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datasets.csv
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id,cid,cmpdname,y_true,source,Set,Problems_Literature,Fold_Specificity,Enzyme Source,Assay,stereoisomer_present,TRAIN_isomer,Multi_Ester,SMILES,Data,distance_hCE1,score_hCE1,distance_hCE2,score_hCE2,TSEI_acyl,TSEI_carbonyl_ox,TSEI_alcohol,rng,bond_carbonyl,bond_alc,E_LUMO,hardness,Dn,charge_carbon,charge_oxygen,delta_charge,i_desc_Atom_Count,i_desc_Atoms_in_Ring_System,i_desc_Bond_Count,i_desc_Bonds_in_Ring_System,i_desc_Centralization,i_desc_Chirality_count,i_desc_Cyclomatic_number,i_desc_Eccentric_connectivity,eccentricity,i_desc_First_Zagreb,i_desc_Gutman_Molecular_Topological,i_desc_Number_of_ring_systems,i_desc_Polarity,i_desc_Quadratic,i_desc_Ramification,i_desc_Ring_Count_10,i_desc_Ring_Count_11,i_desc_Ring_Count_12,i_desc_Ring_Count_13,i_desc_Ring_Count_14,i_desc_Ring_Count_15,i_desc_Ring_Count_16,i_desc_Ring_Count_17,i_desc_Ring_Count_18,i_desc_Ring_Count_19,i_desc_Ring_Count_20,i_desc_Ring_Count_3,i_desc_Ring_Count_4,i_desc_Ring_Count_5,i_desc_Ring_Count_6,i_desc_Ring_Count_7,i_desc_Ring_Count_8,i_desc_Ring_Count_9,i_desc_Ring_bridge_count,i_desc_Ring_perimeter,i_desc_Schultz_Molecular_Topological,i_desc_Second_Zagreb,i_desc_Sum_of_topological_distances_between_Br..Br,i_desc_Sum_of_topological_distances_between_Br..I,i_desc_Sum_of_topological_distances_between_Cl..Br,i_desc_Sum_of_topological_distances_between_Cl..Cl,i_desc_Sum_of_topological_distances_between_Cl..I,i_desc_Sum_of_topological_distances_between_F..Br,i_desc_Sum_of_topological_distances_between_F..Cl,i_desc_Sum_of_topological_distances_between_F..F,i_desc_Sum_of_topological_distances_between_F..I,i_desc_Sum_of_topological_distances_between_I..I,i_desc_Sum_of_topological_distances_between_N..Br,i_desc_Sum_of_topological_distances_between_N..Cl,i_desc_Sum_of_topological_distances_between_N..F,i_desc_Sum_of_topological_distances_between_N..I,i_desc_Sum_of_topological_distances_between_N..N,i_desc_Sum_of_topological_distances_between_N..O,i_desc_Sum_of_topological_distances_between_N..P,i_desc_Sum_of_topological_distances_between_N..S,i_desc_Sum_of_topological_distances_between_O..Br,i_desc_Sum_of_topological_distances_between_O..Cl,i_desc_Sum_of_topological_distances_between_O..F,i_desc_Sum_of_topological_distances_between_O..I,i_desc_Sum_of_topological_distances_between_O..O,i_desc_Sum_of_topological_distances_between_O..P,i_desc_Sum_of_topological_distances_between_O..S,i_desc_Sum_of_topological_distances_between_P..Br,i_desc_Sum_of_topological_distances_between_P..Cl,i_desc_Sum_of_topological_distances_between_P..F,i_desc_Sum_of_topological_distances_between_P..I,i_desc_Sum_of_topological_distances_between_P..P,i_desc_Sum_of_topological_distances_between_S..Br,i_desc_Sum_of_topological_distances_between_S..Cl,i_desc_Sum_of_topological_distances_between_S..F,i_desc_Sum_of_topological_distances_between_S..I,i_desc_Sum_of_topological_distances_between_S..P,i_desc_Sum_of_topological_distances_between_S..S,i_desc_Topological_diameter,i_desc_Topological_radius,i_desc_Total_ring_size,i_desc_Unipolarity,i_desc_Variation,i_desc_Wiener,r_desc_1-path_Kier_alpha-modified_shape_index,r_desc_2-path_Kier_alpha-modified_shape_index,r_desc_3-path_Kier_alpha-modified_shape_index,r_desc_ALOGP1,r_desc_ALOGP10,r_desc_ALOGP2,r_desc_ALOGP3,r_desc_ALOGP4,r_desc_ALOGP5,r_desc_ALOGP6,r_desc_ALOGP7,r_desc_ALOGP8,r_desc_ALOGP9,r_desc_Average_connectivity_index_chi-0,r_desc_Average_connectivity_index_chi-1,r_desc_Average_connectivity_index_chi-2,r_desc_Average_connectivity_index_chi-3,r_desc_Average_connectivity_index_chi-4,r_desc_Average_connectivity_index_chi-5,r_desc_Average_eccentricity,r_desc_Average_valence_connectivity_index_chi-0,r_desc_Average_valence_connectivity_index_chi-1,r_desc_Average_valence_connectivity_index_chi-2,r_desc_Average_valence_connectivity_index_chi-3,r_desc_Average_valence_connectivity_index_chi-4,r_desc_Average_valence_connectivity_index_chi-5,r_desc_Average_vertex_distance_degree,r_desc_Balaban-type_index_from_Z_weighted_distance_matrix_-_Barysz_matrix,r_desc_Balaban-type_index_from_electronegativity_weighted_distance_matrix,r_desc_Balaban-type_index_from_mass_weighted_distance_matrix,r_desc_Balaban-type_index_from_polarizability_weighted_distance_matrix,r_desc_Balaban-type_index_from_van_der_waals_weighted_distance_matrix,r_desc_Balaban_centric,r_desc_Balaban_distance_connectivity_index,r_desc_Connectivity_chi-1_Randic_connectivity,r_desc_Connectivity_index_chi-0,r_desc_Connectivity_index_chi-2,r_desc_Connectivity_index_chi-3,r_desc_Connectivity_index_chi-4,r_desc_Connectivity_index_chi-5,r_desc_E-state_topological_parameter,r_desc_Eccentric,r_desc_First_Mohar,r_desc_First_Zagreb_index_by_valence_vertex_degrees,r_desc_Global_topological_charge,r_desc_Gutman_MTI_by_valence_vertex_degrees,r_desc_Harary,r_desc_Hyper-distance-path_index,r_desc_Kier_Hall_electronegativity,r_desc_Kier_benzene-likeliness_index,r_desc_Kier_flexibility,r_desc_Log_of_product_of_row_sums,r_desc_Lopping_centric,r_desc_MR1,r_desc_MR2,r_desc_MR3,r_desc_MR4,r_desc_MR5,r_desc_MR6,r_desc_MR7,r_desc_MR8,r_desc_Maximal_electrotopological_negative_variation,r_desc_Maximal_electrotopological_positive_variation,r_desc_Mean_Distance_Degree_Deviation,r_desc_Mean_Square_Distance_Balaban,r_desc_Mean_Wiener,r_desc_Mean_topological_charge_index_of_order_1,r_desc_Mean_topological_charge_index_of_order_10,r_desc_Mean_topological_charge_index_of_order_2,r_desc_Mean_topological_charge_index_of_order_3,r_desc_Mean_topological_charge_index_of_order_4,r_desc_Mean_topological_charge_index_of_order_5,r_desc_Mean_topological_charge_index_of_order_6,r_desc_Mean_topological_charge_index_of_order_7,r_desc_Mean_topological_charge_index_of_order_8,r_desc_Mean_topological_charge_index_of_order_9,r_desc_Modified_Randic_connectivity,r_desc_Molecular_electrotopological_variation,r_desc_Molecule_cyclized_degree,r_desc_Narumi_Geometric_Topological,r_desc_Narumi_Harmonic_Topological,r_desc_Narumi_Simple_Topological,r_desc_Normalized_number_of_ring_systems,r_desc_PEOE1,r_desc_PEOE10,r_desc_PEOE11,r_desc_PEOE12,r_desc_PEOE13,r_desc_PEOE14,r_desc_PEOE2,r_desc_PEOE3,r_desc_PEOE4,r_desc_PEOE5,r_desc_PEOE6,r_desc_PEOE7,r_desc_PEOE8,r_desc_PEOE9,r_desc_Petitjean_2D_shape,r_desc_Pogliani,r_desc_Quasi_Wiener,r_desc_Radial_centric,r_desc_Reciprocal_hyper-distance-path_index,r_desc_Ring_Fusion_degree,r_desc_Ring_Fusion_density,r_desc_Ring_complexity_index,r_desc_Schultz_Molecular_Topological_by_valence_vertex_degrees,r_desc_Second_Mohar,r_desc_Second_Zagreb_index_by_valence_vertex_degrees,r_desc_Solvation_connectivity_index_chi-0,r_desc_Solvation_connectivity_index_chi-1,r_desc_Solvation_connectivity_index_chi-2,r_desc_Solvation_connectivity_index_chi-3,r_desc_Solvation_connectivity_index_chi-4,r_desc_Solvation_connectivity_index_chi-5,r_desc_Spanning_tree_number,r_desc_Square_reciprocal_distance_sum,r_desc_Superpendentic,r_desc_Topological_charge_index_of_order_1,r_desc_Topological_charge_index_of_order_10,r_desc_Topological_charge_index_of_order_2,r_desc_Topological_charge_index_of_order_3,r_desc_Topological_charge_index_of_order_4,r_desc_Topological_charge_index_of_order_5,r_desc_Topological_charge_index_of_order_6,r_desc_Topological_charge_index_of_order_7,r_desc_Topological_charge_index_of_order_8,r_desc_Topological_charge_index_of_order_9,r_desc_Total_structure_connectivity,r_desc_Valence_connectivity_index_chi-0,r_desc_Valence_connectivity_index_chi-1,r_desc_Valence_connectivity_index_chi-2,r_desc_Valence_connectivity_index_chi-3,r_desc_Valence_connectivity_index_chi-4,r_desc_Valence_connectivity_index_chi-5,r_desc_Van_der_Waals_surface_area,r_desc_Wiener-type_index_from_Z_weighted_distance_matrix_-_Barysz_matrix,r_desc_Wiener-type_index_from_electronegativity_weighted_distance_matrix,r_desc_Wiener-type_index_from_mass_weighted_distance_matrix,r_desc_Wiener-type_index_from_polarizability_weighted_distance_matrix,r_desc_Wiener-type_index_from_van_der_waals_weighted_distance_matrix,r_desc_Xu,r_desc_path/walk_2_-_Randic_shape_index,r_desc_path/walk_3_-_Randic_shape_index,r_desc_path/walk_4_-_Randic_shape_index,r_desc_path/walk_5_-_Randic_shape_index,r_desc_reciprocal_distance_Randic-type_index,r_desc_reciprocal_distance_square_Randic-type_index,MW,num_atoms,vol,TPSA,logP,LabutASA,MW_acyl,num_atoms_acyl,vol_acyl,TPSA_acyl,logP_acyl,LabutASA_acyl,MW_alc,num_atoms_alc,vol_alc,TPSA_alc,logP_alc,LabutASA_alc,ratio_MW,ratio_vol,ratio_num_atoms,ratio_TPSA,ratio_logP,i_desc_Atom_Count_acyl,i_desc_Atoms_in_Ring_System_acyl,i_desc_Bond_Count_acyl,i_desc_Bonds_in_Ring_System_acyl,i_desc_Centralization_acyl,i_desc_Chirality_count_acyl,i_desc_Cyclomatic_number_acyl,i_desc_Eccentric_connectivity_acyl,eccentricity_acyl,i_desc_First_Zagreb_acyl,i_desc_Gutman_Molecular_Topological_acyl,i_desc_Number_of_ring_systems_acyl,i_desc_Polarity_acyl,i_desc_Quadratic_acyl,i_desc_Ramification_acyl,i_desc_Ring_Count_10_acyl,i_desc_Ring_Count_11_acyl,i_desc_Ring_Count_12_acyl,i_desc_Ring_Count_13_acyl,i_desc_Ring_Count_14_acyl,i_desc_Ring_Count_15_acyl,i_desc_Ring_Count_16_acyl,i_desc_Ring_Count_17_acyl,i_desc_Ring_Count_18_acyl,i_desc_Ring_Count_19_acyl,i_desc_Ring_Count_20_acyl,i_desc_Ring_Count_3_acyl,i_desc_Ring_Count_4_acyl,i_desc_Ring_Count_5_acyl,i_desc_Ring_Count_6_acyl,i_desc_Ring_Count_7_acyl,i_desc_Ring_Count_8_acyl,i_desc_Ring_Count_9_acyl,i_desc_Ring_bridge_count_acyl,i_desc_Ring_perimeter_acyl,i_desc_Schultz_Molecular_Topological_acyl,i_desc_Second_Zagreb_acyl,i_desc_Sum_of_topological_distances_between_Br..Br_acyl,i_desc_Sum_of_topological_distances_between_Br..I_acyl,i_desc_Sum_of_topological_distances_between_Cl..Br_acyl,i_desc_Sum_of_topological_distances_between_Cl..Cl_acyl,i_desc_Sum_of_topological_distances_between_Cl..I_acyl,i_desc_Sum_of_topological_distances_between_F..Br_acyl,i_desc_Sum_of_topological_distances_between_F..Cl_acyl,i_desc_Sum_of_topological_distances_between_F..F_acyl,i_desc_Sum_of_topological_distances_between_F..I_acyl,i_desc_Sum_of_topological_distances_between_I..I_acyl,i_desc_Sum_of_topological_distances_between_N..Br_acyl,i_desc_Sum_of_topological_distances_between_N..Cl_acyl,i_desc_Sum_of_topological_distances_between_N..F_acyl,i_desc_Sum_of_topological_distances_between_N..I_acyl,i_desc_Sum_of_topological_distances_between_N..N_acyl,i_desc_Sum_of_topological_distances_between_N..O_acyl,i_desc_Sum_of_topological_distances_between_N..P_acyl,i_desc_Sum_of_topological_distances_between_N..S_acyl,i_desc_Sum_of_topological_distances_between_O..Br_acyl,i_desc_Sum_of_topological_distances_between_O..Cl_acyl,i_desc_Sum_of_topological_distances_between_O..F_acyl,i_desc_Sum_of_topological_distances_between_O..I_acyl,i_desc_Sum_of_topological_distances_between_O..O_acyl,i_desc_Sum_of_topological_distances_between_O..P_acyl,i_desc_Sum_of_topological_distances_between_O..S_acyl,i_desc_Sum_of_topological_distances_between_P..Br_acyl,i_desc_Sum_of_topological_distances_between_P..Cl_acyl,i_desc_Sum_of_topological_distances_between_P..F_acyl,i_desc_Sum_of_topological_distances_between_P..I_acyl,i_desc_Sum_of_topological_distances_between_P..P_acyl,i_desc_Sum_of_topological_distances_between_S..Br_acyl,i_desc_Sum_of_topological_distances_between_S..Cl_acyl,i_desc_Sum_of_topological_distances_between_S..F_acyl,i_desc_Sum_of_topological_distances_between_S..I_acyl,i_desc_Sum_of_topological_distances_between_S..P_acyl,i_desc_Sum_of_topological_distances_between_S..S_acyl,i_desc_Topological_diameter_acyl,i_desc_Topological_radius_acyl,i_desc_Total_ring_size_acyl,i_desc_Unipolarity_acyl,i_desc_Variation_acyl,i_desc_Wiener_acyl,r_desc_1-path_Kier_alpha-modified_shape_index_acyl,r_desc_2-path_Kier_alpha-modified_shape_index_acyl,r_desc_3-path_Kier_alpha-modified_shape_index_acyl,r_desc_ALOGP1_acyl,r_desc_ALOGP10_acyl,r_desc_ALOGP2_acyl,r_desc_ALOGP3_acyl,r_desc_ALOGP4_acyl,r_desc_ALOGP5_acyl,r_desc_ALOGP6_acyl,r_desc_ALOGP7_acyl,r_desc_ALOGP8_acyl,r_desc_ALOGP9_acyl,r_desc_Average_connectivity_index_chi-0_acyl,r_desc_Average_connectivity_index_chi-1_acyl,r_desc_Average_connectivity_index_chi-2_acyl,r_desc_Average_connectivity_index_chi-3_acyl,r_desc_Average_connectivity_index_chi-4_acyl,r_desc_Average_connectivity_index_chi-5_acyl,r_desc_Average_eccentricity_acyl,r_desc_Average_valence_connectivity_index_chi-0_acyl,r_desc_Average_valence_connectivity_index_chi-1_acyl,r_desc_Average_valence_connectivity_index_chi-2_acyl,r_desc_Average_valence_connectivity_index_chi-3_acyl,r_desc_Average_valence_connectivity_index_chi-4_acyl,r_desc_Average_valence_connectivity_index_chi-5_acyl,r_desc_Average_vertex_distance_degree_acyl,r_desc_Balaban-type_index_from_Z_weighted_distance_matrix_-_Barysz_matrix_acyl,r_desc_Balaban-type_index_from_electronegativity_weighted_distance_matrix_acyl,r_desc_Balaban-type_index_from_mass_weighted_distance_matrix_acyl,r_desc_Balaban-type_index_from_polarizability_weighted_distance_matrix_acyl,r_desc_Balaban-type_index_from_van_der_waals_weighted_distance_matrix_acyl,r_desc_Balaban_centric_acyl,r_desc_Balaban_distance_connectivity_index_acyl,r_desc_Connectivity_chi-1_Randic_connectivity_acyl,r_desc_Connectivity_index_chi-0_acyl,r_desc_Connectivity_index_chi-2_acyl,r_desc_Connectivity_index_chi-3_acyl,r_desc_Connectivity_index_chi-4_acyl,r_desc_Connectivity_index_chi-5_acyl,r_desc_E-state_topological_parameter_acyl,r_desc_Eccentric_acyl,r_desc_First_Mohar_acyl,r_desc_First_Zagreb_index_by_valence_vertex_degrees_acyl,r_desc_Global_topological_charge_acyl,r_desc_Gutman_MTI_by_valence_vertex_degrees_acyl,r_desc_Harary_acyl,r_desc_Hyper-distance-path_index_acyl,r_desc_Kier_Hall_electronegativity_acyl,r_desc_Kier_benzene-likeliness_index_acyl,r_desc_Kier_flexibility_acyl,r_desc_Log_of_product_of_row_sums_acyl,r_desc_Lopping_centric_acyl,r_desc_MR1_acyl,r_desc_MR2_acyl,r_desc_MR3_acyl,r_desc_MR4_acyl,r_desc_MR5_acyl,r_desc_MR6_acyl,r_desc_MR7_acyl,r_desc_MR8_acyl,r_desc_Maximal_electrotopological_negative_variation_acyl,r_desc_Maximal_electrotopological_positive_variation_acyl,r_desc_Mean_Distance_Degree_Deviation_acyl,r_desc_Mean_Square_Distance_Balaban_acyl,r_desc_Mean_Wiener_acyl,r_desc_Mean_topological_charge_index_of_order_1_acyl,r_desc_Mean_topological_charge_index_of_order_10_acyl,r_desc_Mean_topological_charge_index_of_order_2_acyl,r_desc_Mean_topological_charge_index_of_order_3_acyl,r_desc_Mean_topological_charge_index_of_order_4_acyl,r_desc_Mean_topological_charge_index_of_order_5_acyl,r_desc_Mean_topological_charge_index_of_order_6_acyl,r_desc_Mean_topological_charge_index_of_order_7_acyl,r_desc_Mean_topological_charge_index_of_order_8_acyl,r_desc_Mean_topological_charge_index_of_order_9_acyl,r_desc_Modified_Randic_connectivity_acyl,r_desc_Molecular_electrotopological_variation_acyl,r_desc_Molecule_cyclized_degree_acyl,r_desc_Narumi_Geometric_Topological_acyl,r_desc_Narumi_Harmonic_Topological_acyl,r_desc_Narumi_Simple_Topological_acyl,r_desc_Normalized_number_of_ring_systems_acyl,r_desc_PEOE1_acyl,r_desc_PEOE10_acyl,r_desc_PEOE11_acyl,r_desc_PEOE12_acyl,r_desc_PEOE13_acyl,r_desc_PEOE14_acyl,r_desc_PEOE2_acyl,r_desc_PEOE3_acyl,r_desc_PEOE4_acyl,r_desc_PEOE5_acyl,r_desc_PEOE6_acyl,r_desc_PEOE7_acyl,r_desc_PEOE8_acyl,r_desc_PEOE9_acyl,r_desc_Petitjean_2D_shape_acyl,r_desc_Pogliani_acyl,r_desc_Quasi_Wiener_acyl,r_desc_Radial_centric_acyl,r_desc_Reciprocal_hyper-distance-path_index_acyl,r_desc_Ring_Fusion_degree_acyl,r_desc_Ring_Fusion_density_acyl,r_desc_Ring_complexity_index_acyl,r_desc_Schultz_Molecular_Topological_by_valence_vertex_degrees_acyl,r_desc_Second_Mohar_acyl,r_desc_Second_Zagreb_index_by_valence_vertex_degrees_acyl,r_desc_Solvation_connectivity_index_chi-0_acyl,r_desc_Solvation_connectivity_index_chi-1_acyl,r_desc_Solvation_connectivity_index_chi-2_acyl,r_desc_Solvation_connectivity_index_chi-3_acyl,r_desc_Solvation_connectivity_index_chi-4_acyl,r_desc_Solvation_connectivity_index_chi-5_acyl,r_desc_Spanning_tree_number_acyl,r_desc_Square_reciprocal_distance_sum_acyl,r_desc_Superpendentic_acyl,r_desc_Topological_charge_index_of_order_1_acyl,r_desc_Topological_charge_index_of_order_10_acyl,r_desc_Topological_charge_index_of_order_2_acyl,r_desc_Topological_charge_index_of_order_3_acyl,r_desc_Topological_charge_index_of_order_4_acyl,r_desc_Topological_charge_index_of_order_5_acyl,r_desc_Topological_charge_index_of_order_6_acyl,r_desc_Topological_charge_index_of_order_7_acyl,r_desc_Topological_charge_index_of_order_8_acyl,r_desc_Topological_charge_index_of_order_9_acyl,r_desc_Total_structure_connectivity_acyl,r_desc_Valence_connectivity_index_chi-0_acyl,r_desc_Valence_connectivity_index_chi-1_acyl,r_desc_Valence_connectivity_index_chi-2_acyl,r_desc_Valence_connectivity_index_chi-3_acyl,r_desc_Valence_connectivity_index_chi-4_acyl,r_desc_Valence_connectivity_index_chi-5_acyl,r_desc_Van_der_Waals_surface_area_acyl,r_desc_Wiener-type_index_from_Z_weighted_distance_matrix_-_Barysz_matrix_acyl,r_desc_Wiener-type_index_from_electronegativity_weighted_distance_matrix_acyl,r_desc_Wiener-type_index_from_mass_weighted_distance_matrix_acyl,r_desc_Wiener-type_index_from_polarizability_weighted_distance_matrix_acyl,r_desc_Wiener-type_index_from_van_der_waals_weighted_distance_matrix_acyl,r_desc_Xu_acyl,r_desc_path/walk_2_-_Randic_shape_index_acyl,r_desc_path/walk_3_-_Randic_shape_index_acyl,r_desc_path/walk_4_-_Randic_shape_index_acyl,r_desc_path/walk_5_-_Randic_shape_index_acyl,r_desc_reciprocal_distance_Randic-type_index_acyl,r_desc_reciprocal_distance_square_Randic-type_index_acyl,i_desc_Atom_Count_alc,i_desc_Atoms_in_Ring_System_alc,i_desc_Bond_Count_alc,i_desc_Bonds_in_Ring_System_alc,i_desc_Centralization_alc,i_desc_Chirality_count_alc,i_desc_Cyclomatic_number_alc,i_desc_Eccentric_connectivity_alc,eccentricity_alc,i_desc_First_Zagreb_alc,i_desc_Gutman_Molecular_Topological_alc,i_desc_Number_of_ring_systems_alc,i_desc_Polarity_alc,i_desc_Quadratic_alc,i_desc_Ramification_alc,i_desc_Ring_Count_10_alc,i_desc_Ring_Count_11_alc,i_desc_Ring_Count_12_alc,i_desc_Ring_Count_13_alc,i_desc_Ring_Count_14_alc,i_desc_Ring_Count_15_alc,i_desc_Ring_Count_16_alc,i_desc_Ring_Count_17_alc,i_desc_Ring_Count_18_alc,i_desc_Ring_Count_19_alc,i_desc_Ring_Count_20_alc,i_desc_Ring_Count_3_alc,i_desc_Ring_Count_4_alc,i_desc_Ring_Count_5_alc,i_desc_Ring_Count_6_alc,i_desc_Ring_Count_7_alc,i_desc_Ring_Count_8_alc,i_desc_Ring_Count_9_alc,i_desc_Ring_bridge_count_alc,i_desc_Ring_perimeter_alc,i_desc_Schultz_Molecular_Topological_alc,i_desc_Second_Zagreb_alc,i_desc_Sum_of_topological_distances_between_Br..Br_alc,i_desc_Sum_of_topological_distances_between_Br..I_alc,i_desc_Sum_of_topological_distances_between_Cl..Br_alc,i_desc_Sum_of_topological_distances_between_Cl..Cl_alc,i_desc_Sum_of_topological_distances_between_Cl..I_alc,i_desc_Sum_of_topological_distances_between_F..Br_alc,i_desc_Sum_of_topological_distances_between_F..Cl_alc,i_desc_Sum_of_topological_distances_between_F..F_alc,i_desc_Sum_of_topological_distances_between_F..I_alc,i_desc_Sum_of_topological_distances_between_I..I_alc,i_desc_Sum_of_topological_distances_between_N..Br_alc,i_desc_Sum_of_topological_distances_between_N..Cl_alc,i_desc_Sum_of_topological_distances_between_N..F_alc,i_desc_Sum_of_topological_distances_between_N..I_alc,i_desc_Sum_of_topological_distances_between_N..N_alc,i_desc_Sum_of_topological_distances_between_N..O_alc,i_desc_Sum_of_topological_distances_between_N..P_alc,i_desc_Sum_of_topological_distances_between_N..S_alc,i_desc_Sum_of_topological_distances_between_O..Br_alc,i_desc_Sum_of_topological_distances_between_O..Cl_alc,i_desc_Sum_of_topological_distances_between_O..F_alc,i_desc_Sum_of_topological_distances_between_O..I_alc,i_desc_Sum_of_topological_distances_between_O..O_alc,i_desc_Sum_of_topological_distances_between_O..P_alc,i_desc_Sum_of_topological_distances_between_O..S_alc,i_desc_Sum_of_topological_distances_between_P..Br_alc,i_desc_Sum_of_topological_distances_between_P..Cl_alc,i_desc_Sum_of_topological_distances_between_P..F_alc,i_desc_Sum_of_topological_distances_between_P..I_alc,i_desc_Sum_of_topological_distances_between_P..P_alc,i_desc_Sum_of_topological_distances_between_S..Br_alc,i_desc_Sum_of_topological_distances_between_S..Cl_alc,i_desc_Sum_of_topological_distances_between_S..F_alc,i_desc_Sum_of_topological_distances_between_S..I_alc,i_desc_Sum_of_topological_distances_between_S..P_alc,i_desc_Sum_of_topological_distances_between_S..S_alc,i_desc_Topological_diameter_alc,i_desc_Topological_radius_alc,i_desc_Total_ring_size_alc,i_desc_Unipolarity_alc,i_desc_Variation_alc,i_desc_Wiener_alc,r_desc_1-path_Kier_alpha-modified_shape_index_alc,r_desc_2-path_Kier_alpha-modified_shape_index_alc,r_desc_3-path_Kier_alpha-modified_shape_index_alc,r_desc_ALOGP1_alc,r_desc_ALOGP10_alc,r_desc_ALOGP2_alc,r_desc_ALOGP3_alc,r_desc_ALOGP4_alc,r_desc_ALOGP5_alc,r_desc_ALOGP6_alc,r_desc_ALOGP7_alc,r_desc_ALOGP8_alc,r_desc_ALOGP9_alc,r_desc_Average_connectivity_index_chi-0_alc,r_desc_Average_connectivity_index_chi-1_alc,r_desc_Average_connectivity_index_chi-2_alc,r_desc_Average_connectivity_index_chi-3_alc,r_desc_Average_connectivity_index_chi-4_alc,r_desc_Average_connectivity_index_chi-5_alc,r_desc_Average_eccentricity_alc,r_desc_Average_valence_connectivity_index_chi-0_alc,r_desc_Average_valence_connectivity_index_chi-1_alc,r_desc_Average_valence_connectivity_index_chi-2_alc,r_desc_Average_valence_connectivity_index_chi-3_alc,r_desc_Average_valence_connectivity_index_chi-4_alc,r_desc_Average_valence_connectivity_index_chi-5_alc,r_desc_Average_vertex_distance_degree_alc,r_desc_Balaban-type_index_from_Z_weighted_distance_matrix_-_Barysz_matrix_alc,r_desc_Balaban-type_index_from_electronegativity_weighted_distance_matrix_alc,r_desc_Balaban-type_index_from_mass_weighted_distance_matrix_alc,r_desc_Balaban-type_index_from_polarizability_weighted_distance_matrix_alc,r_desc_Balaban-type_index_from_van_der_waals_weighted_distance_matrix_alc,r_desc_Balaban_centric_alc,r_desc_Balaban_distance_connectivity_index_alc,r_desc_Connectivity_chi-1_Randic_connectivity_alc,r_desc_Connectivity_index_chi-0_alc,r_desc_Connectivity_index_chi-2_alc,r_desc_Connectivity_index_chi-3_alc,r_desc_Connectivity_index_chi-4_alc,r_desc_Connectivity_index_chi-5_alc,r_desc_E-state_topological_parameter_alc,r_desc_Eccentric_alc,r_desc_First_Mohar_alc,r_desc_First_Zagreb_index_by_valence_vertex_degrees_alc,r_desc_Global_topological_charge_alc,r_desc_Gutman_MTI_by_valence_vertex_degrees_alc,r_desc_Harary_alc,r_desc_Hyper-distance-path_index_alc,r_desc_Kier_Hall_electronegativity_alc,r_desc_Kier_benzene-likeliness_index_alc,r_desc_Kier_flexibility_alc,r_desc_Log_of_product_of_row_sums_alc,r_desc_Lopping_centric_alc,r_desc_MR1_alc,r_desc_MR2_alc,r_desc_MR3_alc,r_desc_MR4_alc,r_desc_MR5_alc,r_desc_MR6_alc,r_desc_MR7_alc,r_desc_MR8_alc,r_desc_Maximal_electrotopological_negative_variation_alc,r_desc_Maximal_electrotopological_positive_variation_alc,r_desc_Mean_Distance_Degree_Deviation_alc,r_desc_Mean_Square_Distance_Balaban_alc,r_desc_Mean_Wiener_alc,r_desc_Mean_topological_charge_index_of_order_1_alc,r_desc_Mean_topological_charge_index_of_order_10_alc,r_desc_Mean_topological_charge_index_of_order_2_alc,r_desc_Mean_topological_charge_index_of_order_3_alc,r_desc_Mean_topological_charge_index_of_order_4_alc,r_desc_Mean_topological_charge_index_of_order_5_alc,r_desc_Mean_topological_charge_index_of_order_6_alc,r_desc_Mean_topological_charge_index_of_order_7_alc,r_desc_Mean_topological_charge_index_of_order_8_alc,r_desc_Mean_topological_charge_index_of_order_9_alc,r_desc_Modified_Randic_connectivity_alc,r_desc_Molecular_electrotopological_variation_alc,r_desc_Molecule_cyclized_degree_alc,r_desc_Narumi_Geometric_Topological_alc,r_desc_Narumi_Harmonic_Topological_alc,r_desc_Narumi_Simple_Topological_alc,r_desc_Normalized_number_of_ring_systems_alc,r_desc_PEOE1_alc,r_desc_PEOE10_alc,r_desc_PEOE11_alc,r_desc_PEOE12_alc,r_desc_PEOE13_alc,r_desc_PEOE14_alc,r_desc_PEOE2_alc,r_desc_PEOE3_alc,r_desc_PEOE4_alc,r_desc_PEOE5_alc,r_desc_PEOE6_alc,r_desc_PEOE7_alc,r_desc_PEOE8_alc,r_desc_PEOE9_alc,r_desc_Petitjean_2D_shape_alc,r_desc_Pogliani_alc,r_desc_Quasi_Wiener_alc,r_desc_Radial_centric_alc,r_desc_Reciprocal_hyper-distance-path_index_alc,r_desc_Ring_Fusion_degree_alc,r_desc_Ring_Fusion_density_alc,r_desc_Ring_complexity_index_alc,r_desc_Schultz_Molecular_Topological_by_valence_vertex_degrees_alc,r_desc_Second_Mohar_alc,r_desc_Second_Zagreb_index_by_valence_vertex_degrees_alc,r_desc_Solvation_connectivity_index_chi-0_alc,r_desc_Solvation_connectivity_index_chi-1_alc,r_desc_Solvation_connectivity_index_chi-2_alc,r_desc_Solvation_connectivity_index_chi-3_alc,r_desc_Solvation_connectivity_index_chi-4_alc,r_desc_Solvation_connectivity_index_chi-5_alc,r_desc_Spanning_tree_number_alc,r_desc_Square_reciprocal_distance_sum_alc,r_desc_Superpendentic_alc,r_desc_Topological_charge_index_of_order_1_alc,r_desc_Topological_charge_index_of_order_10_alc,r_desc_Topological_charge_index_of_order_2_alc,r_desc_Topological_charge_index_of_order_3_alc,r_desc_Topological_charge_index_of_order_4_alc,r_desc_Topological_charge_index_of_order_5_alc,r_desc_Topological_charge_index_of_order_6_alc,r_desc_Topological_charge_index_of_order_7_alc,r_desc_Topological_charge_index_of_order_8_alc,r_desc_Topological_charge_index_of_order_9_alc,r_desc_Total_structure_connectivity_alc,r_desc_Valence_connectivity_index_chi-0_alc,r_desc_Valence_connectivity_index_chi-1_alc,r_desc_Valence_connectivity_index_chi-2_alc,r_desc_Valence_connectivity_index_chi-3_alc,r_desc_Valence_connectivity_index_chi-4_alc,r_desc_Valence_connectivity_index_chi-5_alc,r_desc_Van_der_Waals_surface_area_alc,r_desc_Wiener-type_index_from_Z_weighted_distance_matrix_-_Barysz_matrix_alc,r_desc_Wiener-type_index_from_electronegativity_weighted_distance_matrix_alc,r_desc_Wiener-type_index_from_mass_weighted_distance_matrix_alc,r_desc_Wiener-type_index_from_polarizability_weighted_distance_matrix_alc,r_desc_Wiener-type_index_from_van_der_waals_weighted_distance_matrix_alc,r_desc_Xu_alc,r_desc_path/walk_2_-_Randic_shape_index_alc,r_desc_path/walk_3_-_Randic_shape_index_alc,r_desc_path/walk_4_-_Randic_shape_index_alc,r_desc_path/walk_5_-_Randic_shape_index_alc,r_desc_reciprocal_distance_Randic-type_index_alc,r_desc_reciprocal_distance_square_Randic-type_index_alc,i_qp_#NandO,i_qp_#acid,i_qp_#amide,i_qp_#amidine,i_qp_#amine,i_qp_#in34,i_qp_#in56,i_qp_#metab,i_qp_#nonHatm,i_qp_#noncon,i_qp_#ringatoms,i_qp_#rotor,i_qp_#rtvFG,i_qp_#stars,i_qp_CNS,i_qp_HumanOralAbsorption,i_qp_RuleOfFive,i_qp_RuleOfThree,r_qp_ACxDN^.5/SA,r_qp_CIQPlogS,r_qp_EA(eV),r_qp_FISA,r_qp_FOSA,r_qp_IP(eV),r_qp_Jm,r_qp_PISA,r_qp_PSA,r_qp_PercentHumanOralAbsorption,r_qp_QPPCaco,r_qp_QPPMDCK,r_qp_QPlogBB,r_qp_QPlogHERG,r_qp_QPlogKhsa,r_qp_QPlogKp,r_qp_QPlogPC16,r_qp_QPlogPo/w,r_qp_QPlogPoct,r_qp_QPlogPw,r_qp_QPlogS,r_qp_QPpolrz,r_qp_SASA,r_qp_SAamideO,r_qp_SAfluorine,r_qp_WPSA,r_qp_accptHB,r_qp_dip^2/V,r_qp_dipole,r_qp_donorHB,r_qp_glob,r_qp_volume,covdock_hCE1,covscore_hCE1,TSEI_carbonyl,Falsecount,covdock_hCE2,covscore_hCE2,GSEI_CE1,GSEI_CE2,FP12,FP13,FP23,FP42,FP49,FP65,FP71,FP74,FP77,FP98,FP104,FP113,FP127,FP131,FP146,FP148,FP166,FP171,FP184,FP213,FP223,FP230,FP240,FP247,FP248,FP249,FP254,FP258,FP296,FP298,FP318,FP322,FP341,FP344,FP357,FP363,FP371,FP408,FP418,FP445,FP494,nrot_alc,nrot_acyl
1,121304016,Remdesivir,0,DrugBank,TRAIN,none,100,Microsome,LC-MS,0,1,0,CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1,1,5.1408718132,-7.82551575,5.9956275735,-9.52404022,2.831,1.448,2.6,False,1.234298,1.3510587922,-1.052791,3.809476,-0.582296,0.558327,-0.530154,1.088481,42,20,45,21,3870,6,4,1241,589,220,27335,3,72,29,15,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,20,26651,263,0,0,0,0,0,0,0,0,0,0,0,0,0,0,85,366,43,0,0,0,0,0,149,26,0,0,0,0,0,0,0,0,0,0,0,0,18,9,22,211,230,6366,31.72184187,13.3982025,6.73888895,76.59007452,233.85687784,101.13560152,133.72874354,27.8917932,14.98599255,18.76969646,10.55059766,0,7.67369033,0.72602354,0.44597033,0.27837711,0.18045061,0.11120362,0.0693141,14.02380952,0.58061293,0.33529003,0.17930638,0.10033151,0.05374645,0.02747149,303.14285714,1.99408992,1.75404806,1.99803768,1.05174664,1.04900965,0,1.43342667,20.06866498,30.49298858,18.0945119,15.87965361,12.56600918,9.42671766,148.18574473,1.93310658,336.41777315,639.30864198,0.53305155,77232.88888889,192.2837917,33913,15.86728395,1.00587009,10.1194205,103.85001159,0,0,0,0,0,0,0,0,625.18306761,5.12163388,6.90171693,51.14965986,8.44879363,7.39372822,0.23333333,0.00733242,0.1025641,0.06404321,0.04386541,0.02465873,0.02125235,0.01516601,0.01162168,0.00921429,135.42125163,78.2767647,0.47619048,1.98142423,1.81294964,28.72026751,0.75,50.30030216,83.66054923,0,6.15745759,9.08077751,8.1969666,45.54582179,30.71754484,24.80139565,0,59.57357123,47.24528701,113.98758795,145.91580605,1,94.66666667,5613.84482759,3.18011244,102.90315878,1.33333333,0.1,1.1,45253.5308642,5.87220215,553.22222222,30.74298858,20.84899506,19.32896613,17.05172357,13.91644103,10.66886715,6.76849321,83.51404997,26.72333259,10.5,0.432613,6.66666667,4.61111111,3.11444444,1.72611111,1.4876644,1.00095663,0.74378779,0.58971451,5.8E-07,24.385743,15.08805133,11.65491497,8.82917323,6.07334935,3.73612241,625.18306761,4604.2372449,5191.12436172,4595.93590939,8632.18071035,8617.02048385,37.0886968,0.58585601,0.36134414,0.18497525,0.09374139,4.8091138,431.0644239,602.22539871,42,463.352,203.55,2.31218,242.4883606902,508.136583706,36,385.624,214.55,0.41738,203.9793965265,108.149390036,8,97.904,20.23,1.4149,46.8498361103,4.698469252,3.9387971891,4.5,10.6055363322,0.2949890452,36,20,39,21,2350,6,4,912,429,194,17609,3,63,28,14,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,20,17047,234,0,0,0,0,0,0,0,0,0,0,0,0,0,0,85,366,43,0,0,0,0,0,149,26,0,0,0,0,0,0,0,0,0,0,0,0,15,8,22,158,148,4019,25.87230115,10.04071744,4.91739652,35.22820782,128.01126045,101.13560152,154.08679349,18.87683116,14.98599255,18.76969646,10.55059766,0,7.67369033,0.72464476,0.43843099,0.27760987,0.17546029,0.10692781,0.06834151,11.91666667,0.54794549,0.31230514,0.16690674,0.09151963,0.0503032,0.02664007,223.27777778,2.08614496,1.82885617,2.06849324,1.09303472,1.0857782,0,1.45891567,17.09880852,26.08721119,16.1013727,13.86136298,11.12049178,8.67937171,114.83163413,1.65277778,237.05335108,605.30864198,0.55467171,59972.66666667,157.84382562,18657,15.86728395,0.93691542,7.21601293,84.2687928,0,0,0,0,0,0,0,0,489.31867144,5.14037894,6.39568345,36.73765432,7.26974596,6.37936508,0.24358974,0.00754532,0.10344828,0.06723986,0.04636201,0.02283242,0.0235382,0.01592648,0.01313164,0.01105776,117.27121488,74.68076986,0.55555556,1.99421771,1.81512605,24.8490665,0.75,56.63254979,83.66054923,0,11.16829787,9.08077751,8.1969666,45.54582179,30.71754484,24.80139565,0,26.68147659,46.186357,24.4259117,122.22102287,0.875,82.66666667,3409.65172414,2.89796806,88.26021201,1.33333333,0.1,1.1,31689.75308642,5.03753796,515.22222222,26.33721119,17.87913861,17.33582693,15.03343294,12.48818253,9.93372509,6.76849321,72.00130246,22.47593543,9.5,0.30935823,6,4.23611111,2.87444444,1.39277778,1.36521542,0.87595663,0.66971372,0.51971451,4.02E-06,19.72603769,12.17990041,9.68059082,7.23005067,5.23153322,3.38328832,489.31867144,2793.2994898,3182.08966244,2830.88542749,5317.88329933,5349.06463506,32.47615582,0.59646164,0.36285373,0.18796473,0.100147,4.33336228,358.16203676,7,0,6,0,33,0,0,36,23,24,114,0,6,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,174,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,9,8,48,6.96103896,4.12879495,2.63206293,41.36186669,105.84561738,15.87252925,5.01084028,0,0,0,0,0,0,0.8140958,0.55767754,0.34846171,0.28867513,0.28867513,0,3.28571429,0.73512632,0.49253103,0.31084936,0.23548324,0.18229134,0,13.71428571,3.07163526,3.07114212,3.0713977,2.67111771,2.72952826,19,2.99230288,3.34606521,5.69867061,2.09077028,1.73205081,0.8660254,0,10.49467408,0.6122449,-6.4268918,48,0.42361111,226,11.75,90,1,1.4775931,4.10581465,7.88313301,1.44881564,0,0,0,0,0,0,0,168.09085361,1.14583333,2.52601852,2.81632653,2.50713268,2.28571429,0.25,0,0.11111111,0.0625,0,0,0,0,0,0,20.78349807,5.45833333,0,1.57461011,1.44827586,3.17805383,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,32.89209463,1.05893001,96.9725183,16.28394114,1,15,48,1.44881564,9.3,0,0,0,266,1.49601942,32,5.69867061,3.34606521,2.09077028,1.73205081,0.8660254,0,0,8.35416667,4.12175708,1.5,0,0.66666667,0.375,0,0,0,0,0,0,0.20412415,5.14588421,2.9551862,1.86509617,1.41289943,0.54687402,0,168.09085361,46.625,46.6332786,46.62898765,54.56982544,53.24208283,6.81858246,0.5,0.32142857,0.10714286,0,1.69795217,21.56688913,14,0,0,0,0,0,20,6,42,4,20,16,2,5,-2,1,2,0,0.0412332,-6.572,0,257.476,356.925,0,0.0008896219,288.524,201.192,36.998,35.83,13.542,-3.271,-6.575,-0.613,-3.712,19.436,1.392,35.419,25.8,-5.119,55.769,902.925,0,0,0,16.65,0,0,5,0.7734008,1735.15,1,-6.561,2.831,2,1,-7.753,1.284,1.243,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4,9
2,75834,PNPB (4-Nitrophenyl butyrate ),1,"Nucleoside Ester Prodrug Substrate Specificity of Liver Carboxylesterase---Human and Rodent Carboxylesterases: Immunorelatedness, Overlapping Substrate Specificity, Differential Sensitivity to Serine Enzyme Inhibitors, and Tumor-Related Expression",TRAIN,none,4,recombinant,spectrophotometric enzyme activity,0,1,0,CCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-],1,3.6157884341,-6.40648127,3.7361441353,-5.91523123,2.593,1.345,2.604,False,1.234921,1.3611692437,-1.420764,4.556073,-0.577709,0.591123,-0.469036,1.060159,15,6,15,6,225,0,1,223,116,68,1493,1,18,7,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,1659,74,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,0,0,0,0,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,6,41,41,420,11.34806974,5.22729791,3.48679367,23.56720508,125.59417839,35.57530213,24.75178086,8.48964246,0,10.37939449,0,0,0,0.7506099,0.4753486,0.3239143,0.20720939,0.14218639,0.08586807,7.73333333,0.55358809,0.30554367,0.15658324,0.08254048,0.04445638,0.02240553,56,2.97380265,2.97082993,2.97274368,1.69707315,1.8442342,0,2.19379235,7.13022896,11.25914855,6.15437164,4.35139725,3.27028694,2.14670186,34.99632988,1.35111111,0,262,0.50407702,6053,40.23333333,1341,7,0.916631,3.95464941,26.07050332,0,0,0,0,0,0,0,0,228.3575034,2.50233694,4.07516298,10.93333333,4.64142835,4,0.23333333,0,0.08187135,0.04861111,0.03881481,0.03219697,0.02022676,0.02405754,0.01163181,0.01333333,46.07393806,24.34518312,0.4,1.85230713,1.69811321,9.24647942,1,0,4.98086251,0,0,9.08077751,0,24.16064582,0,0,37.32408422,10.61105488,41.41029457,62.56740756,38.22237635,1,34.5,355,2.50558726,27.51493506,1,0,1,3499,3.283195,232,11.25914855,7.13022896,6.15437164,4.35139725,3.27028694,2.14670186,1.79175947,23.67114418,9.06160075,3.5,0,1.55555556,0.875,0.58222222,0.35416667,0.18204082,0.16840278,0.06979088,0.04,0.00982093,8.3038214,4.58315498,2.97508148,1.73335004,1.02249672,0.56013821,228.3575034,312.17857143,312.50276397,312.2904403,556.23765586,509.50396138,15.5345603,0.55809524,0.30192308,0.14507578,0.07000222,2.70312763,84.49134053,209.068807832,15,166.336,69.44,2.3003,86.8192146291,77.057514876,6,75.224,37.3,0.8711,36.7898332233,141.035167266,11,111.008,63.37,1.3004,58.3702533525,0.5463709256,0.6776448544,0.5454545455,0.5886065962,0.669870809,6,0,5,0,16,0,0,31,20,20,73,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,118,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,8,6,32,5.63636364,2.85204991,5.01567398,22.0196609,56.99379398,0,45.10983081,0,0,0,0,0,0,0.83192731,0.55401112,0.4365044,0.28867513,0.28867513,0,3.33333333,0.62827924,0.39767822,0.22874771,0.15462182,0.10693274,0,10.66666667,2.98905293,2.98804524,2.40951834,2.27024497,2.3639497,14,2.62721485,2.77005561,4.99156383,2.18252198,0.8660254,0.57735027,0,7.9809833,0.66666667,-5.06759975,86,0.47222222,304,9,58,2.5,1.19303467,2.6791984,6.1106705,1.45914792,0,0,0,0,0,0,0,124.12328569,2.37731481,2.59930556,2,2.36643191,2.13333333,0.3,0,0.08888889,0.08333333,0,0,0,0,0,0,17.7750342,9.02555556,0,1.51308575,1.38461538,2.48490665,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,10.61105488,5.83499244,62.56740756,0,1,14,32,1.45914792,7.36666667,0,0,0,300,2.05210839,58,4.99156383,2.77005561,2.18252198,0.8660254,0.57735027,0,0,6.70833333,3.50809781,1.5,0,0.44444444,0.25,0,0,0,0,0,0,0.28867513,3.76967545,1.98839111,1.14373854,0.46386547,0.21386547,0,124.12328569,27.875,27.8847838,35.31148505,37.26433915,35.69518879,5.69942331,0.50277778,0.20165945,0.07792208,0,1.57682133,16.00402782,10,6,10,6,60,0,1,88,46,46,420,1,11,6,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,498,50,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,6,18,14,120,6.7137168,2.45861002,1.53521958,1.54754418,68.60038442,35.57530213,20.35804995,0,0,10.37939449,0,0,0,0.75604779,0.46983773,0.3279976,0.21452304,0.13946641,0.09057096,4.6,0.50203248,0.26337292,0.13642366,0.07575198,0.04102489,0.02168277,24,3.29884123,3.29502161,3.29796944,2.01798036,2.20649402,0,2.2599026,4.6983773,7.56047793,4.26396885,3.00332256,1.95252975,1.44913529,16.21159108,1,0,190,0.54042606,2257,22.6,262,5.5,0.79011875,1.65064114,13.72420427,0,0,0,0,0,0,0,0,136.46067516,2.51444444,3.0361489,4,2.99629401,2.66666667,0.25,0,0.1025641,0.04545455,0.0637037,0.0787037,0,0,0,0,30.66633156,17.5762963,0.6,1.83462951,1.66666667,6.06842559,1,15.34720967,4.98086251,0,5.01084028,0,0,0,0,0,37.32408422,0,35.57530213,0,38.22237635,1,23.5,93.33333333,1.97095059,17.06190476,1,0,1,1240,1.7396501,166,7.56047793,4.6983773,4.26396885,3.00332256,1.95252975,1.44913529,1.79175947,15.02277778,5.44769495,2.5,0,1.33333333,0.5,0.38222222,0.23611111,0,0,0,0,0.04811252,5.02032485,2.63372917,1.77350756,1.06052775,0.57434852,0.34692436,136.46067516,81.875,81.98320486,81.90065355,146.66034913,132.095934,9.95039304,0.57714286,0.3074359,0.12896466,0.0722171,2.11949059,47.52812096,5,0,0,0,0,0,6,2,15,0,6,4,1,0,-1,3,0,0,0,-2.252,0,133.329,174.249,0,0.8021868604,146.594,81.39,85.161,538.936,253.614,-0.873,-4.461,-0.373,-3.076,6.806,1.593,9.676,5.281,-2.315,21.835,454.173,0,0,0,3.5,0,0,0,0.8621729,728.577,0,-5.035,2.593,0,0,-4.419,1.092,1.082,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,2,2
3,13243,PNPA (p-nitrophenyl acetate),1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,EXT_A,yes,2.39,recombinant,spectrophotometric enzyme activity,0,1,0,CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-],1,3.6516579796,-5.99225044,3.6884643146,-5.87375498,2.431,1.293,2.551,False,1.233027,1.3604571511,-1.467244,4.571658,-0.579477,0.610495,-0.471422,1.081917,13,6,13,6,124,0,1,155,81,60,947,1,15,7,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,1077,65,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,0,0,0,0,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,6,32,23,270,9.36143695,3.78675788,2.6549875,11.8972202,93.02629612,35.57530213,24.75178086,8.48964246,0,10.37939449,0,0,0,0.75730269,0.46863263,0.3326101,0.20216436,0.13786338,0.08778271,6.23076923,0.52996983,0.27096114,0.13792086,0.07272884,0.04009297,0.02136866,41.53846154,3.19302122,3.18931882,3.19179518,1.74815585,1.91404117,0,2.22433367,6.09222415,9.84493498,5.65437164,3.63895843,2.7572676,1.93121966,24.87110439,1.32544379,0,254,0.55402802,4835,33.0047619,755,7,0.81288342,2.72688425,20.91338455,0,0,0,0,0,0,0,0,184.11963625,2.51632228,3.47585743,8.1183432,3.98715888,3.46153846,0.26923077,0,0.07843137,0.05,0.04851852,0.04427083,0.03232653,0.03125,0,0,39.84590924,22.25548028,0.46153846,1.83057407,1.65957447,7.86018506,1,0,4.98086251,0,0,9.08077751,0,24.16064582,0,0,37.32408422,0,35.57530213,34.77558772,38.22237635,1,30.5,220.33333333,2.25775606,23.39206349,1,0,1,2553,2.59242644,222,9.84493498,6.09222415,5.65437164,3.63895843,2.7572676,1.93121966,1.79175947,20.26968821,8.02932403,3.5,0,1.33333333,0.75,0.58222222,0.35416667,0.16163265,0.125,0,0,0.01964186,6.88960783,3.52249481,2.34465463,1.30911919,0.80185934,0.47011047,184.11963625,187.85714286,188.09734865,187.93568564,362.51795511,328.26571998,13.34912738,0.57344322,0.28957325,0.13815493,0.07268053,2.45620263,69.54308201,181.037507704,13,140.704,69.44,1.5201,74.0893304003,47.026214748,4,49.272,37.3,0.0909,24.0599489945,139.02694302,11,110.984,63.37,1.3004,58.3702533525,0.3382525266,0.4439558855,0.3636363636,0.5886065962,0.0699015687,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.63636364,1.01567398,0,10.34967602,24.4259117,0,45.10983081,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.58886547,0.30924365,0.17300601,0,0,0,4.5,3.22290821,3.21999329,1.38974437,1.73609071,1.87994098,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.14709175,0.375,-2.24889726,78,0.5,130,4.5,12,2.5,0.92773094,0.92333998,2.57403127,0.81127812,0,0,0,0,0,0,0,79.88541853,2.5,2,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,6.83333333,0,1.31607401,1.2,1.09861229,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,0,0,34.77558772,0,1,10,9,0.81127812,4,0,0,0,150,1,48,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.35546189,0.92773094,0.51901804,0,0,0,79.88541853,6.625,6.6302682,14.76001669,11.680798,10.83587089,2.89383797,0.5,0,0,0,1.22474487,7.34846923,10,6,10,6,60,0,1,88,46,46,420,1,11,6,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,498,50,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,6,18,14,120,6.7137168,2.45861002,1.53521958,1.54754418,68.60038442,35.57530213,20.35804995,0,0,10.37939449,0,0,0,0.75604779,0.46983773,0.3279976,0.21452304,0.13946641,0.09057096,4.6,0.50203248,0.26337292,0.13642366,0.07575198,0.04102489,0.02168277,24,3.29884123,3.29502161,3.29796944,2.01798036,2.20649402,0,2.2599026,4.6983773,7.56047793,4.26396885,3.00332256,1.95252975,1.44913529,16.21159108,1,0,190,0.54042606,2257,22.6,262,5.5,0.79011875,1.65064114,13.72420427,0,0,0,0,0,0,0,0,136.46067516,2.51444444,3.0361489,4,2.99629401,2.66666667,0.25,0,0.1025641,0.04545455,0.0637037,0.0787037,0,0,0,0,30.66633156,17.5762963,0.6,1.83462951,1.66666667,6.06842559,1,15.34720967,4.98086251,0,5.01084028,0,0,0,0,0,37.32408422,0,35.57530213,0,38.22237635,1,23.5,93.33333333,1.97095059,17.06190476,1,0,1,1240,1.7396501,166,7.56047793,4.6983773,4.26396885,3.00332256,1.95252975,1.44913529,1.79175947,15.02277778,5.44769495,2.5,0,1.33333333,0.5,0.38222222,0.23611111,0,0,0,0,0.04811252,5.02032485,2.63372917,1.77350756,1.06052775,0.57434852,0.34692436,136.46067516,81.875,81.98320486,81.90065355,146.66034913,132.095934,9.95039304,0.57714286,0.3074359,0.12896466,0.0722171,2.11949059,47.52812096,5,0,0,0,0,0,6,1,13,0,6,2,1,0,-1,3,0,0,0,-1.656,0,143.864,101.325,0,1.9236936321,148.418,83.313,78.793,428.193,197.786,-0.782,-4.1,-0.628,-3.456,5.814,0.811,8.854,5.661,-1.565,18.445,393.606,0,0,0,3.5,0,0,0,0.8850335,611.343,0,-5.335,2.431,0,0,-5.277,1.013,1.007,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,2,0
4,5484727,Trandolapril,0,In Vitro Drug Metabolism by Human Carboxylesterase 1: Focus on Angiotensin-Converting Enzyme Inhibitors,TRAIN,none,100,recombinant,LC-MS,0,1,0,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O,1,8.488075518,-7.9574523,3.4501541995,-8.27847004,2.768,1.418,2.491,False,1.235383,1.3501972411,2.204896,3.561129,-0.642447,0.559325,-0.573273,1.132598,31,15,33,16,1669,5,3,720,343,156,11802,2,48,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,11612,182,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,17,125,130,2772,23.4424991,10.88554535,5.72638805,95.95510235,258.92858058,52.71246216,80.2177069,9.01496204,3.92805359,0,0,0,0,0.72193885,0.45205826,0.29130762,0.1828186,0.11420044,0.07531604,11.06451613,0.59415523,0.34593773,0.19211534,0.11138712,0.06647294,0.03988147,178.83870968,1.82842255,1.82622976,1.82802809,1.29382752,1.37537562,0,1.62859926,14.91792266,22.38010441,13.10884308,10.78629718,8.67923337,7.07970763,102.94243592,1.55046826,135.12580524,409,0.42204399,29605,123.14970585,12017,9.25,1.03781318,8.23175443,69.56779786,0,17.1500058,0,0,0,0,0,0,483.60686183,2.86021268,6.3254467,28.98439126,6.76200645,5.96129032,0.16666667,0.0080538,0.07901235,0.04904514,0.04548611,0.02515873,0.01574288,0.01454566,0.01075654,0.00757612,93.63343359,47.41921369,0.48387097,1.99328665,1.84158416,21.3833306,0.66666667,41.83597119,6.47388931,0,8.7768434,9.08077751,0,39.58534121,0.49812748,0,0,56.13911254,55.1226767,181.56786991,101.67625837,1,68,2488.29885057,2.80029631,70.88717394,1.5,0.13333333,1.13333333,18598,5.02713048,370,22.38010441,14.91792266,13.10884308,10.78629718,8.67923337,7.07970763,5.1590553,58.4140047,17.5359785,5.5,0.24161412,3.55555556,2.35416667,2.18333333,1.23277778,0.72417234,0.59637188,0.45177469,0.28031636,2.273E-05,18.41881199,11.41594494,8.64519009,6.57184025,5.0519438,3.74885833,500.75686762,2453.80357143,2456.58828489,2454.32544148,3468.62319202,3264.17627733,28.93060759,0.57196621,0.33813633,0.18466075,0.10524792,4.07510897,272.96132155,429.2394957359,31,350.408,98.77,1.4386,183.6907400072,387.2132809879,29,324.056,109.77,0.9601,170.6415443011,48.050089058,4,46.096,20.23,-0.0014,21.3900676527,8.058534096,7.0300242971,7.25,5.4260998517,-685.7857142857,29,15,31,16,1374,5,3,676,320,148,10084,2,45,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,9876,173,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,17,114,122,2340,21.48718118,9.51847186,5.04006356,77.93320542,218.21872774,52.71246216,100.57575685,0,3.92805359,0,0,0,0,0.72296175,0.44773929,0.29271863,0.18179199,0.11217865,0.07537427,11.03448276,0.57760933,0.33676276,0.19142743,0.11247896,0.06691617,0.0398914,161.37931034,1.78018448,1.77807784,1.6967411,1.29647558,1.37440785,0,1.59039286,13.87991785,20.96589085,12.586901,10.18035144,8.07686257,6.7836839,97.10202824,1.62187872,120.3418262,393,0.44025794,26935,112.07849373,9994,9.25,1.01028829,7.05259067,63.78712913,0,17.1500058,0,0,0,0,0,0,436.21819997,2.88998872,6.1267604,26.48751486,6.59302512,5.7635468,0.17741935,0.00799743,0.07751938,0.04953704,0.04962121,0.02616049,0.0156717,0.01662123,0.01292438,0.00678571,87.07450676,48.27787268,0.51724138,1.99282449,1.83157895,19.99703623,0.66666667,48.16821882,6.47388931,0,13.78768368,9.08077751,0,39.58534121,0.49812748,0,0,56.13911254,44.51162182,157.1419582,77.98147518,1,64,2077.45977011,2.81025417,65.89130869,1.5,0.13333333,1.13333333,16341,5.20401775,352,20.96589085,13.87991785,12.586901,10.18035144,8.07686257,6.7836839,5.1590553,54.51454747,16.66087913,5.5,0.16794613,3.33333333,2.22916667,2.18333333,1.17722222,0.64253968,0.56512188,0.43942901,0.19,4.547E-05,16.75067051,10.43964568,8.23137946,6.2988217,4.81796393,3.59022591,453.36820576,2076.55357143,2078.86862134,2221.45430104,2836.27605985,2678.57402718,27.4460673,0.58152709,0.33955202,0.18044476,0.10555071,3.92705107,249.43236648,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,7,1,1,0,1,0,15,5,31,8,15,9,1,0,0,3,0,0,0.0161077,-3.239,0,93.041,456.728,0,0.0048949953,196.508,106.786,67.801,62.496,46.658,-0.522,-3.063,-0.123,-3.741,13.732,1.488,22.333,13.9,-4.204,46.026,746.276,14.854,0,0,8.5,0,0,2,0.8115206,1401.365,0,-8.371,2.768,1,1,-6.858,1.28,1.273,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,8
5,6445226,Dabigatran etexilate,0,Conventional liquid chromatography/triple quadrupole mass spectrometry based metabolite identification and semi-quantitative estimation approach in the investigation of in vitro dabigatran etexilate metabolism,TRAIN,none,100,recombinant,LC-MS,0,1,1,CCCCCCOC(=O)/N=C(/C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)\N,1,5.93,-8.5694294,18.22,-6.39194345,2.498,1.361,2.433,False,1.2319480874,1.3495002223,-4.773042,2.941381,-0.488815,0.597448,-0.509629,1.107077,46,21,49,22,5524,0,4,2045,978,228,42964,3,69,25,13,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,1,21,41995,262,0,0,0,0,0,0,0,0,0,0,0,0,0,0,164,347,0,0,0,0,0,0,128,0,0,0,0,0,0,0,0,0,0,0,0,0,28,14,23,320,414,10122,33.9989033,16.98489071,9.55775848,104.24859488,308.15754224,88.93825531,140.83200221,29.50284207,5.29128824,5.09459787,9.44859516,0,6.99284437,0.71500717,0.45508702,0.29420656,0.19001456,0.12222615,0.07617022,21.26086957,0.57874478,0.31727518,0.16394535,0.08856079,0.04686542,0.02463169,440.08695652,1.52565794,1.52368051,1.52529993,1.05174315,1.12246592,0,1.17834589,22.29926405,32.89032981,19.12342613,15.77120833,12.58929378,9.52127742,122.64165033,3.39130435,461.58765968,635,0.39749432,112634,201.56702023,75034,15.25,0.95182555,12.55364471,121.08989937,0,2.27794333,0,0,0,0,0,0,696.22861902,2.23238745,6.62343775,85.31568998,11.62813513,9.77971014,0.16326531,0.00731834,0.07863248,0.04730274,0.03070707,0.02425926,0.01673793,0.01187298,0.00940673,0.00799148,140.51701765,52.32825596,0.45652174,2.01830132,1.89041096,32.30378645,0.75,7.57344023,36.43658086,0,8.21519483,16.85764533,19.39637018,46.10502613,27.47048657,15.50986729,2.27794333,37.00985773,96.4904771,215.70613852,169.45753423,1,100.5,8411.3908046,3.82215625,106.2854964,1.33333333,0.0952381,1.0952381,68380,8.31597404,632,32.89032981,22.29926405,19.12342613,15.77120833,12.58929378,9.52127742,6.95081477,87.04078832,26.38566027,8,0.37323538,5.11111111,3.26388889,2.02666667,1.60111111,1.17165533,0.80736253,0.59262409,0.44752315,1E-07,26.6222601,15.54648391,10.65644792,7.35054593,4.82713804,3.07896155,698.50656235,7865.77380952,7875.84978557,7867.67155584,11523.23840399,10789.69916875,41.41306211,0.56413043,0.32414383,0.16805356,0.08708932,5.5396477,445.22232428,628.3241938641,46,508.336,155.64,3.6832,268.181323559,599.285617284,44,481.968,169.47,1.87,255.1321278529,46.041864812,3,42.128,20.23,-0.0014,19.8984268944,13.0161021872,11.4405620965,14.6666666667,8.3771626298,-1335.7142857142,44,21,47,22,4870,0,4,1863,887,220,38342,3,66,25,13,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,1,21,37363,253,0,0,0,0,0,0,0,0,0,0,0,0,0,0,164,347,0,0,0,0,0,0,128,0,0,0,0,0,0,0,0,0,0,0,0,0,26,13,23,297,382,8969,31.88704277,15.43668734,8.74277652,103.37670375,267.4476894,88.93825531,140.62441132,20.48788003,5.29128824,5.09459787,9.44859516,0,6.99284437,0.71536628,0.45236722,0.29560994,0.18842856,0.12000972,0.07601605,20.15909091,0.56625348,0.3095894,0.16227675,0.08806526,0.04593982,0.02418307,407.68181818,1.52080891,1.5188282,1.52046021,1.05644023,1.12680192,0,1.16788847,21.26125925,31.47611625,18.62342613,15.07428491,12.00097247,9.34997385,119.18793253,3.3553719,423.88283446,630,0.40830989,107010,189.94980502,64757,15.5,0.92876821,11.18705249,114.37587529,0,19.42794913,0,0,0,0,0,0,628.27431632,2.91929989,6.40434328,78.63842975,11.28831273,9.48097252,0.17021277,0.00739738,0.07760141,0.04755892,0.03216931,0.02501736,0.01687819,0.01251794,0.01055052,0.00840608,133.95809081,54.57843234,0.47727273,2.01913717,1.88571429,30.91749209,0.75,31.37948734,36.43658086,0,8.21519483,7.77686783,19.39637018,30.43402278,27.47048657,15.50986729,2.27794333,37.00985773,85.87942222,200.15341344,145.76275104,1,96.5,7398.85057471,3.72900058,101.52160954,1.33333333,0.0952381,1.0952381,62866,8.14924584,618,31.47611625,21.26125925,18.62342613,15.07428491,12.00097247,9.34997385,6.95081477,83.29220811,25.59704723,8,0.34027956,4.88888889,3.13888889,2.02666667,1.60111111,1.130839,0.77611253,0.58027841,0.41189815,1.9E-07,24.91515331,14.550702,10.22343521,7.04522072,4.59398162,2.9745179,647.70226545,6928.52380952,6937.44680776,6930.148269,10051.68545303,9419.27363934,39.99224221,0.56893939,0.32104213,0.16607512,0.09042151,5.38466277,420.69702471,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499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6,6445226,Dabigatran etexilate,1,Conventional liquid chromatography/triple quadrupole mass spectrometry based metabolite identification and semi-quantitative estimation approach in the investigation of in vitro dabigatran etexilate 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7,9574768,Tenofovir alafenamide,0,Is Tenofovir Alafenamide Safer than Tenofovir Disoproxil Fumarate for the Kidneys?,TRAIN,none,5.5,recombinant,LC-Scintillation,0,1,0,C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3,1,3.2778044481,-8.07045746,5.6231315119,-7.97795391,2.82,1.436,2.618,False,1.232554,1.3619934141,-0.429956,3.983614,-0.442555,0.575899,-0.526816,1.102715,33,15,35,16,2219,3,3,827,396,168,14774,2,48,21,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,14509,192,0,0,0,0,0,0,0,0,0,0,0,0,0,0,71,238,38,0,0,0,0,0,42,12,0,0,0,0,0,0,0,0,0,0,0,0,15,8,17,143,136,3469,24.98258711,10.98075216,6.91441031,79.50679926,193.79281603,68.83827941,119.504982,18.19071783,-1.44152181,18.76969646,4.72429758,0,6.99284437,0.72757154,0.44758065,0.3012232,0.1870416,0.12109809,0.07999252,12,0.60414555,0.35214885,0.20192746,0.10643399,0.06399457,0.03595309,210.24242424,2.27807141,1.91206966,2.28476258,1.19183594,1.19416877,0,1.55040903,15.6653229,24.00986092,14.75993699,11.03545468,9.08235675,6.87935702,88.55159658,1.63636364,161.12655928,487.30864198,0.50714352,41544.55555556,131.83219836,16554,11.86728395,1.05644655,8.3129575,76.37499191,0,0,0,0,0,0,0,0,508.87891112,4.44359754,6.62475763,34.26446281,7.49229402,6.57007576,0.24285714,0.00579597,0.08163265,0.05873843,0.04425926,0.01758865,0.02363568,0.01228169,0.00993217,0.01042188,107.18566834,47.36402874,0.45454545,1.9693466,1.80821918,22.36415985,0.66666667,17.11372185,69.77777083,7.30339003,0,9.08077751,7.25749829,52.36903291,31.82758242,0,0,26.68147659,60.23187056,97.70364681,129.53214332,0.875,73.66666667,3152.65517241,2.87694602,74.8995338,1.5,0.13333333,1.13333333,24561.75308642,5.55957247,426,24.25986092,16.44565298,15.99439122,12.20752465,10.46329072,8.12796296,5.1590553,61.77500718,20.20202761,8.5,0.23763494,4,2.81944444,2.12444444,0.82666667,0.99269841,0.57723923,0.42708333,0.416875,1.392E-05,19.93680314,12.32520979,9.89444553,6.27960515,4.79959286,3.09196599,508.87891112,2377.40595238,2798.94451859,2371.07447139,4493.22481675,4468.56173737,30.78365155,0.58419913,0.32267116,0.17104519,0.09189737,4.28536896,290.47160233,476.193704658,33,369.576,143.48,2.9729,191.7220490549,440.161809846,30,329.92,154.48,2.1059,172.3079112344,79.049689844,5,59.008,20.23,0.3871,27.7550097671,5.568166184,5.5911062907,6,7.6361838853,5.4401963317,30,15,32,16,1554,3,3,711,338,154,11509,2,44,20,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,11251,177,0,0,0,0,0,0,0,0,0,0,0,0,0,0,71,238,38,0,0,0,0,0,42,12,0,0,0,0,0,0,0,0,0,0,0,0,14,7,17,126,108,2667,22.04524133,9.4416816,5.71011135,55.64990989,136.79902206,68.83827941,139.18218599,9.17575579,-1.44152181,18.76969646,4.72429758,0,7.67369033,0.72418013,0.44598363,0.2977138,0.18834421,0.11798546,0.07962916,11.26666667,0.57994727,0.34232155,0.1943787,0.10808403,0.06482273,0.0352308,177.8,2.28183773,1.90597445,2.29421538,1.20225482,1.20015761,0,1.52661159,14.27147605,21.72540387,13.39712093,10.35893181,8.14099669,6.44996222,75.9656664,1.58222222,133.65545174,465.30864198,0.50002482,36033.33333333,115.59715285,12019,11.86728395,1.02696465,6.93813832,67.26946373,0,0,0,0,0,0,0,0,439.37131569,4.48018421,6.28341693,28.41333333,7.00918937,6.13103448,0.234375,0.00646432,0.08395062,0.05555556,0.04486772,0.01835979,0.02241711,0.01399972,0.00980581,0.01022917,98.58344093,46.24020093,0.5,1.98525363,1.82741117,20.57240038,0.66666667,23.44596948,70.45861679,6.62254407,5.01084028,9.08077751,7.25749829,52.36903291,31.82758242,0,0,26.68147659,39.00976081,48.85182341,118.75539313,1,67.66666667,2384.25862069,2.81785611,67.48486513,1.5,0.13333333,1.13333333,20104.30864198,5.43475791,398,21.97540387,15.05180613,14.63157516,11.53100177,9.53918956,7.71617856,5.1590553,55.92665156,17.44969126,7.5,0.20039384,3.77777778,2.44444444,1.88444444,0.77111111,0.82943311,0.54598923,0.35300926,0.306875,3.41E-05,17.39841818,10.95428964,8.74704169,5.94462146,4.47276858,2.85369479,439.37131569,1787.8452381,2122.85690637,1776.91539072,3349.03438374,3351.86266971,28.42287881,0.58650794,0.33049383,0.16765728,0.09358425,4.05846567,255.97384386,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.96103896,1.29875826,0,23.85688937,56.99379398,15.87252925,5.01084028,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.75614097,0.47096648,0.36458268,0,0,0,4.5,2.51291758,2.51168221,2.51232237,1.71595578,1.81098945,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.56292463,0.375,-2.24889726,36,0.5,43,4.5,12,1,1.41289943,1.28610802,2.57403127,0.81127812,0,0,0,0,0,0,0,101.73405288,1.5,2.05555556,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,10.96965511,4.11111111,0,1.31607401,1.2,1.09861229,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,21.22210975,51.48660303,8.14197057,1,9,9,0.81127812,4,0,0,0,80,1,21,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,3.02456386,1.41289943,1.09374805,0,0,0,101.73405288,8.375,8.378763,8.37681257,11.98628429,11.38276492,2.89383797,0.5,0,0,0,1.22474487,7.34846923,11,0,0,0,0,0,15,4,33,0,15,12,1,0,-2,2,1,0,0.0353465,-4.34,0,142.876,326.977,0,17.6529599454,201.475,135.14,69.437,437.533,202.454,-1.38,-4.38,-0.635,-2.291,13.883,1.397,26.172,18.918,-2.14,42.406,671.328,0,0,0,13.7,0,0,3,0.8833486,1357.853,0,-8.454,2.82,0,0,-7.609,1.327,1.224,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,10
8,65028,Oseltamivir,0,Carboxylesterase Inhibitors: An Update,TRAIN,none,100,recombinant,LC-MS,0,1,0,CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC,1,7.1739854335,-7.38679695,4.0255378523,-6.63147736,2.749,1.401,2.473,False,1.235002,1.3613434945,-3.780394,4.604506,-0.550442,0.590592,-0.455325,1.045917,22,6,22,6,712,3,1,336,176,102,3676,1,32,10,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,4068,115,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,36,0,0,0,0,0,0,33,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,6,64,76,1060,18.82734578,9.03907927,5.49501149,86.60754908,203.22636868,9.4554741,92.97939326,12.94301563,0,0,0,0,0,0.75901392,0.47370239,0.30849775,0.19141549,0.12145961,0.07719953,8,0.63887629,0.36625769,0.19455482,0.1107767,0.06243752,0.03294662,96.36363636,3.28675226,3.28382856,3.28578763,2.09040057,2.23341127,0,2.79540812,10.42145262,16.69830613,8.9464347,6.69954209,5.22276309,4.09157503,80.1595716,1.27272727,0,277,0.5248994,9462,73.75753968,3576,6.25,1.09877308,7.73553959,43.4120531,0,4.03437269,0,0,0,0,0,0,401.17742806,1.99021117,4.9817654,18.54545455,5.13539622,4.58874459,0.25,0,0.08429119,0.05078125,0.04983165,0.02614379,0.02827988,0.01833333,0.00580973,0.01142857,66.10508453,30.39506558,0.27272727,1.82505838,1.65,13.23546347,1,22.58961636,9.54792137,8.7768434,0,8.51912894,27.78835127,31.34200671,5.74805738,0,0,21.22210975,31.73651386,166.40681342,71.5344383,1,49,937.83333333,2.46060578,45.49336219,1,0,1,6669,2.61032769,245,16.69830613,10.42145262,8.9464347,6.69954209,5.22276309,4.09157503,1.79175947,37.90808217,15.35076637,5.5,0,2.44444444,1.625,1.64444444,0.88888889,0.79183673,0.45833333,0.09876543,0.08,0.00133646,14.05527841,8.05766926,5.64208969,3.87718448,2.68481349,1.7461708,405.21180075,899.46428571,900.29785836,899.73713871,1439.17057357,1343.50294891,21.32471395,0.55838745,0.32122648,0.17122006,0.10077841,3.1585007,157.08409308,313.2121838281,22,258.88,92.27,0.5686,131.9578360978,288.1895490801,20,232.088,103.27,0.0901,118.9086403917,62.03403978,4,46.256,20.23,-0.0014,21.3900676527,4.6456679285,5.0174680042,5,5.1047948591,-64.3571428571,20,6,20,6,542,3,1,252,133,94,2758,1,29,10,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,3082,106,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,36,0,0,0,0,0,0,33,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,6,53,52,801,16.83247113,7.53211129,4.68936338,68.58565215,162.51651584,9.4554741,113.33744321,3.92805359,0,0,0,0,0,0.76420463,0.46917239,0.31201825,0.19042489,0.11824191,0.07824194,6.65,0.61935685,0.3540685,0.19358415,0.11294578,0.06328834,0.03282168,80.1,3.24542596,3.24248258,3.25263403,2.10781688,2.24810094,0,2.7762756,9.38344781,15.28409257,8.42449262,6.09359635,4.61143446,3.83385511,73.52566655,1.02,0,261,0.54413989,8044,64.60714286,2490,6.25,1.0622055,6.33920229,37.87496991,0,4.03437269,0,0,0,0,0,0,353.7887662,2.61289635,4.31188949,14.79,4.68985467,4.21578947,0.275,0,0.08230453,0.05172414,0.05670498,0.02685185,0.03002662,0.02152778,0,0,59.54615769,30.86459845,0.3,1.8084289,1.62162162,11.8491691,1,28.92186398,9.54792137,8.7768434,5.01084028,8.51912894,27.78835127,31.34200671,5.74805738,0,0,21.22210975,21.12545898,141.98090171,47.83965511,1,45,706.5,2.13320622,40.87619048,1,0,1,5400,2.51680915,227,15.28409257,9.38344781,8.42449262,6.09359635,4.61143446,3.83385511,1.79175947,34.21927438,14.25420217,5.5,0,2.22222222,1.5,1.64444444,0.80555556,0.69061224,0.43055556,0,0,0.00267292,12.38713694,7.08136999,5.22677208,3.61426488,2.46824542,1.60826253,357.82313889,683.25,683.88853587,681.24937769,1063.73017456,995.26004872,19.47103488,0.57089286,0.32185376,0.16473078,0.10246247,2.96175895,137.90041109,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,6,0,1,0,1,0,6,3,22,4,6,8,1,0,-1,3,0,0,0.0193917,-1.141,0,123.126,498.703,0,0.0319591083,21.269,98.026,69.293,104.098,79.572,-0.771,-4.056,-0.436,-5.008,10.289,1.066,18.318,13.901,-1.982,33.67,643.098,26.1,0,0,7.2,0,0,3,0.8102365,1118.371,0,-6.687,2.749,0,0,-5.669,1.182,1.216,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,6
9,60606,Clopidogrel,0,Carboxylesterase Inhibitors: An Update,TRAIN,none,9,recombinant,LC-UV,0,1,0,COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3,1,3.4107232371,-8.06777859,4.3152220105,-6.91392803,2.829,1.442,2.405,False,1.232824,1.3552554446,-0.410199,4.255525,-0.63289,0.567825,-0.494014,1.061839,21,15,23,16,579,1,3,323,151,110,3854,2,33,16,7,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,3775,131,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,6,0,4,0,10,0,0,2,0,14,0,0,0,0,0,0,8,0,0,0,0,9,5,17,55,51,867,14.73041051,6.28236807,2.89849118,32.41843752,169.88703551,44.46912766,32.57085591,21.07249325,7.85610718,4.48400064,4.3774813,0,0,0.7056965,0.44359603,0.27852104,0.17835918,0.11230237,0.07401102,7.19047619,0.63262479,0.35119099,0.20139273,0.11804094,0.06725269,0.03896462,82.57142857,2.12523229,2.07929277,2.12552578,1.55417052,1.62597565,0,1.71933665,10.2027086,14.81962648,8.91267314,7.847804,6.51353735,5.10676064,33.33795372,0.97959184,53.76794584,254.04938272,0.39809055,8090.14814815,73.08650794,2666,5.32716049,1.05357296,4.40675527,40.08878551,0,0,0,0,0,0,0,0,317.13553898,1.92890779,5.29424847,13.21088435,4.6110633,4.12857143,0.15217391,0,0.08333333,0.05324074,0.04095486,0.01920139,0.02058621,0.01571824,0.00960254,0.00327932,71.20053983,18.7157698,0.71428571,2.07358956,1.93846154,15.31490501,0.66666667,9.01496204,1.44055267,0,0,9.08077751,0,18.38528132,0,0,20.28770723,55.76572396,40.56062507,83.11757662,79.48233257,0.8,44.83333333,680.45977011,2.2125823,46.78650794,1.5,0.13333333,1.13333333,5581.49382716,2.56385392,244.77777778,15.67317987,10.94550788,9.86676692,8.86446603,7.4871417,5.88379923,5.1590553,39.26536313,9.34357896,3.5,0,2.66666667,1.75694444,1.31055556,0.61444444,0.55582766,0.29864654,0.09602545,0.00655864,0.00047251,13.28512069,8.07739272,6.44456749,5.19380135,3.90065626,2.68855877,317.13553898,690.61151961,709.1127469,690.4598373,958.75829684,916.59417153,20.23170954,0.57647392,0.35577605,0.19835936,0.10479671,3.23482142,166.159233,321.059027432,21,246.096,29.54,3.6739,132.6508493555,292.048462748,20,232.656,40.54,3.5855,125.9665957638,33.032491494,3,33.28,20.23,-0.3915,15.0251255383,8.8412484054,6.9908653846,6.6666666667,2.003954523,-9.1583652618,20,15,22,16,486,1,3,308,143,106,3439,2,31,16,7,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,3353,126,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,6,0,4,0,10,0,0,2,0,14,0,0,0,0,0,0,8,0,0,0,0,9,5,17,52,46,763,13.77297385,5.66043624,2.68074833,20.23153304,145.46112381,44.46912766,52.92890586,12.05753121,7.85610718,4.48400064,4.3774813,0,0,0.70562598,0.43930472,0.28294058,0.17420448,0.11416944,0.07499158,7.15,0.6162043,0.34948305,0.20192405,0.11912551,0.06789642,0.039408,76.3,2.10160127,2.05270631,1.71803644,1.59074193,1.65652085,0,1.69563913,9.6647038,14.1125197,8.77115791,7.3165881,6.39348867,4.87445283,34.05499007,0.98,48.66637907,242.04938272,0.40824413,7539.59259259,68.10793651,2309,5.32716049,1.04844915,3.89805201,37.50197183,0,0,0,0,0,0,0,0,291.8658107,2.51687075,4.70397069,12.1,4.50438383,4.01578947,0.15909091,0,0.07885305,0.05667563,0.04368519,0.01996032,0.02340961,0.01519319,0.00809693,0.00327932,67.43450622,21.0409753,0.75,2.0773393,1.93548387,14.62175783,0.66666667,15.34720967,1.44055267,0,5.01084028,9.08077751,0,18.38528132,0,0,20.28770723,55.76572396,40.56062507,70.93067214,55.05642086,0.8,42.83333333,587.86206897,2.22821295,44.25238095,1.5,0.13333333,1.13333333,5073.49382716,2.67276987,234.77777778,14.96607309,10.40750308,9.72525168,8.33325013,7.36709302,5.66776327,5.1590553,37.27677753,8.93302623,3.5,0,2.44444444,1.75694444,1.31055556,0.55888889,0.51501134,0.24309099,0.06477545,0.00655864,0.00066823,12.324086,7.68862708,6.25964542,5.00327144,3.80219931,2.56152028,291.8658107,605.81214986,623.40345064,813.95754586,803.66306792,773.40216824,19.3956844,0.58363095,0.35011247,0.19940145,0.10188084,3.15976876,155.31223051,2,0,1,0,0,0,0,2,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,1,1.96103896,0,0,12.18690449,24.4259117,15.87252925,5.01084028,0,0,0,0,0,0,1,1,0,0,0,0,1,0.7236068,0.4472136,0,0,0,0,1,1.15470054,1.15354358,1.15414282,0.67504209,0.71554524,4,1,1,2,0,0,0,0,0.01831257,0,-0.60205999,26,0,5,1,1,1,1.34164079,0,0,0,0,0,0,0,0,0,0,57.49618572,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,7,2,0,1,1,0,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,0,12.18690449,24.4259117,0,5,1,0,1,0,0,0,32,1,5,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1.4472136,0.4472136,0,0,0,0,57.49618572,0.875,0.8757526,0.87536251,1.59725686,1.47655298,0,0,0,0,0,1,1,3,0,0,0,1,0,15,6,21,3,15,3,1,0,2,3,0,0,0,-3.709,0,35.791,192.389,0,0.0517914543,239.161,35.078,100,1130.813,2304.571,0.697,-5.985,0.287,-3.111,10.021,3.689,13.283,6.277,-3.682,33.719,570.783,0,0,103.441,4,0,0,0,0.8401365,987.38,0,-8.326,2.829,0,0,-6.952,1.275,1.233,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3
10,5388962,Enalapril,0,In Vitro Drug Metabolism by Human Carboxylesterase 1: Focus on Angiotensin-Converting Enzyme Inhibitors,TRAIN,none,100,recombinant,LC-MS,0,1,0,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O,1,3.4072684074,-8.37944221,3.7161080447,-7.30822706,2.759,1.412,2.485,False,1.233065,1.3561493502,1.507184,2.981884,-0.747253,0.607582,-0.533084,1.140666,27,11,28,11,1237,3,2,564,277,130,7967,2,38,14,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,8089,148,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,11,101,102,1982,21.08352929,10.20083333,5.88499691,82.16725745,210.07675717,52.71246216,80.2177069,9.01496204,3.92805359,0,0,0,0,0.73374779,0.46195569,0.30222047,0.19451777,0.12710046,0.08482077,10.25925926,0.58703326,0.33628199,0.1817826,0.10359111,0.06231646,0.03512114,146.81481481,2.16879295,2.1662101,2.16830916,1.52009835,1.61685319,0,1.90939116,12.93475941,19.81119031,11.18215751,8.94781752,6.86342457,4.83478395,95.89076468,1.52812071,58.29979903,383,0.43079895,23236,97.95990676,8193,9.25,1.00884596,7.96553957,58.27354997,0,17.1500058,0,0,0,0,0,0,420.96719352,2.9036386,5.67056291,24.53497942,6.40601569,5.64672365,0.17857143,0.00774952,0.09009009,0.04258041,0.04002924,0.02547068,0.01476255,0.01294643,0.01098287,0.00761574,81.77191158,43.11710133,0.40740741,1.9333462,1.78021978,17.79981166,1,41.83597119,6.47388931,0,8.7768434,9.08077751,0,39.58534121,0.49812748,0,0,44.46912766,48.22875425,137.49210893,101.67625837,0.85714286,60,1845.6,2.74234319,58.01525697,1,0,1,14017,4.79409739,334,19.81119031,12.93475941,11.18215751,8.94781752,6.86342457,4.83478395,3.40119738,48.2144614,16.18672906,5,0.15499031,3.33333333,1.61805556,1.52111111,0.91694444,0.51668934,0.453125,0.37341742,0.205625,0.0001364,15.84989789,9.41589561,6.72595623,4.76519129,3.36508876,2.00190494,438.11719932,1730.44642857,1732.43887091,1730.83536836,2487.98778055,2337.11345279,25.95830825,0.56763668,0.33276715,0.17187205,0.08516266,3.77060541,211.79424362,375.1925455439,27,305.688,98.77,0.2699,159.2368027032,333.1663307959,25,279.144,109.77,-0.2086,146.1876069971,48.050089058,4,46.136,20.23,-0.0014,21.3900676527,6.9337297251,6.050459511,6.25,5.4260998517,149,25,11,26,11,943,3,2,524,256,122,6637,2,35,14,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,6717,139,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,11,93,91,1634,19.10857497,8.75192529,5.12369003,64.14536052,169.36690433,52.71246216,100.57575685,0,3.92805359,0,0,0,0,0.73587907,0.45756748,0.30457758,0.19399702,0.12522108,0.08563699,10.24,0.56727026,0.32459986,0.18034702,0.10446913,0.06262218,0.03477873,130.72,2.08760266,2.08512882,1.96640058,1.51154422,1.60311504,0,1.84212645,11.89675461,18.39697675,10.66021542,8.34187177,6.26105377,4.53876022,89.11789425,1.6096,51.41116023,367,0.45143644,20954,87.65586636,6656,9.25,0.97379958,6.68947282,52.70666973,0,17.1500058,0,0,0,0,0,0,373.57853166,2.93341465,5.47187661,21.2288,6.23912387,5.44666667,0.19230769,0.00639906,0.08888889,0.04265873,0.04473856,0.0269184,0.01450189,0.01506696,0.01388737,0.00606888,75.21298475,43.77270961,0.44,1.92811085,1.76470588,16.4135173,1,48.16821882,6.47388931,0,13.78768368,9.08077751,0,39.58534121,0.49812748,0,0,44.46912766,37.61769937,113.06619723,77.98147518,0.85714286,56,1509.13333333,2.74449845,53.15443445,1,0,1,12124,5.08478656,316,18.39697675,11.89675461,10.66021542,8.34187177,6.26105377,4.53876022,3.40119738,44.38908768,15.26077834,5,0.08958678,3.11111111,1.49305556,1.52111111,0.86138889,0.43505669,0.421875,0.36107174,0.11530864,0.0002728,14.18175641,8.43959635,6.3121456,4.49217274,3.1311089,1.84327252,390.72853746,1428.625,1430.25487478,1552.39735317,1977.95286783,1864.81308097,24.40680775,0.57838095,0.33397981,0.16595839,0.08386705,3.61212624,190.06241494,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,7,1,1,0,1,0,11,5,27,4,11,9,1,0,-2,2,0,1,0.0167407,-2.208,0,158.493,372.533,0,0.0016313603,187.035,117.712,48.145,12.336,9.955,-1.25,-3.276,-0.437,-4.98,13.09,0.285,21.259,14.994,-3.383,41.232,718.061,25.408,0,0,8.5,0,0,2,0.79556,1283.819,0,-8.553,2.759,1,1,-6.399,1.234,1.245,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,8
11,M50,D-Luciferin-methylester (DME),0,Carboxylesterase Inhibitors: An Update,TRAIN,none,34,recombinant,bioluminescence,0,1,0,COC(=O)C(CS1)N=C1c(n2)sc(c23)cc(O)cc3,1,4.176028975,-7.55461836,3.7219308161,-6.7267189,3.605,1.398,2.361,False,1.2345233655,1.3505119215,-1.418545,3.775088,-0.538697,0.583193,-0.48515,1.068343,19,14,21,15,400,1,3,345,161,102,3253,2,27,16,7,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,14,3199,121,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,30,0,10,0,0,0,0,22,0,31,0,0,0,0,0,0,0,0,0,0,3,11,6,16,56,56,732,12.75788353,5.02116628,2.42352447,20.68906292,114.57773807,26.68147659,66.38941654,9.01496204,8.86953929,5.39853198,7.99977638,0,0,0.70554805,0.43662072,0.27962039,0.18105354,0.11058262,0.07051773,8.47368421,0.61179658,0.35034394,0.1998205,0.12219859,0.07387939,0.04084288,77.05263158,2.39094463,2.10440504,2.39068957,1.63417846,1.63262442,0,1.5418475,9.1690351,13.40541292,8.38861175,7.24214173,5.75029646,4.37209948,29.10141112,1.34072022,47.03287831,284.88888889,0.48299602,9345.66666667,61.53535354,2462,6.7037037,1.05103181,3.37155024,35.67945182,0,0,0,0,0,0,0,0,259.62050382,1.98494856,4.41504608,13.42936288,4.95122408,4.28070175,0.21428571,0.00913223,0.08148148,0.04089506,0.05210145,0.02432099,0.01736111,0.01699162,0.01365741,0.01276896,66.72448712,23.65762792,0.73684211,2.08149164,1.93220339,13.92861065,0.66666667,24.36217171,15.22647464,0,5.01084028,9.08077751,0,24.54054264,8.23624965,0,42.26868952,0,26.68147659,34.7898655,69.42341578,0.83333333,42,541.03448276,2.52398607,40.78311688,1.5,0.14285714,1.14285714,5530.88888889,3.12892144,265.33333333,14.1125197,10.03140753,9.5817041,8.79068197,7.54559858,5.8796887,4.97673374,34.67859295,9.28089244,4.5,0.03652893,2.44444444,1.10416667,1.19833333,0.43777778,0.27777778,0.23788265,0.13657407,0.08938272,0.00094502,11.62413497,7.35722267,5.99461511,4.88794355,3.84172822,2.53225831,259.62050382,479.13095238,537.38856728,479.20149804,723.36101986,713.80288849,18.89808716,0.58721805,0.34729574,0.17816596,0.09424458,3.16202973,141.303532,294.01328418,19,214.624,71.78,2.0369,116.879691914,279.005785096,18,201.072,82.78,1.9485,110.1954383223,45.018389716,3,33.272,20.23,-0.3915,15.0251255383,6.197595846,6.0432796345,6,4.0919426594,-4.9770114943,18,14,20,15,340,1,3,301,140,98,2790,2,25,16,7,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,14,2737,116,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,30,0,10,0,0,0,0,22,0,31,0,0,0,0,0,0,0,0,0,0,3,10,5,16,50,44,620,11.80958862,4.44427702,2.21167226,8.50215843,90.15182637,26.68147659,86.74746649,0,8.86953929,5.39853198,7.99977638,0,0,0.70546145,0.43155151,0.28438264,0.17727006,0.11011273,0.07062337,7.77777778,0.59239446,0.34842285,0.20033424,0.12367745,0.07435894,0.04021754,68.88888889,2.47183903,2.14807086,2.46807779,1.75768567,1.73311898,0,1.5607913,8.63103029,12.69830613,8.24709651,6.73626236,5.50563638,4.2374025,28.87169699,1.24691358,41.0681367,272.88888889,0.49460375,8614,57.2531746,1981,6.7037037,1.04526855,2.91583796,32.93199866,0,0,0,0,0,0,0,0,234.35077554,2.57291152,3.82476831,11.54320988,4.67366422,4.05228758,0.225,0,0.07662835,0.04416667,0.05706349,0.02236111,0.01851852,0.01982355,0.01316551,0.01787654,62.9584535,25.25451441,0.77777778,2.08611509,1.92857143,13.23546347,0.66666667,30.69441934,15.22647464,0,10.02168056,9.08077751,0,24.54054264,8.23624965,0,42.26868952,0,26.68147659,22.60296101,44.99750407,1,40,448.75862069,2.48855486,38.51255411,1.5,0.14285714,1.14285714,4913.88888889,2.89015403,255.33333333,13.40541292,9.49340273,9.44018887,8.2848026,7.32534627,5.71424981,4.97673374,32.8485708,8.8776937,4.5,0,2.22222222,1.10416667,1.19833333,0.35777778,0.27777778,0.23788265,0.10532407,0.08938272,0.00133646,10.66310027,6.96845703,5.80969304,4.69974324,3.71794679,2.41305267,234.35077554,397.79761905,452.06728324,398.66125138,571.21299338,571.84781496,17.91415481,0.5957672,0.33954522,0.17539765,0.0960411,3.06238219,132.04499288,2,0,1,0,0,0,0,2,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,1,1.96103896,0,0,12.18690449,24.4259117,15.87252925,5.01084028,0,0,0,0,0,0,1,1,0,0,0,0,1,0.7236068,0.4472136,0,0,0,0,1,1.15470054,1.15354358,1.15414282,0.67504209,0.71554524,4,1,1,2,0,0,0,0,0.01831257,0,-0.60205999,26,0,5,1,1,1,1.34164079,0,0,0,0,0,0,0,0,0,0,57.49618572,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,7,2,0,1,1,0,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,0,12.18690449,24.4259117,0,5,1,0,1,0,0,0,32,1,5,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1.4472136,0.4472136,0,0,0,0,57.49618572,0.875,0.8757526,0.87536251,1.59725686,1.47655298,0,0,0,0,0,1,1,5,0,0,0,0,0,14,3,19,2,14,2,1,0,0,3,0,0,0.0106768,-3.64,0,130.931,165.607,0,0.0142553856,156.396,80.617,88.228,567.915,790.244,-0.621,-5.063,-0.157,-3.19,9.144,2.047,14.883,9.687,-4.125,29.48,538.55,0,0,85.616,5.75,0,0,1,0.8278686,885.184,0,-8.258,2.944,0,0,-6.95,1.137,1.146,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2
12,4158,Methylphenidate,0,Carboxylesterase Inhibitors: An Update,TRAIN,none,100,recombinant,LC-MS,0,1,0,COC(=O)C(C1CCCCN1)C2=CC=CC=C2,1,3.5583667602,-6.99167585,3.7821996246,-6.33043766,2.781,1.412,2.375,False,1.232411,1.3530869299,-3.761946,4.434493,-0.628587,0.544893,-0.424453,0.969346,17,12,18,12,350,2,2,218,106,82,2050,2,24,10,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,2108,94,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,12,38,38,498,12.27971578,5.94373737,2.93166688,40.09935842,144.94099263,44.46912766,43.27734837,9.01496204,3.92805359,0,0,0,0,0.71103386,0.46253881,0.29387229,0.18964461,0.12169555,0.08383423,6.23529412,0.60374858,0.34931632,0.19980557,0.11676526,0.06900833,0.04356519,58.58823529,2.31454604,2.31330068,2.31424066,1.90196949,1.96189794,0,1.99703569,8.3256985,12.08757567,6.75906264,5.68933819,4.62443088,3.6887062,28.74834625,0.8650519,20.32224054,193,0.31052164,4534,51.94880952,1371,4.25,1.04794895,4.2933768,29.90727822,0,0.02496178,0,0,0,0,0,0,285.70488092,1.77837963,4.9694709,9.61245675,4.0620192,3.66176471,0.11111111,0,0.06763285,0.05729167,0.02925926,0.01041667,0.01744898,0.01736111,0,0,52.1010205,13.51215231,0.70588235,2.02790656,1.9245283,12.01906814,1,9.03992383,3.07131234,0,0,9.08077751,18.52556751,15.67100335,0,0,0,44.46912766,15.59803847,66.87372034,103.4003717,1,36.5,409.33333333,2.09485678,34.67063492,1,0,1,3227,2.16302436,180,12.08757567,8.3256985,6.75906264,5.68933819,4.62443088,3.6887062,3.58351894,29.45918509,6.58848614,2,0,1.55555556,1.375,0.70222222,0.25,0.27918367,0.10416667,0,0,0.00245523,10.26372586,6.2876937,4.59552816,3.50295768,2.62231639,1.91686848,285.72984271,425.39285714,425.64254954,425.45656919,535.00922693,515.86027951,16.79206285,0.55154062,0.33349751,0.19255935,0.10684171,2.89370773,114.05493618,234.1488553001,17,196.104,42.91,1.0591,102.1700383943,205.1382906161,16,182.544,53.91,0.9707,95.4857848026,33.032491494,3,33.28,20.23,-0.3915,15.0251255383,6.2101973341,5.4850961538,5.3333333333,2.664854177,-2.4794380587,16,12,17,12,286,2,2,205,99,78,1765,2,22,10,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,1810,89,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,12,35,34,423,11.30794268,5.23863528,2.69988248,27.91245393,120.51508092,44.46912766,63.63539833,0,3.92805359,0,0,0,0,0.71127931,0.45809963,0.30079761,0.18421865,0.1253249,0.08541352,6.1875,0.5814182,0.34699577,0.2004821,0.11835327,0.06972737,0.04427697,52.875,2.27152584,2.2704226,1.73929316,1.98078683,2.02670747,0,1.96481886,7.7876937,11.38046889,6.6175474,5.1581223,4.51169623,3.41654067,29.19500271,0.859375,17.93878358,181,0.31718903,4148,47.5297619,1135,4.25,1.04098731,3.70238672,27.44300434,0,0.02496178,0,0,0,0,0,0,260.43515264,2.36634259,4.37919312,8.625,3.92322147,3.525,0.11764706,0,0.06060606,0.0625,0.03191919,0.0125,0.01986395,0.01215278,0,0,48.33498689,15.85578798,0.75,2.02966359,1.92,11.32592096,1,15.37217145,3.07131234,0,5.01084028,9.08077751,18.52556751,15.67100335,0,0,0,44.46912766,15.59803847,54.68681585,78.97446,1,34.5,340.66666667,2.10845859,32.27539683,1,0,1,2862,2.29821339,170,11.38046889,7.7876937,6.6175474,5.1581223,4.51169623,3.41654067,3.58351894,27.55003543,6.18869404,2,0,1.33333333,1.375,0.70222222,0.25,0.23836735,0.04861111,0,0,0.00347222,9.30269116,5.89892806,4.41060609,3.31389159,2.5101852,1.77107867,260.46011443,362.48214286,362.67145071,525.79724845,424.08204489,413.02004936,15.88735051,0.55892857,0.32479067,0.19284691,0.10153982,2.80936561,104.54451992,2,0,1,0,0,0,0,2,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,1,1.96103896,0,0,12.18690449,24.4259117,15.87252925,5.01084028,0,0,0,0,0,0,1,1,0,0,0,0,1,0.7236068,0.4472136,0,0,0,0,1,1.15470054,1.15354358,1.15414282,0.67504209,0.71554524,4,1,1,2,0,0,0,0,0.01831257,0,-0.60205999,26,0,5,1,1,1,1.34164079,0,0,0,0,0,0,0,0,0,0,57.49618572,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,7,2,0,1,1,0,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,0,12.18690449,24.4259117,0,5,1,0,1,0,0,0,32,1,5,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1.4472136,0.4472136,0,0,0,0,57.49618572,0.875,0.8757526,0.87536251,1.59725686,1.47655298,0,0,0,0,0,1,1,3,0,0,0,1,0,12,2,17,5,12,3,1,0,1,3,0,0,0,-2.215,0,52.57,284.87,0,0.0747963547,170.888,46.536,80.607,783.94,420.69,0.31,-5.3,0.327,-3.661,7.788,0.318,10.327,4.263,-2.725,28.089,508.328,0,0,0,2.5,0,0,0,0.8623687,862.994,0,-7.455,2.781,0,0,-6.573,1.205,1.226,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3
13,M51,"6,8-dichloro-9,9-dimethyl-7-oxo-7,9-dihydroacridin-2-yl benzoate (DDAB)",1,Carboxylesterase Inhibitors: An Update,TRAIN,none,100,recombinant,Fluorescence,0,1,0,c1ccccc1C(=O)Oc(cc2)cc(C3(C)C)c2[NH+]=C(C3=4)C=C(Cl)C(=O)C4Cl,1,11.3758523637,-9.02544403,3.9502129057,-9.42577648,2.808,1.43,2.727,False,1.235949,1.3698977517,-2.524683,3.370106,-0.576112,0.59837,-0.46617,1.06454,28,20,31,22,1142,0,4,651,300,156,9193,2,53,25,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,2,20,8772,190,0,0,0,4,0,0,0,0,0,0,0,8,0,0,0,17,0,0,0,42,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,24,103,112,2013,18.82581227,6.82175833,3.17491777,21.22210975,177.39199358,97.40391668,39.86113565,12.41769605,15.50473436,10.49312985,0,0,0,0.71613133,0.42857196,0.27512509,0.17165748,0.10711981,0.06522475,10.71428571,0.5941392,0.30237649,0.16706575,0.08498499,0.04697385,0.02220685,143.78571429,1.92335975,1.90021271,1.92369145,1.36909372,1.4311282,0,1.43656769,13.28573083,20.05167728,12.9308791,11.15773636,9.42654348,7.50084598,60.96010285,1.66326531,127.67967889,393.20987654,0.53854394,23506.64197531,112.18478466,8188,8.95061728,0.90712948,4.5866122,60.16538408,0,0,0,0,0,0,0,0,374.29471592,2.1128119,5.35539621,25.41326531,6.16419942,5.32539683,0.22580645,0.00868332,0.09456265,0.0625,0.05560091,0.02916667,0.02211503,0.01545139,0.01460317,0.01005435,88.44468336,36.63303523,0.71428571,2.04251086,1.85635359,19.99703623,0.5,0,0,0,6.48700198,8.51912894,0,39.83164917,8.21027575,0,0,106.07208107,57.29100678,51.90639188,95.97718035,1,60.16666667,1444.22058824,2.87970605,67.64151959,2,0.2,1.2,14186.7654321,3.7628357,419.22222222,21.05167728,13.8630811,13.63500325,11.98092929,10.29293969,7.86176529,7.10987946,55.90184923,16.10717327,7,0.16498316,4.44444444,3.3125,2.72444444,1.16666667,0.72979592,0.46354167,0.36507937,0.23125,4.547E-05,16.63589773,9.37367134,7.85209032,5.52402441,4.13369856,2.553788,374.29471592,1496.08088235,1520.13806449,1495.64072753,2119.73313048,2027.5287547,26.3382187,0.60561224,0.36700699,0.19499581,0.10535252,3.77231566,259.31813536,411.0428987,28,313.088,55.73,5.4678,171.6854944673,120.050461062,9,100.672,37.3,1.3848,52.7521010861,321.00885892,21,232.624,49.66,3.9542,127.2742653278,0.3739786543,0.4327670404,0.4285714286,0.7511075312,0.3502099034,9,6,9,6,50,0,1,69,36,40,315,1,9,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,375,43,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,14,10,88,5.98441558,2.42110001,1.37237831,0,39.09537524,44.46912766,44.54818224,0,3.36640502,0,0,0,0,0.74335938,0.47828116,0.33110064,0.21605325,0.15006945,0.10420364,4,0.52691258,0.28760162,0.15192527,0.08506164,0.04839415,0.02752688,19.55555556,3.08504174,3.08439309,3.05440766,2.57703814,2.64885458,0,2.22836211,4.30453045,6.69023444,3.64210703,2.59263896,1.80083346,1.25044362,10.28069206,0.66666667,0,138,0.39680808,1273,19.15,176,4,0.86280485,1.60987429,11.56168511,0,0,0,0,0,0,0,0,131.47909017,2.54574074,3.20092593,2.9382716,2.7080128,2.44444444,0.16666667,0,0.08080808,0.04861111,0.03822222,0.0625,0,0,0,0,26.98188325,11.17148148,0.66666667,1.87614254,1.74193548,5.66296048,1,15.34720967,0,0,5.01084028,8.51912894,0,15.67100335,0,0,0,26.68147659,17.78765106,3.36640502,39.09537524,0.66666667,20,69,1.5849625,14.8,1,0,1,817,1.65868925,120,6.69023444,4.30453045,3.64210703,2.59263896,1.80083346,1.25044362,1.79175947,13.1425,3.9913771,1.5,0,0.88888889,0.4375,0.19111111,0.125,0,0,0,0,0.05892557,4.74221323,2.58841455,1.67117797,1.02073964,0.58072983,0.3303225,131.47909017,63.25,63.2665572,64.06208224,79.13965087,76.48416565,8.85959585,0.55608466,0.30345765,0.13941963,0.06611223,2.04791404,39.86393557,20,14,22,16,366,0,3,289,136,114,2978,1,40,20,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,2,14,2998,141,0,0,0,4,0,0,0,0,0,0,0,8,0,0,0,10,0,0,0,22,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,18,51,46,693,13.56212379,4.28797942,1.89304695,21.22210975,138.29661833,52.93478902,36.02905331,3.92805359,12.13832934,10.49312985,0,0,0,0.7327168,0.42360929,0.27311283,0.16635993,0.10167974,0.06233156,6.8,0.61899317,0.31019191,0.17482977,0.08808373,0.04910128,0.02260009,69.3,2.52115864,2.46156192,2.52290215,2.14873339,2.17835797,0,1.89672987,9.31940434,14.65433606,9.55894917,8.15163681,6.91422245,5.60984033,42.34298979,1.02,37.67667714,269.20987654,0.61929507,7682.30864198,71.73968254,1922,5.95061728,0.93057574,2.90770539,36.66706669,0,0,0,0,0,0,0,0,275.04208319,2.05651723,4.95225009,10.36,4.07237161,3.64736842,0.27272727,0,0.10793651,0.071875,0.06703704,0.03231838,0.02908163,0.01684028,0.02147896,0,63.83022781,27.97144771,0.7,1.97792127,1.75182482,13.64092857,0.33333333,15.34720967,0,0,11.49784227,0,0,15.67100335,8.21027575,0,0,79.39060448,39.50335572,48.53998686,56.8818051,0.8,43.16666667,455.1127451,2.22821295,46.91904762,3,0.28571429,1.28571429,4901.87654321,1.58086124,291.22222222,15.65433606,9.89675461,10.26307332,8.97482974,7.78061867,5.97075964,5.31811999,39.2078162,12.38656521,6,0,3.77777778,2.875,2.41333333,0.84027778,0.46530612,0.16840278,0.08591585,0,0.00109121,12.3798634,6.8242221,6.11904199,4.31610263,3.33888708,2.03400804,275.04208319,515.8504902,532.2707948,515.37658933,617.52068682,609.0688316,18.84927473,0.62095238,0.37899297,0.20209177,0.11491248,2.93518254,167.00619447,4,0,0,0,0,0,20,1,28,1,20,2,1,0,0,1,0,1,0,-6.411,0,99.716,111.934,0,0.0023578489,352.098,74.382,100,1122.765,2318.116,-0.317,-6.429,0.504,-1.925,13.228,4.504,18.486,9.436,-6.318,43.377,676.277,0,0,112.528,5.5,0,0,0,0.8011228,1185.735,0,-4.603,2.808,0,0,-6.158,1.227,1.237,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1
14,6918456,Prasugrel,1,Carboxylesterase Inhibitors: An Update,TRAIN,none,25,recombinant,LC-MS,0,1,0,c1cccc(F)c1C(C(=O)C2CC2)N(C3)CCc(c34)sc(c4)OC(=O)C,1,12.9622403156,-7.71821165,3.5937646,-8.18895817,2.516,1.335,2.793,False,1.232466,1.3629393897,-0.349726,4.165914,-0.667158,0.604221,-0.474248,1.078469,26,18,29,19,1008,1,4,535,246,142,7489,3,41,22,10,0,0,0,0,0,0,0,0,0,0,0,1,0,1,2,0,0,0,1,18,7155,170,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,15,0,4,0,0,25,0,20,0,13,0,0,0,0,0,0,0,8,0,0,0,12,6,20,87,98,1635,17.53904504,7.03388747,3.80786263,43.04874509,181.51264099,52.07942677,40.42278421,11.20392042,7.85610718,5.89674509,4.3774813,0,22.81836061,0.70226093,0.43189232,0.27999436,0.1695905,0.10876805,0.06830347,9.46153846,0.59044822,0.33328301,0.19114176,0.10663792,0.06115479,0.0351217,125.76923077,1.77380155,1.74433495,1.77434717,1.25977843,1.32778292,0,1.44296267,12.52487714,18.25878407,11.75976303,9.15788699,8.04883578,6.21561547,57.25145826,1.50295858,121.63714062,378.44444444,0.43580374,20006.66666667,98.84285714,6150,8.35185185,0.99984904,4.74491036,54.34357605,0,0,0,0,0,0,0,0,369.21621167,2.00592833,6.44797069,21.65680473,5.7284714,5.03076923,0.18965517,0.00948868,0.06410256,0.06046748,0.03584656,0.02361111,0.01723007,0.0157765,0.01064618,0.00897942,82.64388324,36.66085472,0.69230769,2.10109213,1.95,19.30388905,0.75,0,11.74470478,7.61029912,0,9.08077751,0,42.54592713,16.97040092,0,20.28770723,26.68147659,38.95930312,146.6577168,48.67789848,1,57,1282.42528736,2.67624008,60.19526585,1.33333333,0.11111111,1.11111111,11846.77777778,3.2545959,347.33333333,18.61233746,12.93312543,12.42847799,9.91132378,8.94314297,6.92842214,6.25766759,50.10820879,13.02055306,5.5,0.13284155,2.5,2.47916667,1.50555556,1.03888889,0.67197279,0.45751842,0.2129236,0.13469136,6.43E-05,15.3516536,9.66520741,8.0279539,5.75844777,4.52545443,3.19607503,369.21621167,1317.74702381,1339.40620296,1317.15010436,1899.40720603,1795.01319678,24.65474736,0.5896978,0.32427242,0.18385405,0.09858895,3.74198795,228.90201967,373.11479272,26,291.824,46.61,3.891,155.1285779356,47.026214748,4,54.864,37.3,0.0909,24.0599489945,331.104228036,24,262.24,40.54,3.6713,139.4095008878,0.1420284332,0.2092129347,0.1666666667,0.9200789344,0.0247596219,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.63636364,1.01567398,0,10.34967602,24.4259117,0,45.10983081,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.58886547,0.30924365,0.17300601,0,0,0,4.5,3.22290821,3.21999329,1.38974437,1.73609071,1.87994098,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.14709175,0.375,-2.24889726,78,0.5,130,4.5,12,2.5,0.92773094,0.92333998,2.57403127,0.81127812,0,0,0,0,0,0,0,79.88541853,2.5,2,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,6.83333333,0,1.31607401,1.2,1.09861229,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,0,0,34.77558772,0,1,10,9,0.81127812,4,0,0,0,150,1,48,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.35546189,0.92773094,0.51901804,0,0,0,79.88541853,6.625,6.6302682,14.76001669,11.680798,10.83587089,2.89383797,0.5,0,0,0,1.22474487,7.34846923,23,18,26,19,744,1,4,402,182,128,5292,3,37,21,9,0,0,0,0,0,0,0,0,0,0,0,1,0,1,2,0,0,0,1,18,4978,155,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,8,0,4,0,0,14,0,8,0,9,0,0,0,0,0,0,0,8,0,0,0,10,5,20,64,72,1108,15.00996896,5.82543867,2.96706794,32.69906907,157.08672928,52.07942677,36.02905331,2.71427796,7.85610718,5.89674509,4.3774813,0,22.81836061,0.69453596,0.42811655,0.2728779,0.16982441,0.1083392,0.06938503,7.91304348,0.58619003,0.33755545,0.19656368,0.10896697,0.06170102,0.03586022,96.34782609,1.80183072,1.77836566,1.8027145,1.37618312,1.44202309,0,1.50073184,11.13103029,15.97432702,10.36936023,8.49122032,7.36706553,5.75895752,48.09535846,1.06994329,91.70468404,314.44444444,0.42878093,12876.66666667,84.23968254,3594,6.85185185,1.01266636,3.80172407,45.44271814,0,0,0,0,0,0,0,0,321.55725058,1.98105298,6.32201798,15.37618147,4.90220568,4.37944664,0.17307692,0.01234568,0.07142857,0.06024775,0.03834877,0.02020468,0.0178891,0.01566191,0.01176451,0.00781305,73.46430556,31.78994271,0.7826087,2.14126535,2,17.51212958,0.75,15.34720967,11.74470478,7.61029912,5.01084028,0,0,18.38528132,16.97040092,0,20.28770723,26.68147659,38.95930312,111.88212907,48.67789848,1,50,861.14942529,2.3532947,53.01341991,1.33333333,0.11111111,1.11111111,7895.44444444,2.62207851,291.33333333,16.32788041,11.53927858,11.09786177,9.19584157,8.09093016,6.37327507,6.25766759,44.38399345,10.01391132,4.5,0.01234568,2.5,2.22916667,1.38055556,0.76777778,0.59034014,0.37588577,0.18823224,0.05469136,0.0001575,13.48237062,8.77644178,7.4694198,5.44834826,4.1956693,2.97639825,321.55725058,913.19345238,926.60846869,912.56655074,1209.44601384,1151.72414982,21.92371612,0.5934265,0.33892111,0.19082325,0.10114612,3.48722834,196.86893663,4,0,0,0,1,3,15,6,26,6,18,5,3,0,1,3,0,0,0,-3.451,0,73.37,306.607,0,0.0375441944,185.85,62.612,93.409,497.776,644.469,0.133,-5.857,0.012,-3.8,10.913,3.107,16.573,8.344,-3.198,38.522,638.563,0,25.593,72.735,6.5,0,0,0,0.8323707,1152.214,0,-7.717,2.516,0,0,-7.469,1.079,1.038,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5,0
15,65047,Fluorescein diacetate,1,Carboxylesterase Inhibitors: An Update,TRAIN,some,40,recombinant,LC-MS,0,1,1,c1cccc(C(=O)O2)c1C23c4c(cc(cc4)OC(=O)C)Oc5c3ccc(c5)OC(=O)C,1,7.33,-7.45673513,10.39,-5.76669598,1.317,1.317,2.608,False,1.2330300767,1.3604029146,-0.914076,4.216728,-0.630652,0.614768,-0.481626,1.096394,31,22,35,26,1582,0,5,632,290,176,10952,1,59,29,13,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,3,23,10471,217,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,140,0,0,0,0,0,0,0,0,0,0,0,0,0,12,7,29,104,121,2403,19.49326129,7.04990543,3.03525513,20.69935204,127.0425739,86.01283592,73.69369401,34.48388943,15.1505658,21.59412791,0,0,0,0.70162413,0.42513955,0.27235258,0.1538673,0.09662356,0.05931894,9.35483871,0.53649164,0.27282239,0.13625605,0.06815634,0.03500523,0.01806346,155.03225806,1.93637453,1.93522339,1.93581985,1.31129368,1.3810854,0,1.44890742,14.87988441,21.7503479,14.434687,11.69391472,11.30495669,9.78762493,61.68496327,1.29240375,171.86703446,536,0.50559241,36736,134.77925685,9128,13,0.81846717,4.43308544,67.55100092,0,0,0,0,0,0,0,0,378.67703901,2.49990032,5.78164233,30.6201873,5.83887601,5.16774194,0.22857143,0.00682273,0.0754717,0.06332392,0.03864583,0.0275,0.01832555,0.02025554,0.0123393,0.01433642,94.2226487,46.14560764,0.70967742,2.11189057,1.94764398,23.17509006,0.2,8.48964246,0,-2.92541939,0,26.68068395,0,73.00725703,0,0,0,44.46912766,26.68147659,99.12298728,103.15128343,0.71428571,69,1630.42055443,2.51653078,79.05099345,5,0.27272727,1.31818182,19348,2.09897229,549,21.7503479,14.87988441,14.434687,11.69391472,11.30495669,9.78762493,8.68541582,64.7152208,16.58388687,8,0.15692276,4,3.73611111,2.47333333,1.65,0.93460317,0.78996599,0.45655392,0.45876543,9.28E-06,16.63124073,9.54878361,7.22157048,5.17988168,4.09561238,2.98047118,378.67703901,1782.125,1783.26217843,1782.67275804,2773.1159601,2611.01065773,28.05645409,0.5930701,0.34037172,0.20954475,0.12410808,3.93881624,319.14369045,416.089602852,31,320.448,88.13,4.1052,176.6623291291,59.0138529159,4,49.312,40.13,-1.2438,24.0599489945,374.079038168,28,287.472,82.06,3.8855,159.451611323,0.1577577113,0.1715367062,0.1428571429,0.4890324153,-0.3201132415,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.48051948,0.88366084,0,27.49968182,24.4259117,0,24.54418998,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.57912415,0.30274943,0.16386054,0,0,0,4.5,3.22290821,3.21999329,3.22150347,1.73609071,1.87994098,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.30048044,0.375,-2.24889726,89,0.5,148,4.5,12,2.75,0.90824829,0.76889969,2.57403127,0.81127812,17.1500058,0,0,0,0,0,0,59.3197777,2.75,1.88888889,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,7.55555556,0,1.31607401,1.2,1.09861229,0,32.82100915,0,0,0,0,0,0,0,0,0,0,10.34967602,33.29909832,0,1,10,9,0.81127812,4,0,0,0,166,1,52,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.31649658,0.90824829,0.49158162,0,0,0,76.46978349,6.625,6.6302682,6.6275376,11.680798,10.83587089,2.89383797,0.5,0,0,0,1.22474487,7.34846923,28,22,32,26,1170,1,5,536,242,162,8275,1,55,28,12,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,3,23,7821,202,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,92,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,29,84,106,1761,16.98953184,5.92718294,2.40845912,10.34967602,102.61666219,86.01283592,69.2999631,25.99424697,15.1505658,21.59412791,0,0,0,0.69521039,0.42143867,0.26620988,0.15337171,0.09515047,0.05884001,8.64285714,0.52721278,0.27062556,0.13572293,0.06847806,0.03490559,0.01806788,125.78571429,1.96556366,1.96456422,1.9650821,1.40885806,1.4733964,0,1.48345603,13.48603756,19.46589085,13.0442842,11.04276345,10.56170264,9.29672188,53.06073803,1.23979592,134.28072572,472,0.5048321,26946,118.23261183,6078,11.5,0.81187668,3.59643083,58.50057226,0,0,0,0,0,0,0,0,331.01807792,2.45927886,5.65612248,23.31122449,5.24404424,4.65873016,0.21875,0.00563022,0.08163265,0.06338384,0.04057471,0.02734053,0.01853767,0.02156252,0.01241949,0.01500045,85.04307102,41.00131437,0.78571429,2.14618185,1.98816568,21.3833306,0.2,23.83685213,0,-2.92541939,5.01084028,17.59990644,0,48.84661121,0,0,0,44.46912766,35.57530213,55.45357403,103.15128343,0.83333333,62,1157.75321163,2.48971732,71.42474747,5,0.27272727,1.31818182,14266,2.05575625,493,19.46589085,13.48603756,13.0442842,11.04276345,10.56170264,9.29672188,8.68541582,58.74016964,13.64872277,7,0.06193246,4,3.48611111,2.35333333,1.47638889,0.83419501,0.66843821,0.29806784,0.25500772,2.273E-05,14.76195774,8.66001797,6.65042341,4.93042019,3.87452049,2.85472555,331.01807792,1315.5,1316.2134647,1315.84366289,1921.36159601,1822.86723508,25.55430502,0.59649428,0.35321808,0.21732293,0.13127143,3.70712112,282.59804428,7,0,0,0,0,0,22,0,31,1,22,2,2,1,-2,3,0,0,0,-5.227,0,148.882,202.607,0,0.0142243241,343.117,122.815,87.924,383.753,175.695,-1.12,-6.455,-0.186,-2.863,13.099,2.516,20.628,12.669,-4.604,44.843,694.606,0,0,0,8.5,0,0,0,0.7968855,1224.487,1,-5.432,2.467,1,1,-6.175,1.076,1.067,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0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16,3339,Fenofibrate,0,In Vitro Evaluation of Inhibitory Effects of Antidiabetic and Antihyperlipidemic Drugs on Human Carboxylesterase Activities,TRAIN,none,100,recombinant,LC-UV,0,1,0,CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,1,3.2516700325,-7.84169579,3.7468526792,-8.41676903,2.81,1.416,2.598,False,1.233579,1.358195148,-0.963035,4.234016,-0.595956,0.541311,-0.506595,1.047906,25,12,26,12,857,0,2,584,288,126,6846,2,37,16,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,6998,143,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,42,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,12,103,95,1716,19.32638889,7.92,5.23497918,45.07899912,197.48246514,68.74794258,46.9097862,18.02992409,6.73281005,9.88253262,0,0,0,0.74450079,0.44947607,0.30765341,0.19564786,0.12420469,0.08083344,11.52,0.61852156,0.32195018,0.18549368,0.08563302,0.04613364,0.02709097,137.28,2.29904126,2.28524379,2.29887443,1.53431876,1.61996473,0,1.76807068,11.68637773,18.6125197,11.38317628,8.41285789,6.08603003,4.76917282,67.9521924,1.8976,48.19299466,341.60493827,0.59294982,17611.33333333,87.54769675,7600,7.97530864,0.96585054,6.1226,53.21004479,0,0,0,0,0,0,0,0,392.86445979,2.3690727,5.42562086,23.7088,6.70422752,5.72,0.28846154,0.00800939,0.1021021,0.05405405,0.05104377,0.01931424,0.02357143,0.02058532,0.01213152,0.01367647,76.02669168,32.2216194,0.48,1.89709181,1.71428571,16.00805219,1,18.02992409,0,4.08434031,0,9.08077751,0,31.34200671,0,0,0,29.08424736,113.59482375,108.9204575,78.72788256,0.875,54.33333333,1414.66666667,2.91907957,53.52574093,1,0,1,11381.60493827,4.80191019,335.11111111,19.1125197,11.97505287,11.79142458,8.70153302,6.2526967,4.983249,3.58351894,44.73893225,16.97092003,7.5,0.12815019,3.77777778,2,1.68444444,0.61805556,0.56571429,0.43229167,0.24263039,0.2325,0.00033411,15.463039,8.37070464,6.86326618,3.68221994,2.26054822,1.59836723,392.86445979,1320.29411765,1331.27149504,1320.29944632,2004.11586859,1895.35925915,24.61988666,0.59514286,0.32474942,0.15096506,0.08501945,3.5888229,190.90734828,360.112836832,25,289.032,52.6,4.68,152.2614351267,305.07097202,22,249.856,63.6,3.813,132.8472973062,63.077499844,5,59.096,20.23,0.3871,27.7550097671,4.836446796,4.227968052,4.4,3.1438457736,9.8501679153,22,12,23,12,604,0,2,451,222,112,4739,2,33,15,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,4858,128,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,42,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,12,80,74,1182,16.37188209,6.40582726,4.02337473,21.22210975,140.48867116,68.74794258,67.26783615,9.01496204,6.73281005,9.88253262,0,0,0,0.74218467,0.44750134,0.30325091,0.20043048,0.12129537,0.07945778,10.09090909,0.58748427,0.30433846,0.17316228,0.08622921,0.04539412,0.0250927,107.45454545,2.32610612,2.30880911,2.21327174,1.69782266,1.77156847,0,1.76750592,10.29253088,16.32806265,10.00728014,7.81678853,5.09440545,4.13180465,55.65213412,1.73553719,36.47387322,319.60493827,0.59178599,14267.22222222,73.40453158,4725,7.97530864,0.91301537,4.76706585,44.49091679,0,0,0,0,0,0,0,0,323.35686435,2.72794706,5.28434446,18.99173554,5.98265892,5.11688312,0.2826087,0.00792436,0.10774411,0.04545455,0.04940171,0.02472222,0.02420408,0.02361111,0.01316872,0.01294643,67.42446427,31.81699903,0.54545455,1.90826628,1.7254902,14.21629272,1,24.36217171,0,4.08434031,5.01084028,9.08077751,0,31.34200671,0,0,0,29.08424736,92.372714,60.0686341,67.95113237,0.85714286,48.33333333,944.66666667,2.79900775,46.40801421,1,0,1,8567.38271605,4.13627861,307.11111111,16.82806265,10.58120602,10.41552843,8.10546367,5.26107212,4.34588082,3.58351894,39.04323142,14.35886857,6.5,0.09509234,3.55555556,1.5,1.28444444,0.61805556,0.48408163,0.35416667,0.19753086,0.18125,0.00081841,12.92465404,6.9997845,5.71435535,3.36293912,1.9065531,1.30482037,323.35686435,895.48529412,904.81217761,962.05627143,1252.9282642,1198.0110276,21.92007701,0.60108225,0.33891866,0.1397532,0.07805601,3.32304941,160.89075663,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.96103896,1.29875826,0,23.85688937,56.99379398,15.87252925,5.01084028,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.75614097,0.47096648,0.36458268,0,0,0,4.5,2.51291758,2.51168221,2.51232237,1.71595578,1.81098945,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.56292463,0.375,-2.24889726,36,0.5,43,4.5,12,1,1.41289943,1.28610802,2.57403127,0.81127812,0,0,0,0,0,0,0,101.73405288,1.5,2.05555556,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,10.96965511,4.11111111,0,1.31607401,1.2,1.09861229,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,21.22210975,51.48660303,8.14197057,1,9,9,0.81127812,4,0,0,0,80,1,21,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,3.02456386,1.41289943,1.09374805,0,0,0,101.73405288,8.375,8.378763,8.37681257,11.98628429,11.38276492,2.89383797,0.5,0,0,0,1.22474487,7.34846923,4,0,0,0,0,0,12,1,25,0,12,6,0,0,0,3,0,1,0,-5.252,0,74.073,291.556,0,0.0204528973,232.628,61.517,100,1965.447,2531.337,-0.383,-5.782,0.516,-1.489,11.847,4.707,15.784,6.797,-5.757,39.403,669.781,0,0,71.523,4.75,0,0,0,0.8058782,1179.114,1,0,2.81,1,1,-6.363,1.225,1.189,0,0,0,0,0,0,1,0,0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17,40585,Deltamethrin,1,Carboxylesterase Inhibitors: An Update,EXT_A,none,1.57,recombinant,GC-MS,1,1,0,CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,1,2.7489787195,-9.08450985,7.0946732835,-8.3891201,2.896,1.473,2.776,False,1.23192,1.3544120533,-0.759304,4.319913,-0.635548,0.619217,-0.499783,1.119,28,15,30,15,1324,3,3,680,324,146,9593,3,39,20,10,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,15,9440,172,2,0,0,0,0,0,0,0,0,0,18,0,0,0,0,14,0,0,46,0,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,15,113,114,2244,20.95497591,8.71601352,5.19815086,23.72905151,219.30035791,85.78277145,43.69828128,17.50460451,18.91404614,10.79706396,5.32728942,0,0,0.72539965,0.44412452,0.29062688,0.17719307,0.1177263,0.07902966,11.57142857,0.66447979,0.3456845,0.23226939,0.10043719,0.05451524,0.03634895,160.28571429,1.92385719,1.8950821,1.92417971,1.21674303,1.29201872,0,1.50715477,13.32373563,20.31119031,12.49695599,9.39123268,7.76993555,6.08528347,66.57172127,1.85714286,117.29603178,364.13443073,0.53278839,21859.65294925,104.0230797,9986,8.40740741,1.03705349,6.52299476,61.49074808,0,0,0,0,0,0,0,0,425.05346618,2.31920008,5.66697394,27.52040816,6.84831884,5.93650794,0.23333333,0.01102487,0.10555556,0.06356838,0.04170833,0.02275,0.02206656,0.01220646,0.01238966,0.00818524,99.24946843,29.55793066,0.53571429,1.98420449,1.81621622,19.18610602,1,8.48964246,0,0.91183946,0,9.08077751,0,24.6859654,0,14.98599255,0,75.14671151,104.41564675,65.13576454,122.20112601,0.875,59,1957.33333333,2.95470124,61.74387279,1,0,1,14506.13443073,5.20599503,360.07407407,22.31119031,14.47843617,15.04550337,9.8626372,8.27780334,6.98598836,4.68213123,51.41017589,16.81764786,7,0.2094725,4.22222222,2.47916667,1.66833333,0.91,0.81646259,0.40281321,0.3593002,0.21281636,6.82E-05,18.60543399,10.37053493,9.98758356,5.32317129,3.59800567,2.7988694,425.05346618,1742.37142857,1779.52842611,1741.74121255,2738.00779608,2582.62125014,26.89740153,0.58307823,0.32811915,0.1773142,0.0994746,3.93375607,232.77124667,502.973167668,28,338.152,59.32,6.49018,180.9587717356,285.90983914,12,166.68,37.3,2.9744,88.2892627064,228.09896356,18,191.184,53.25,3.03588,101.0103809758,1.2534464632,0.8718302787,0.6666666667,0.7004694836,0.9797488702,12,3,12,3,122,2,1,109,59,62,635,1,13,10,6,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,782,74,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,3,23,20,199,10.41871497,3.24011376,2.19174071,22.81721205,140.7867119,5.73834167,45.10983081,0,0,0,5.32728942,0,0,0.79304232,0.44749288,0.30669525,0.1626693,0.1157561,0.08353282,4.91666667,0.83461956,0.4344216,0.33643109,0.13544196,0.07897372,0.07460836,33.16666667,3.0288242,2.82314955,2.85477276,2.62283676,2.62882853,0,2.48657263,5.36991459,9.51650786,5.82720975,3.41605533,2.77814634,1.75418914,27.81009597,0.77777778,0,138.13443073,0.7815812,1395.28257888,29.85,472,2.90740741,1.30326479,2.81315181,18.12607103,0,0,0,0,0,0,0,0,219.77938586,2.37268519,3.70923328,6.16666667,3.35974386,3.01515152,0.375,0,0.19444444,0.12820513,0.05615385,0.02777778,0,0,0,0,50.11734591,14.95537037,0.25,1.71513345,1.48453608,6.4738907,1,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,30.67758385,64.91229103,65.13576454,13.94391562,1,25.5,183.33333333,1.85538854,21.52380952,1,0,1,1244.43072702,2.27776392,120.07407407,11.51650786,6.52461513,8.37575714,3.88745985,3.28601412,2.65489403,1.09861229,18.68805556,8.74746957,4.5,0,3.11111111,1.66666667,0.73,0.22222222,0,0,0,0,0.03928371,10.01543472,5.21305916,6.39219071,2.84428125,1.89536924,1.56677553,219.77938586,158.725,173.06258968,171.42965505,189.63299538,188.95164149,11.93702694,0.6125,0.31853767,0.16569726,0.08741359,2.23899177,65.44944744,17,12,18,12,317,1,2,272,132,82,2322,2,22,10,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,2364,92,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,47,43,558,11.34573956,5.26566228,2.91388716,0.91183946,78.51364601,95.91695903,23.95734071,8.48964246,18.91404614,10.79706396,0,0,0,0.71103386,0.46066806,0.30078179,0.20226679,0.13003185,0.08647998,7.76470588,0.53389283,0.28885861,0.15301045,0.08125079,0.04385676,0.023454,65.64705882,2.41984427,2.41837828,2.41915657,1.55255132,1.65104733,0,1.75915593,8.292025,12.08757567,6.91798126,5.6634701,4.29105113,3.3727192,25.29221664,1.21799308,22.37432346,240,0.37139703,7352,50.18253968,1779,6.5,0.86657584,3.51428428,30.75435241,0,0,0,0,0,0,0,0,237.50053777,2.4497006,3.40312673,10.68512111,4.69668218,4.10294118,0.16666667,0.01234568,0.05797101,0.03693182,0.03185185,0.01633987,0.02011662,0.01215278,0.00670824,0.0103125,51.49955023,16.248582,0.70588235,2.02790656,1.9245283,12.01906814,1,24.36217171,0,0.91183946,5.01084028,0,0,0,0,14.98599255,0,44.46912766,39.50335572,0,108.25721039,1,36.5,450.66666667,2.46924078,33.65548341,1,0,1,4302,3.32647492,233,12.08757567,8.292025,6.91798126,5.6634701,4.29105113,3.3727192,3.58351894,28.79720585,6.92679334,3,0.01234568,1.33333333,0.8125,0.57333333,0.27777778,0.28163265,0.13368056,0.05366591,0.04125,0.00245523,9.07617817,5.19945505,3.51924042,2.27502221,1.44727295,0.91470617,237.50053777,406.22619048,406.46601403,406.33753544,627.93823774,590.708133,17.25567642,0.55714286,0.32179533,0.16445592,0.08790491,2.99626716,109.58152798,4,0,0,0,0,3,12,2,28,3,15,7,2,1,0,1,2,1,0,-9.471,0,89.589,181.482,0,1.69201508060737E-05,346.902,63.962,94.651,1400.639,4744.444,-0.522,-7.061,1.106,-1.277,14.911,6.372,17.985,6.986,-9.199,45.818,768.333,0,0,150.36,4,0,0,0,0.7605364,1328.18,0,-8.092,2.896,0,0,-6.112,1.284,1.274,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4,2
18,46229693,A3,1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,TRAIN,none,2.11,recombinant,GC-MS,1,1,0,ClC(Cl)=C[C@@H]1[C@@H](C1(C)C)C(=O)O[C@@H](C#N)c(c2)ccc(c23)cc(cc3)OC,1,3.586011015,-9.25173187,4.8466045847,-9.15011787,2.877,1.462,2.767,False,1.231875,1.3542865649,-1.157387,3.892458,-0.438533,0.617836,-0.501059,1.118895,27,13,29,14,1155,3,3,647,309,144,8416,2,41,21,11,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,1,13,8358,173,0,0,0,2,0,0,0,0,0,0,0,18,0,0,0,17,0,0,0,52,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,15,105,116,1995,19.85419004,7.61538237,4.176112,35.915956,210.60566689,59.10129486,43.69828128,18.02992409,24.56614832,5.39853198,5.60159626,0,0,0.73211927,0.44042842,0.28244476,0.17301825,0.11192022,0.07376357,11.44444444,0.61900919,0.3185727,0.1908731,0.09601723,0.05023955,0.02944051,147.77777778,1.95551469,1.93515821,1.95574098,1.36712146,1.43350794,0,1.53586622,12.77242404,19.76722023,12.14512462,9.5160036,7.72249516,6.26990351,66.22007119,1.79423868,102.0878508,355.20987654,0.59570592,19943.7654321,100.2504995,8600,7.95061728,0.95571811,5.5998981,58.33486025,0,0,0,0,0,0,0,0,402.91739967,2.30879191,5.59729171,25.5308642,6.58172381,5.68376068,0.25862069,0.00757292,0.12222222,0.05894309,0.05304167,0.02891141,0.022886,0.01730247,0.01464263,0.01156282,85.84815251,32.17559152,0.48148148,1.96259879,1.7704918,18.20527676,0.66666667,9.01496204,5.60159626,0.91183946,0,9.08077751,0,24.6859654,0,14.98599255,0,106.07208107,42.79752518,77.32266903,112.44399117,0.875,58.16666667,1644.76190476,2.94915093,60.25965146,1.5,0.15384615,1.15384615,13070.87654321,4.67224592,350.22222222,20.76722023,13.34977431,13.27506075,9.75170586,7.97642906,6.72025596,4.65396035,50.16318568,17.84627294,7.5,0.13631262,4.88888889,2.41666667,2.12166667,1.06972222,0.7552381,0.50177154,0.3807083,0.27750772,0.00011137,16.713248,9.23860842,8.20754348,5.28094783,3.46652874,2.50244336,402.91739967,1555.625,1578.61474885,1555.22803268,2225.50781151,2125.24500515,25.93526398,0.59144621,0.34360539,0.18116618,0.10433569,3.77393588,226.53395993,403.074198828,27,317.72,59.32,5.54748,167.8197214182,203.0108703,12,157.112,37.3,2.6622,81.1606999489,225.07115356,17,180.072,53.25,2.40538,94.9998934159,0.9019852926,0.8724954463,0.7058823529,0.7004694836,1.1067689928,12,3,12,3,122,2,1,109,59,62,635,1,13,10,6,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,782,74,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,3,23,20,199,10.0317476,3.0177538,2.01798206,22.81721205,131.12333432,5.73834167,45.10983081,0,0,0,5.60159626,0,0,0.79304232,0.44749288,0.30669525,0.1626693,0.1157561,0.08353282,4.91666667,0.69627496,0.3652493,0.24353877,0.12226629,0.06655325,0.05002221,33.16666667,2.97035735,2.8405871,2.92397387,2.56790801,2.57111015,0,2.48657263,5.36991459,9.51650786,5.82720975,3.41605533,2.77814634,1.75418914,29.51898277,0.77777778,0,139.20987654,0.7815812,1544.65432099,29.85,472,2.95061728,1.09574789,2.5227787,18.12607103,0,0,0,0,0,0,0,0,210.39031511,2.44830247,3.65367772,6.16666667,3.35974386,3.01515152,0.375,0,0.19444444,0.12820513,0.05615385,0.02777778,0,0,0,0,39.72504106,18.15095679,0.25,1.71513345,1.48453608,6.4738907,1,15.34720967,5.60159626,0,5.01084028,9.08077751,0,15.67100335,0,0,0,79.39060448,6.53589282,65.13576454,8.6166262,1,26.66666667,183.33333333,1.85538854,21.52380952,1,0,1,1290.09876543,2.27776392,124.22222222,10.51650786,5.94726486,6.95714587,3.65175759,3.03208023,2.20454159,1.09861229,18.68805556,8.74746957,4.5,0,3.11111111,1.66666667,0.73,0.22222222,0,0,0,0,0.03928371,8.35529953,4.38299157,4.62723668,2.56759206,1.59727805,1.05046645,210.39031511,162.53676471,171.74286297,165.83342043,194.46909103,194.06886319,11.93702694,0.6125,0.31853767,0.16569726,0.08741359,2.23899177,65.44944744,16,10,17,11,224,1,2,241,118,80,1799,1,24,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,1884,93,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,42,40,448,10.62858881,4.31869818,2.06457434,13.09874395,79.48233257,69.23548244,23.95734071,9.01496204,24.56614832,5.39853198,0,0,0,0.72147535,0.45533608,0.28548478,0.19294137,0.11787808,0.07544326,7.375,0.55275796,0.28809389,0.15235454,0.0836496,0.0448302,0.02414036,56,2.61246499,2.61185426,2.61219469,2.17826836,2.24002907,0,1.87303468,7.7407134,11.5436056,6.56614989,5.78824102,4.24361075,3.54583331,23.39640075,1.421875,17.01601697,230,0.4856041,5966,47.25714286,1332,6,0.86428167,2.8688542,27.81156393,0,0,0,0,0,0,0,0,224.753542,2.39675771,3.40368969,10.5,4.29728597,3.73333333,0.20588235,0,0.08695652,0.03125,0.05703704,0.03125,0.02220408,0.02690972,0.01744772,0.00666667,48.49053915,15.29112825,0.625,1.9934961,1.84615385,11.03823889,0.5,24.88749129,0,0.91183946,5.01084028,0,0,0,0,14.98599255,0,26.68147659,36.26163236,12.18690449,103.82736497,1,34.5,323.14285714,2.53063906,32.28643579,2,0.2,1.2,3508,2.25625654,219,11.5436056,7.7407134,6.56614989,5.78824102,4.24361075,3.54583331,3.55534806,27.61143046,8.16111873,3.5,0,2,0.75,1.02666667,0.4375,0.22204082,0.16145833,0.06979088,0.02,0.00400938,8.84412737,4.89759614,3.50415438,2.50948795,1.61388721,1.13459711,224.753542,323.44047619,323.53794625,323.48353992,409.12061513,394.63646174,16.03915739,0.56964286,0.34753312,0.17067981,0.09689633,2.79608746,104.97586211,4,0,0,0,0,3,10,3,27,3,13,6,2,1,0,1,1,1,0,-7.092,0,87.9,275.274,0,2.5475E-05,227.462,64.747,100,1453.261,4257.046,-0.436,-6.27,0.888,-1.762,13.255,5.641,16.904,6.53,-8.438,42.646,729.242,0,0,138.606,4.25,0,0,0,0.7742015,1261.366,0,-10.215,2.877,0,0,-7.277,1.293,1.227,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,2
19,91552720,A1,1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,TRAIN,none,4,recombinant,GC-MS,1,1,0,CC(=O)O[C@@H](C#N)c(c1)ccc(c12)cc(cc2)OC,1,3.3180637426,-8.02568817,3.63035563,-7.87696743,2.464,1.312,2.617,False,1.231637,1.3535988217,-1.116282,3.899708,-0.62648,0.607645,-0.490802,1.098447,19,10,20,11,389,1,2,322,159,94,2910,1,28,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,3034,108,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,57,57,736,13.2292071,5.62183948,2.97213859,23.44841996,103.90824427,53.36295319,43.69828128,18.02992409,24.56614832,5.39853198,0,0,0,0.72779277,0.45672801,0.29549981,0.18543384,0.11905937,0.07833245,8.36842105,0.5638637,0.28916739,0.15152187,0.081626,0.04342437,0.02361466,77.47368421,2.57124126,2.57015315,2.57073489,1.86375969,1.95233453,0,1.87723013,9.13456025,13.82806265,7.97849478,6.30475063,5.11955311,4.30828457,31.91848648,1.54570637,25.16596134,294,0.49464216,9900,60.23777056,2467,7.5,0.86750217,3.91434099,35.70338604,0,0,0,0,0,0,0,0,272.41250309,2.20462808,3.94361399,14.38781163,4.95476615,4.30409357,0.225,0.00826446,0.07407407,0.03571429,0.05386667,0.02367424,0.02147959,0.02459491,0.0127656,0.01520833,57.67011683,20.17142507,0.52631579,1.96454972,1.80952381,12.82999836,0.5,9.01496204,0,0.91183946,0,9.08077751,0,24.6859654,0,14.98599255,0,26.68147659,36.26163236,46.96249221,103.82736497,0.83333333,41.5,564.85714286,2.5755887,39.31017316,2,0.2,1.2,5708,2.86229591,274,13.82806265,9.13456025,7.97849478,6.30475063,5.11955311,4.30828457,3.55534806,33.26418151,10.72675098,4.5,0.03305785,2,1,1.34666667,0.52083333,0.34367347,0.29513889,0.1148904,0.09125,0.00163682,10.71341035,5.7833478,4.0910905,2.7752839,1.86724801,1.29880608,272.41250309,537.67261905,537.93900783,537.79618432,783.71438071,742.39380195,18.9050755,0.56679198,0.32727252,0.17795379,0.10363133,3.06157767,132.88923409,255.089543276,19,209.32,59.32,2.97618,110.7189704637,55.026214748,4,49.232,37.3,0.0909,24.0599489945,228.07115356,17,179.544,53.25,2.40538,94.9998934159,0.241267753,0.2742057657,0.2352941176,0.7004694836,0.0377902868,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.63636364,1.01567398,0,10.34967602,24.4259117,0,45.10983081,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.58886547,0.30924365,0.17300601,0,0,0,4.5,3.22290821,3.21999329,2.82379194,1.73609071,1.87994098,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.14709175,0.375,-2.24889726,78,0.5,130,4.5,12,2.5,0.92773094,0.92333998,2.57403127,0.81127812,0,0,0,0,0,0,0,79.88541853,2.5,2,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,6.83333333,0,1.31607401,1.2,1.09861229,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,0,0,34.77558772,0,1,10,9,0.81127812,4,0,0,0,150,1,48,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.35546189,0.92773094,0.51901804,0,0,0,79.88541853,6.625,6.6302682,7.48053185,11.680798,10.83587089,2.89383797,0.5,0,0,0,1.22474487,7.34846923,16,10,17,11,224,1,2,241,118,80,1799,1,24,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,1884,93,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,42,40,448,10.62858881,4.31869818,2.06457434,13.09874395,79.48233257,69.23548244,23.95734071,9.01496204,24.56614832,5.39853198,0,0,0,0.72147535,0.45533608,0.28548478,0.19294137,0.11787808,0.07544326,7.375,0.55275796,0.28809389,0.15235454,0.0836496,0.0448302,0.02414036,56,2.61246499,2.61185426,2.61219469,2.17826836,2.24002907,0,1.87303468,7.7407134,11.5436056,6.56614989,5.78824102,4.24361075,3.54583331,23.39640075,1.421875,17.01601697,230,0.4856041,5966,47.25714286,1332,6,0.86428167,2.8688542,27.81156393,0,0,0,0,0,0,0,0,224.753542,2.39675771,3.40368969,10.5,4.29728597,3.73333333,0.20588235,0,0.08695652,0.03125,0.05703704,0.03125,0.02220408,0.02690972,0.01744772,0.00666667,48.49053915,15.29112825,0.625,1.9934961,1.84615385,11.03823889,0.5,24.88749129,0,0.91183946,5.01084028,0,0,0,0,14.98599255,0,26.68147659,36.26163236,12.18690449,103.82736497,1,34.5,323.14285714,2.53063906,32.28643579,2,0.2,1.2,3508,2.25625654,219,11.5436056,7.7407134,6.56614989,5.78824102,4.24361075,3.54583331,3.55534806,27.61143046,8.16111873,3.5,0,2,0.75,1.02666667,0.4375,0.22204082,0.16145833,0.06979088,0.02,0.00400938,8.84412737,4.89759614,3.50415438,2.50948795,1.61388721,1.13459711,224.753542,323.44047619,323.53794625,323.48353992,409.12061513,394.63646174,16.03915739,0.56964286,0.34753312,0.17067981,0.09689633,2.79608746,104.97586211,4,0,0,0,0,0,10,2,19,0,10,4,1,0,-1,3,0,0,0,-4.122,0,117.138,200.936,0,0.0260238326,215.795,71.531,92.812,767.506,371.653,-0.8,-5.248,-0.124,-2.534,8.638,2.43,12.16,6.572,-4.458,28.689,533.868,0,0,0,4.25,0,0,0,0.8339598,883.326,0,-8.358,2.464,0,0,-7.281,1.024,1.025,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,3,0
20,101394498,A2,1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,TRAIN,none,4.24,recombinant,GC-MS,1,1,0,CCCC(=O)O[C@@H](C#N)c(c1)ccc(c12)cc(cc2)OC,1,3.3962963652,-8.15524483,3.6321339458,-8.37819099,2.626,1.365,2.669,False,1.231929,1.3543592618,-1.126921,3.89265,-0.619687,0.588216,-0.489551,1.077767,21,10,22,11,572,1,2,414,204,102,3948,1,31,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,4092,117,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,17,0,0,0,0,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,12,68,74,1000,15.18619619,6.98921557,3.6656548,35.11840485,136.47612654,53.36295319,43.69828128,18.02992409,24.56614832,5.39853198,0,0,0,0.72582268,0.46238932,0.29236189,0.18965377,0.12264196,0.0771091,9.71428571,0.5775059,0.31109127,0.16281094,0.08634838,0.04556043,0.02394845,95.23809524,2.4471415,2.44603825,2.44662396,1.73369656,1.82159238,0,1.84749339,10.17256506,15.24227621,8.47849478,7.01718945,5.64153026,4.47232755,41.35248213,1.53741497,32.2446042,302,0.4559158,11666,68.80524198,3681,7.5,0.93327381,5.05426661,41.33529931,0,0,0,0,0,0,0,0,316.65037024,2.19856327,4.54291954,17.98639456,5.50411102,4.76190476,0.20454545,0.00766686,0.07662835,0.03629032,0.04809524,0.02305556,0.01830904,0.01828023,0.01135725,0.0116875,63.89814565,22.24139226,0.47619048,1.96789869,1.82608696,14.21629272,0.5,9.01496204,0,0.91183946,0,9.08077751,0,24.6859654,0,14.98599255,0,37.29253147,42.0966248,74.75431205,103.82736497,0.85714286,45.5,798,2.76066683,43.71498501,2,0.2,1.2,7160,3.46707872,284,15.24227621,10.17256506,8.47849478,7.01718945,5.64153026,4.47232755,3.55534806,36.82416224,11.57234512,4.5,0.05366799,2.22222222,1.125,1.34666667,0.57638889,0.3844898,0.31076389,0.14764424,0.116875,0.00081841,12.12762391,6.84400797,4.72151735,3.19489024,2.09577992,1.38900993,316.65037024,758.66071429,759.03269129,758.83456379,1104.86916043,1046.78420091,20.85502213,0.55646259,0.33192622,0.17845079,0.09731237,3.27405431,150.85622534,283.120843404,21,235.456,59.32,3.75638,123.4488546925,83.057514876,6,75.096,37.3,0.8711,36.7898332233,228.07115356,17,179.912,53.25,2.40538,94.9998934159,0.3641736957,0.4174040642,0.3529411765,0.7004694836,0.3621465215,6,0,5,0,16,0,0,31,20,20,73,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,118,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,8,6,32,5.63636364,2.85204991,5.01567398,22.0196609,56.99379398,0,45.10983081,0,0,0,0,0,0,0.83192731,0.55401112,0.4365044,0.28867513,0.28867513,0,3.33333333,0.62827924,0.39767822,0.22874771,0.15462182,0.10693274,0,10.66666667,2.98905293,2.98804524,2.84367076,2.27024497,2.3639497,14,2.62721485,2.77005561,4.99156383,2.18252198,0.8660254,0.57735027,0,7.9809833,0.66666667,-5.06759975,86,0.47222222,304,9,58,2.5,1.19303467,2.6791984,6.1106705,1.45914792,0,0,0,0,0,0,0,124.12328569,2.37731481,2.59930556,2,2.36643191,2.13333333,0.3,0,0.08888889,0.08333333,0,0,0,0,0,0,17.7750342,9.02555556,0,1.51308575,1.38461538,2.48490665,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,10.61105488,5.83499244,62.56740756,0,1,14,32,1.45914792,7.36666667,0,0,0,300,2.05210839,58,4.99156383,2.77005561,2.18252198,0.8660254,0.57735027,0,0,6.70833333,3.50809781,1.5,0,0.44444444,0.25,0,0,0,0,0,0,0.28867513,3.76967545,1.98839111,1.14373854,0.46386547,0.21386547,0,124.12328569,27.875,27.8847838,29.41510233,37.26433915,35.69518879,5.69942331,0.50277778,0.20165945,0.07792208,0,1.57682133,16.00402782,16,10,17,11,224,1,2,241,118,80,1799,1,24,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,1884,93,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,42,40,448,10.62858881,4.31869818,2.06457434,13.09874395,79.48233257,69.23548244,23.95734071,9.01496204,24.56614832,5.39853198,0,0,0,0.72147535,0.45533608,0.28548478,0.19294137,0.11787808,0.07544326,7.375,0.55275796,0.28809389,0.15235454,0.0836496,0.0448302,0.02414036,56,2.61246499,2.61185426,2.61219469,2.17826836,2.24002907,0,1.87303468,7.7407134,11.5436056,6.56614989,5.78824102,4.24361075,3.54583331,23.39640075,1.421875,17.01601697,230,0.4856041,5966,47.25714286,1332,6,0.86428167,2.8688542,27.81156393,0,0,0,0,0,0,0,0,224.753542,2.39675771,3.40368969,10.5,4.29728597,3.73333333,0.20588235,0,0.08695652,0.03125,0.05703704,0.03125,0.02220408,0.02690972,0.01744772,0.00666667,48.49053915,15.29112825,0.625,1.9934961,1.84615385,11.03823889,0.5,24.88749129,0,0.91183946,5.01084028,0,0,0,0,14.98599255,0,26.68147659,36.26163236,12.18690449,103.82736497,1,34.5,323.14285714,2.53063906,32.28643579,2,0.2,1.2,3508,2.25625654,219,11.5436056,7.7407134,6.56614989,5.78824102,4.24361075,3.54583331,3.55534806,27.61143046,8.16111873,3.5,0,2,0.75,1.02666667,0.4375,0.22204082,0.16145833,0.06979088,0.02,0.00400938,8.84412737,4.89759614,3.50415438,2.50948795,1.61388721,1.13459711,224.753542,323.44047619,323.53794625,323.48353992,409.12061513,394.63646174,16.03915739,0.56964286,0.34753312,0.17067981,0.09689633,2.79608746,104.97586211,4,0,0,0,0,0,10,3,21,0,10,6,1,0,-1,3,0,0,0,-4.718,0,107.5,276.175,0,0.0088525418,213.571,69.503,100,947.287,466.583,-0.885,-5.59,0.143,-2.172,9.727,3.285,13.035,6.203,-5.333,32.234,597.246,0,0,0,4.25,0,0,0,0.8121818,1004.528,0,-8.796,2.626,0,0,-6.735,1.121,1.098,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,3,2
21,2912,Cypermethrin,1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,TRAIN,none,6.29,recombinant,GC-MS,1,1,0,CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,1,3.34575821,-9.16434193,4.5921217318,-8.85505486,2.876,1.462,2.765,False,1.230984,1.3538535925,-0.654682,4.354448,-0.638868,0.615664,-0.486648,1.102312,28,15,30,15,1324,3,3,680,324,146,9593,3,39,20,10,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,15,9440,172,0,0,0,2,0,0,0,0,0,0,0,18,0,0,0,14,0,0,0,46,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,15,113,114,2244,20.5751367,8.46697542,5.0240845,23.72905151,209.63698033,85.78277145,43.69828128,17.50460451,18.91404614,10.79706396,5.60159626,0,0,0.72539965,0.44412452,0.29062688,0.17719307,0.1177263,0.07902966,11.57142857,0.60518924,0.31801558,0.19122394,0.09521664,0.0499987,0.02964364,160.28571429,1.91635316,1.89756765,1.91638071,1.21283976,1.28740776,0,1.50715477,13.32373563,20.31119031,12.49695599,9.39123268,7.76993555,6.08528347,69.31523114,1.85714286,117.29603178,365.20987654,0.53278839,22645.7654321,104.0230797,9986,8.45061728,0.95404673,6.22175631,61.49074808,0,0,0,0,0,0,0,0,415.66439544,2.3617348,5.61141838,27.52040816,6.84831884,5.93650794,0.23333333,0.01102487,0.10555556,0.06356838,0.04170833,0.02275,0.02206656,0.01220646,0.01238966,0.00818524,88.85716359,33.31659781,0.53571429,1.98420449,1.81621622,19.18610602,1,8.48964246,5.60159626,0.91183946,0,9.08077751,0,24.6859654,0,14.98599255,0,123.85973214,46.03924854,65.13576454,116.87383659,0.875,60.16666667,1957.33333333,2.95470124,61.74387279,1,0,1,14731.20987654,5.20599503,364.22222222,21.31119031,13.9010859,13.62689211,9.62693494,8.02386944,6.53563592,4.68213123,51.41017589,16.81764786,7,0.2094725,4.22222222,2.47916667,1.66833333,0.91,0.81646259,0.40281321,0.3593002,0.21281636,6.82E-05,16.9452988,9.54046734,8.22262953,5.04648209,3.29991449,2.28256033,415.66439544,1751.99159664,1776.19768726,1751.73067589,2750.21318035,2595.536143,26.89740153,0.58307823,0.32811915,0.1773142,0.0994746,3.93375607,232.77124667,415.074198828,28,327.936,59.32,6.17798,173.8302089781,206.01946655,12,157.312,37.3,2.6622,81.1606999489,241.07115356,18,190.936,53.25,3.03588,101.0103809758,0.8546002436,0.8238991076,0.6666666667,0.7004694836,0.8769121309,12,3,12,3,122,2,1,109,59,62,635,1,13,10,6,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,782,74,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,3,23,20,199,10.0317476,3.0177538,2.01798206,22.81721205,131.12333432,5.73834167,45.10983081,0,0,0,5.60159626,0,0,0.79304232,0.44749288,0.30669525,0.1626693,0.1157561,0.08353282,4.91666667,0.69627496,0.3652493,0.24353877,0.12226629,0.06655325,0.05002221,33.16666667,2.97035735,2.8405871,2.95842892,2.56790801,2.57111015,0,2.48657263,5.36991459,9.51650786,5.82720975,3.41605533,2.77814634,1.75418914,29.51898277,0.77777778,0,139.20987654,0.7815812,1544.65432099,29.85,472,2.95061728,1.09574789,2.5227787,18.12607103,0,0,0,0,0,0,0,0,210.39031511,2.44830247,3.65367772,6.16666667,3.35974386,3.01515152,0.375,0,0.19444444,0.12820513,0.05615385,0.02777778,0,0,0,0,39.72504106,18.15095679,0.25,1.71513345,1.48453608,6.4738907,1,15.34720967,5.60159626,0,5.01084028,9.08077751,0,15.67100335,0,0,0,79.39060448,6.53589282,65.13576454,8.6166262,1,26.66666667,183.33333333,1.85538854,21.52380952,1,0,1,1290.09876543,2.27776392,124.22222222,10.51650786,5.94726486,6.95714587,3.65175759,3.03208023,2.20454159,1.09861229,18.68805556,8.74746957,4.5,0,3.11111111,1.66666667,0.73,0.22222222,0,0,0,0,0.03928371,8.35529953,4.38299157,4.62723668,2.56759206,1.59727805,1.05046645,210.39031511,162.53676471,171.74286297,163.3765943,194.46909103,194.06886319,11.93702694,0.6125,0.31853767,0.16569726,0.08741359,2.23899177,65.44944744,17,12,18,12,317,1,2,272,132,82,2322,2,22,10,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,2364,92,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,47,43,558,11.34573956,5.26566228,2.91388716,0.91183946,78.51364601,95.91695903,23.95734071,8.48964246,18.91404614,10.79706396,0,0,0,0.71103386,0.46066806,0.30078179,0.20226679,0.13003185,0.08647998,7.76470588,0.53389283,0.28885861,0.15301045,0.08125079,0.04385676,0.023454,65.64705882,2.41984427,2.41837828,2.41915657,1.55255132,1.65104733,0,1.75915593,8.292025,12.08757567,6.91798126,5.6634701,4.29105113,3.3727192,25.29221664,1.21799308,22.37432346,240,0.37139703,7352,50.18253968,1779,6.5,0.86657584,3.51428428,30.75435241,0,0,0,0,0,0,0,0,237.50053777,2.4497006,3.40312673,10.68512111,4.69668218,4.10294118,0.16666667,0.01234568,0.05797101,0.03693182,0.03185185,0.01633987,0.02011662,0.01215278,0.00670824,0.0103125,51.49955023,16.248582,0.70588235,2.02790656,1.9245283,12.01906814,1,24.36217171,0,0.91183946,5.01084028,0,0,0,0,14.98599255,0,44.46912766,39.50335572,0,108.25721039,1,36.5,450.66666667,2.46924078,33.65548341,1,0,1,4302,3.32647492,233,12.08757567,8.292025,6.91798126,5.6634701,4.29105113,3.3727192,3.58351894,28.79720585,6.92679334,3,0.01234568,1.33333333,0.8125,0.57333333,0.27777778,0.28163265,0.13368056,0.05366591,0.04125,0.00245523,9.07617817,5.19945505,3.51924042,2.27502221,1.44727295,0.91470617,237.50053777,406.22619048,406.46601403,406.33753544,627.93823774,590.708133,17.25567642,0.55714286,0.32179533,0.16445592,0.08790491,2.99626716,109.58152798,4,0,0,0,0,3,12,2,28,3,15,7,2,1,0,1,1,1,0,-7.583,0,85.594,177.906,0,0.0034207368,289.562,63.646,100,1528.296,2596.629,-0.401,-5.214,0.829,-1.405,12.988,5.499,17.251,6.26,-6.68,41.448,648.161,0,0,95.099,4,0,0,0,0.8577884,1232.671,0,-9.603,2.876,0,0,-6.61,1.275,1.265,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4,2
22,5361514,B4,1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,TRAIN,none,6.15,recombinant,GC-MS,1,1,0,c1cc(Cl)ccc1[C@@H](C(C)C)C(=O)O[C@@H](C#N)c2cc(ccc2)Oc3ccccc3,0,3.13,-9.36461639,15.292555411,-5.53908777,3.869,1.475,2.778,False,1.233449,1.3542776119,-0.745556,4.346335,-0.627778,0.585709,-0.48235,1.068059,30,18,32,18,1568,2,3,768,365,150,11482,3,45,18,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,11212,172,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,14,0,0,0,26,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,18,125,130,2659,21.74078171,10.18334978,5.78555001,23.72905151,204.00995811,115.61973191,43.69828128,17.50460451,22.84209973,15.2810646,0,0,0,0.71699536,0.45229892,0.29662982,0.18726057,0.12548451,0.08154245,12.16666667,0.58478187,0.31371577,0.17775129,0.09060569,0.0487262,0.02626685,177.26666667,1.96481704,1.95548723,1.96454016,1.26598687,1.34352355,0,1.53946651,14.47356555,21.50986092,12.75508229,10.11207085,8.53294701,6.4418532,69.97204577,1.84444444,128.29681083,391.60493827,0.41929575,28440.66666667,115.82643884,12102,9.47530864,0.94114732,7.37979949,67.20041306,0,0,0,0,0,0,0,0,442.68479165,2.37002448,5.95107494,29.23555556,7.0376655,6.11264368,0.1875,0.00753694,0.06718346,0.05138889,0.03367901,0.02114899,0.02462585,0.00851118,0.00873436,0.00898707,92.58071659,31.77552349,0.6,2.01226747,1.875,20.97786549,1,8.48964246,0,0.91183946,0,9.08077751,0,24.6859654,0,14.98599255,0,112.56313583,62.27799038,69.61976519,140.06968288,1,63.83333333,2288.66666667,3.06957675,67.44159925,1,0,1,17858.27160494,5.31355706,392.11111111,22.00986092,14.76224068,13.16333058,10.40074598,8.69961367,6.65592938,5.37527841,55.82583645,15.91745803,6,0.17334966,2.88888889,2.3125,1.51555556,0.93055556,1.03428571,0.34895833,0.28823381,0.260625,2.784E-05,17.54345619,10.03890477,7.64330536,4.89270714,3.31338152,2.07508094,442.68479165,2069.33263305,2082.96720774,2069.48608158,3191.25647273,3010.1227444,28.44882461,0.5715873,0.33143419,0.1821425,0.09535797,4.07386636,255.6477233,419.128821244,30,340.944,59.32,6.67998,181.1846447998,211.0531308839,14,169.6,40.13,1.8295,88.5151357706,225.078978592,17,186.744,53.25,3.03588,99.5187402175,0.9376847727,0.9081951763,0.8235294118,0.7536150235,0.6026259272,14,6,14,6,180,1,1,152,80,66,1040,1,19,8,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,1190,74,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,6,30,30,300,11.06401299,4.4725186,2.73711868,39.96721785,125.4963121,35.57530213,24.54418998,0,3.92805359,4.48400064,0,0,0,0.76536989,0.46569604,0.32028084,0.18838388,0.13573945,0.0856774,5.71428571,0.6367494,0.34728188,0.21203739,0.10916812,0.06112512,0.03520408,42.85714286,3.11986697,3.06614787,3.1215134,2.82490931,2.84503959,0,2.51863127,6.51974451,10.71517847,6.08533605,4.14444529,3.52922572,2.05625769,32.84691465,1.04081633,0,176.60493827,0.54697017,2844.44444444,38.1047619,768,4.22530864,1.04184565,3.5345717,22.72818579,0,17.1500058,0,0,0,0,0,0,216.84507049,2.70618292,3.88222317,7.26530612,3.68543316,3.2967033,0.25,0,0.09356725,0.07894737,0.03901235,0.03156566,0.05387755,0,0,0,43.44859407,18.73158163,0.42857143,1.80471662,1.61538462,8.26565017,1,32.82100915,0,0,0,0,0,0,0,0,0,68.09400818,22.77463466,79.0291241,31.2763002,0.75,30.33333333,254.66666667,1.95919042,26.46190476,1,0,1,2059.27160494,2.1871739,156.11111111,11.21517847,6.80841964,6.49358434,4.43312042,3.69589239,2.27033387,1.79175947,22.67441043,9.07123906,3.5,0,1.77777778,1.5,0.70222222,0.34722222,0.32326531,0,0,0,0.01603751,8.91449162,4.86194635,4.02871043,2.40169873,1.58925311,0.84489783,233.99507628,240.78676471,246.28054404,240.62329792,273.19024686,270.71324653,13.95387991,0.58367347,0.3252821,0.17148796,0.07236661,2.4502344,81.01629379,17,12,18,12,317,1,2,272,132,82,2322,2,22,10,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,2364,92,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,47,43,558,11.34573956,5.26566228,2.91388716,0.91183946,78.51364601,95.91695903,23.95734071,8.48964246,18.91404614,10.79706396,0,0,0,0.71103386,0.46066806,0.30078179,0.20226679,0.13003185,0.08647998,7.76470588,0.53389283,0.28885861,0.15301045,0.08125079,0.04385676,0.023454,65.64705882,2.41984427,2.41837828,2.41915657,1.55255132,1.65104733,0,1.75915593,8.292025,12.08757567,6.91798126,5.6634701,4.29105113,3.3727192,25.29221664,1.21799308,22.37432346,240,0.37139703,7352,50.18253968,1779,6.5,0.86657584,3.51428428,30.75435241,0,0,0,0,0,0,0,0,237.50053777,2.4497006,3.40312673,10.68512111,4.69668218,4.10294118,0.16666667,0.01234568,0.05797101,0.03693182,0.03185185,0.01633987,0.02011662,0.01215278,0.00670824,0.0103125,51.49955023,16.248582,0.70588235,2.02790656,1.9245283,12.01906814,1,24.36217171,0,0.91183946,5.01084028,0,0,0,0,14.98599255,0,44.46912766,39.50335572,0,108.25721039,1,36.5,450.66666667,2.46924078,33.65548341,1,0,1,4302,3.32647492,233,12.08757567,8.292025,6.91798126,5.6634701,4.29105113,3.3727192,3.58351894,28.79720585,6.92679334,3,0.01234568,1.33333333,0.8125,0.57333333,0.27777778,0.28163265,0.13368056,0.05366591,0.04125,0.00245523,9.07617817,5.19945505,3.51924042,2.27502221,1.44727295,0.91470617,237.50053777,406.22619048,406.46601403,406.33753544,627.93823774,590.708133,17.25567642,0.55714286,0.32179533,0.16445592,0.08790491,2.99626716,109.58152798,4,0,0,0,0,0,18,2,30,0,18,8,1,1,-1,1,1,1,0,-8.214,0,86.295,164.568,0,0.0001540502,444.186,64.076,100,1505.084,1896.694,-0.701,-7.29,1.161,-0.777,15.264,6.427,18.486,7.373,-8.658,47.447,766.558,0,0,71.509,4,0,0,0,0.7750758,1361.715,0,-9.888,2.911,1,0,-7.612,1.394,1.338,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4,3
23,90396492,B7,1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,TRAIN,none,2.27,recombinant,GC-MS,1,1,0,FC(F)(F)/C(Cl)=C/[C@H](C1)[C@H]1C(=O)O[C@@H](C#N)c2cc(ccc2)Oc3ccccc3,1,3.3463314241,-9.11997986,3.7837645276,-9.08113861,2.801,1.43,2.733,False,1.231137,1.3554680704,-0.94892,4.262021,-0.643938,0.599557,-0.463846,1.063403,29,15,31,15,1509,3,3,752,359,150,11084,3,41,20,10,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,15,10896,173,0,0,0,0,0,0,9,6,0,0,0,9,30,0,0,14,0,0,0,23,78,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,15,127,122,2596,21.08164672,8.79950643,5.91908396,8.3419342,150.13213092,94.54555309,43.69828128,17.50460451,71.4454023,10.79706396,0,0,0,0.72476887,0.44432925,0.29718579,0.18995185,0.12009614,0.07855858,12.37931034,0.53973812,0.29127786,0.15589191,0.08567322,0.04586005,0.02473021,179.03448276,1.82059909,1.81071583,1.82214874,1.13644336,1.21737688,0,1.4388668,13.77420681,21.01829709,13.07617494,9.68754427,7.08567251,5.57765938,83.35912257,2.14268728,132.88543695,513.60493827,0.49532772,40596,107.51178127,12527,12.97530864,0.87383358,6.39683055,65.07573272,0,0,0,0,0,0,0,0,396.46497026,5.8958506,5.2073084,31.62663496,7.43742368,6.39408867,0.24193548,0.00742091,0.08401084,0.04590108,0.03711712,0.02536111,0.02154573,0.01002263,0.01141014,0.01060268,90.63456417,53.9722786,0.51724138,1.98474708,1.82198953,19.8792532,1,8.48964246,5.04564921,0.91183946,0,9.08077751,2.14728023,24.6859654,0,67.51734871,0,83.00884912,46.13589931,32.56788227,116.87383659,1,66.33333333,2294,3.08178186,63.40299455,1,0,1,21145.82716049,5.90639717,441.11111111,21.51829709,14.06288195,13.42463665,10.23840811,7.23704723,5.71316813,4.68213123,52.85151932,17.52465928,7.5,0.19294358,3.44444444,1.88194444,1.37333333,1.01444444,0.77564626,0.33074688,0.31948381,0.296875,4.823E-05,15.65240559,9.02961365,6.85924395,4.36933441,2.70574319,1.75584503,396.46497026,2037.98564426,2052.74833779,2035.27747061,3297.71980505,3068.26715497,27.97689223,0.58830049,0.32050692,0.15174468,0.08221291,4.07285627,239.11539973,421.06925568,29,319.072,59.32,5.90788,169.6586068456,212.014523402,13,147.664,37.3,2.3921,76.9890978164,240.07115356,18,190.936,53.25,3.03588,101.0103809758,0.8831320226,0.773369087,0.7222222222,0.7004694836,0.7879428699,13,3,13,3,142,2,1,143,76,66,898,1,15,10,6,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,1052,75,0,0,0,0,0,0,9,6,0,0,0,0,0,0,0,0,0,0,0,12,42,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,3,30,23,266,10.5477408,3.31540659,3.01387921,7.43009474,71.61848491,14.50112331,45.10983081,0,52.53135616,0,0,0,0,0.7864319,0.44772198,0.32032143,0.19645195,0.11714216,0.07445829,5.84615385,0.54326202,0.29785676,0.16319256,0.09961968,0.05767392,0.03268889,40.92307692,2.7808825,2.71786905,2.78309835,1.96160478,2.10176382,0,2.28507826,5.82038577,10.22361464,6.4064287,3.73258698,1.99141667,1.2657909,39.51747026,0.95857988,0,287.60493827,0.73592978,5280.44444444,33.02380952,719,7.47530864,0.89357028,2.6900038,20.85134268,0,0,0,0,0,0,0,0,191.19088993,5.81230269,3.81779337,6.85207101,3.87629217,3.41025641,0.38461538,0,0.1372549,0.0712963,0.056,0.05177778,0.03498542,0,0,0,41.50244164,35.76537793,0.23076923,1.73552612,1.51456311,7.16703788,1,15.34720967,5.04564921,0,5.01084028,9.08077751,2.14728023,15.67100335,0,52.53135616,0,38.53972146,6.63254359,32.56788227,8.6166262,0.75,32.83333333,251.33333333,1.92202314,23.38095238,1,0,1,2690.27160494,3.20984601,201.11111111,10.72361464,6.10906091,6.75489041,4.28345082,2.14279139,1.40129965,1.09861229,20.25856009,9.45745941,5,0,2.33333333,1.06944444,0.56,0.51777778,0.24489796,0,0,0,0.02777778,7.06240631,3.87213788,3.2638511,1.89277397,0.9804566,0.55571118,191.19088993,215.80882353,221.54732041,215.70294006,331.60370416,304.47343242,13.22413028,0.62188645,0.29959193,0.10090268,0.04807911,2.39291338,71.26700031,17,12,18,12,317,1,2,272,132,82,2322,2,22,10,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,2364,92,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,47,43,558,11.34573956,5.26566228,2.91388716,0.91183946,78.51364601,95.91695903,23.95734071,8.48964246,18.91404614,10.79706396,0,0,0,0.71103386,0.46066806,0.30078179,0.20226679,0.13003185,0.08647998,7.76470588,0.53389283,0.28885861,0.15301045,0.08125079,0.04385676,0.023454,65.64705882,2.41984427,2.41837828,2.41915657,1.55255132,1.65104733,0,1.75915593,8.292025,12.08757567,6.91798126,5.6634701,4.29105113,3.3727192,25.29221664,1.21799308,22.37432346,240,0.37139703,7352,50.18253968,1779,6.5,0.86657584,3.51428428,30.75435241,0,0,0,0,0,0,0,0,237.50053777,2.4497006,3.40312673,10.68512111,4.69668218,4.10294118,0.16666667,0.01234568,0.05797101,0.03693182,0.03185185,0.01633987,0.02011662,0.01215278,0.00670824,0.0103125,51.49955023,16.248582,0.70588235,2.02790656,1.9245283,12.01906814,1,24.36217171,0,0.91183946,5.01084028,0,0,0,0,14.98599255,0,44.46912766,39.50335572,0,108.25721039,1,36.5,450.66666667,2.46924078,33.65548341,1,0,1,4302,3.32647492,233,12.08757567,8.292025,6.91798126,5.6634701,4.29105113,3.3727192,3.58351894,28.79720585,6.92679334,3,0.01234568,1.33333333,0.8125,0.57333333,0.27777778,0.28163265,0.13368056,0.05366591,0.04125,0.00245523,9.07617817,5.19945505,3.51924042,2.27502221,1.44727295,0.91470617,237.50053777,406.22619048,406.46601403,406.33753544,627.93823774,590.708133,17.25567642,0.55714286,0.32179533,0.16445592,0.08790491,2.99626716,109.58152798,4,0,0,0,0,3,12,2,29,3,15,7,2,1,0,1,1,1,0,-7.7,0,109.055,111.976,0,0.0003097506,306.036,65.645,100,915.657,2806.87,-0.593,-5.963,0.76,-1.779,12.21,5.391,17.051,6.607,-7.355,40.65,672.236,0,88.104,145.169,4,0,0,0,0.8163532,1208.794,0,-9.92,2.801,0,0,-7.762,1.257,1.196,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4,2
24,101246216,"(R,R)-A4",1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,TRAIN,none,47.76,recombinant,GC-MS,1,1,0,COc(cc1)cc(c12)ccc(c2)[C@H](C#N)OC(=O)[C@H](C(C)C)c3ccc(Cl)cc3,1,3.5231864839,-10.1032858,4.52782122,-8.86401367,2.912,1.476,2.78,False,1.233683,1.354712475,-1.129534,3.897662,-0.627119,0.583472,-0.482958,1.06643,29,16,31,17,1371,2,3,733,349,148,10175,2,47,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,10009,173,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,17,0,0,0,29,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,18,117,132,2382,21.01830776,9.19776377,4.83424215,35.915956,204.97864467,88.93825531,43.69828128,18.02992409,28.49420191,9.88253262,0,0,0,0.72296175,0.44910497,0.2884477,0.18280075,0.11951418,0.07616636,12.03448276,0.59694501,0.31409825,0.17740045,0.09155666,0.04901402,0.0263789,164.27586207,2.00136855,1.99150872,2.00124755,1.41444697,1.48440491,0,1.56551163,13.92225395,20.96589085,12.40325092,10.23684177,8.48550662,6.62647324,66.96067641,1.76218787,112.45085986,381.60493827,0.47698346,25323.55555556,111.91411505,10508,8.97530864,0.94229476,6.66625619,63.99755817,0,0,0,0,0,0,0,0,429.93779588,2.31708159,5.93694826,26.94411415,6.77469938,5.86699507,0.20967742,0.00573588,0.08268734,0.04787234,0.04375309,0.02659214,0.02560687,0.01210586,0.01107752,0.011875,89.57170551,30.6098685,0.55172414,1.99282449,1.83157895,19.99703623,0.66666667,9.01496204,0,0.91183946,0,9.08077751,0,24.6859654,0,14.98599255,0,94.77548477,59.03626702,81.80666967,135.63983746,1,61.83333333,1941.23809524,3.02972065,65.93975387,1.5,0.125,1.125,15981.82716049,4.7863941,378.11111111,21.46589085,14.21092909,12.81149921,10.52551691,8.65217329,6.84054942,5.34710753,54.56948563,17.232128,6.5,0.13192531,3.55555556,2.25,1.96888889,1.09027778,0.97306122,0.44791667,0.33232552,0.320625,4.547E-05,17.31140539,9.73704585,7.62821931,5.12717287,3.47999577,2.29496397,429.93779588,1850.81897759,1863.63836037,1850.80482851,2610.19011416,2489.4235262,27.50989094,0.57898194,0.34596672,0.18589532,0.09975485,3.9189323,249.16286174,407.128821244,29,330.224,59.32,6.04948,175.1741572399,209.090304716,14,169.848,37.3,3.1642,88.5151357706,227.07115356,17,179.896,53.25,2.40538,94.9998934159,0.9208140331,0.9441455063,0.8235294118,0.7004694836,1.3154678263,14,6,14,6,180,1,1,152,80,66,1040,1,19,8,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,1190,74,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,6,30,30,300,11.2189441,4.58039202,2.81725451,22.81721205,125.4963121,35.57530213,45.10983081,0,3.92805359,4.48400064,0,0,0,0.76536989,0.46569604,0.32028084,0.18838388,0.13573945,0.0856774,5.71428571,0.63953264,0.3486735,0.21304803,0.10971896,0.06187445,0.0353603,42.85714286,3.11986697,3.06614787,3.0997524,2.82490931,2.84503959,0,2.51863127,6.51974451,10.71517847,6.08533605,4.14444529,3.52922572,2.05625769,31.68673196,1.04081633,0,165.60493827,0.54697017,2710,38.1047619,768,3.97530864,1.0460205,3.67051157,22.72818579,0,0,0,0,0,0,0,0,237.41071132,2.45618292,3.99333428,7.26530612,3.68543316,3.2967033,0.25,0,0.09356725,0.07894737,0.03901235,0.03156566,0.05387755,0,0,0,43.44859407,17.28743197,0.42857143,1.80471662,1.61538462,8.26565017,1,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,68.09400818,22.77463466,69.61976519,31.81247249,0.75,30.33333333,254.66666667,1.95919042,26.46190476,1,0,1,1998.27160494,2.1871739,152.11111111,11.21517847,6.80841964,6.49358434,4.43312042,3.69589239,2.27033387,1.79175947,22.67441043,9.07123906,3.5,0,1.77777778,1.5,0.70222222,0.34722222,0.32326531,0,0,0,0.01603751,8.95345692,4.881429,4.04791251,2.4138171,1.60873576,0.84864727,237.41071132,240.78676471,246.28054404,242.78841777,273.19024686,270.71324653,13.95387991,0.58367347,0.3252821,0.17148796,0.07236661,2.4502344,81.01629379,16,10,17,11,224,1,2,241,118,80,1799,1,24,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,1884,93,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,42,40,448,10.62858881,4.31869818,2.06457434,13.09874395,79.48233257,69.23548244,23.95734071,9.01496204,24.56614832,5.39853198,0,0,0,0.72147535,0.45533608,0.28548478,0.19294137,0.11787808,0.07544326,7.375,0.55275796,0.28809389,0.15235454,0.0836496,0.0448302,0.02414036,56,2.61246499,2.61185426,2.61219469,2.17826836,2.24002907,0,1.87303468,7.7407134,11.5436056,6.56614989,5.78824102,4.24361075,3.54583331,23.39640075,1.421875,17.01601697,230,0.4856041,5966,47.25714286,1332,6,0.86428167,2.8688542,27.81156393,0,0,0,0,0,0,0,0,224.753542,2.39675771,3.40368969,10.5,4.29728597,3.73333333,0.20588235,0,0.08695652,0.03125,0.05703704,0.03125,0.02220408,0.02690972,0.01744772,0.00666667,48.49053915,15.29112825,0.625,1.9934961,1.84615385,11.03823889,0.5,24.88749129,0,0.91183946,5.01084028,0,0,0,0,14.98599255,0,26.68147659,36.26163236,12.18690449,103.82736497,1,34.5,323.14285714,2.53063906,32.28643579,2,0.2,1.2,3508,2.25625654,219,11.5436056,7.7407134,6.56614989,5.78824102,4.24361075,3.54583331,3.55534806,27.61143046,8.16111873,3.5,0,2,0.75,1.02666667,0.4375,0.22204082,0.16145833,0.06979088,0.02,0.00400938,8.84412737,4.89759614,3.50415438,2.50948795,1.61388721,1.13459711,224.753542,323.44047619,323.53794625,323.48353992,409.12061513,394.63646174,16.03915739,0.56964286,0.34753312,0.17067981,0.09689633,2.79608746,104.97586211,4,0,0,0,0,0,16,3,29,0,16,7,1,1,0,1,1,1,0,-7.723,0,86.582,251.328,0,0.0001491213,328.72,64.635,100,1495.68,1883.991,-0.615,-6.546,1.006,-1.285,13.97,5.873,17.811,6.988,-8.152,45.178,738.144,0,0,71.513,4.25,0,0,0,0.7870008,1316.517,0,-10.44,2.912,0,0,-7.475,1.308,1.287,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,3
25,101246213,"(S,S)-A4",0,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,TRAIN,none,100,recombinant,GC-MS,0,0,0,COc(cc1)cc(c12)ccc(c2)[C@@H](C#N)OC(=O)[C@@H](C(C)C)c3ccc(Cl)cc3,1,3.5646214385,-9.85512638,5.7621790149,-9.2285223,2.912,1.476,2.78,False,1.233396,1.3558128521,-1.076672,3.881252,-0.63421,0.584492,-0.486698,1.07119,29,16,31,17,1371,2,3,733,349,148,10175,2,47,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,10009,173,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,17,0,0,0,29,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,18,117,132,2382,21.01830776,9.19776377,4.83424215,35.915956,204.97864467,88.93825531,43.69828128,18.02992409,28.49420191,9.88253262,0,0,0,0.72296175,0.44910497,0.2884477,0.18280075,0.11951418,0.07616636,12.03448276,0.59694501,0.31409825,0.17740045,0.09155666,0.04901402,0.0263789,164.27586207,2.00136855,1.99150872,2.00124755,1.41444697,1.48440491,0,1.56551163,13.92225395,20.96589085,12.40325092,10.23684177,8.48550662,6.62647324,66.96067641,1.76218787,112.45085986,381.60493827,0.47698346,25323.55555556,111.91411505,10508,8.97530864,0.94229476,6.66625619,63.99755817,0,0,0,0,0,0,0,0,429.93779588,2.31708159,5.93694826,26.94411415,6.77469938,5.86699507,0.20967742,0.00573588,0.08268734,0.04787234,0.04375309,0.02659214,0.02560687,0.01210586,0.01107752,0.011875,89.57170551,30.6098685,0.55172414,1.99282449,1.83157895,19.99703623,0.66666667,9.01496204,0,0.91183946,0,9.08077751,0,24.6859654,0,14.98599255,0,94.77548477,59.03626702,81.80666967,135.63983746,1,61.83333333,1941.23809524,3.02972065,65.93975387,1.5,0.125,1.125,15981.82716049,4.7863941,378.11111111,21.46589085,14.21092909,12.81149921,10.52551691,8.65217329,6.84054942,5.34710753,54.56948563,17.232128,6.5,0.13192531,3.55555556,2.25,1.96888889,1.09027778,0.97306122,0.44791667,0.33232552,0.320625,4.547E-05,17.31140539,9.73704585,7.62821931,5.12717287,3.47999577,2.29496397,429.93779588,1850.81897759,1863.63836037,1850.80482851,2610.19011416,2489.4235262,27.50989094,0.57898194,0.34596672,0.18589532,0.09975485,3.9189323,249.16286174,407.128821244,29,329.568,59.32,6.04948,175.1741572399,209.090304716,14,169.472,37.3,3.1642,88.5151357706,227.07115356,17,179.848,53.25,2.40538,94.9998934159,0.9208140331,0.9423068369,0.8235294118,0.7004694836,1.3154678263,14,6,14,6,180,1,1,152,80,66,1040,1,19,8,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,1190,74,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,6,30,30,300,11.2189441,4.58039202,2.81725451,22.81721205,125.4963121,35.57530213,45.10983081,0,3.92805359,4.48400064,0,0,0,0.76536989,0.46569604,0.32028084,0.18838388,0.13573945,0.0856774,5.71428571,0.63953264,0.3486735,0.21304803,0.10971896,0.06187445,0.0353603,42.85714286,3.11986697,3.06614787,3.0997524,2.82490931,2.84503959,0,2.51863127,6.51974451,10.71517847,6.08533605,4.14444529,3.52922572,2.05625769,31.68673196,1.04081633,0,165.60493827,0.54697017,2710,38.1047619,768,3.97530864,1.0460205,3.67051157,22.72818579,0,0,0,0,0,0,0,0,237.41071132,2.45618292,3.99333428,7.26530612,3.68543316,3.2967033,0.25,0,0.09356725,0.07894737,0.03901235,0.03156566,0.05387755,0,0,0,43.44859407,17.28743197,0.42857143,1.80471662,1.61538462,8.26565017,1,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,68.09400818,22.77463466,69.61976519,31.81247249,0.75,30.33333333,254.66666667,1.95919042,26.46190476,1,0,1,1998.27160494,2.1871739,152.11111111,11.21517847,6.80841964,6.49358434,4.43312042,3.69589239,2.27033387,1.79175947,22.67441043,9.07123906,3.5,0,1.77777778,1.5,0.70222222,0.34722222,0.32326531,0,0,0,0.01603751,8.95345692,4.881429,4.04791251,2.4138171,1.60873576,0.84864727,237.41071132,240.78676471,246.28054404,242.78841777,273.19024686,270.71324653,13.95387991,0.58367347,0.3252821,0.17148796,0.07236661,2.4502344,81.01629379,16,10,17,11,224,1,2,241,118,80,1799,1,24,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,1884,93,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,42,40,448,10.62858881,4.31869818,2.06457434,13.09874395,79.48233257,69.23548244,23.95734071,9.01496204,24.56614832,5.39853198,0,0,0,0.72147535,0.45533608,0.28548478,0.19294137,0.11787808,0.07544326,7.375,0.55275796,0.28809389,0.15235454,0.0836496,0.0448302,0.02414036,56,2.61246499,2.61185426,2.61219469,2.17826836,2.24002907,0,1.87303468,7.7407134,11.5436056,6.56614989,5.78824102,4.24361075,3.54583331,23.39640075,1.421875,17.01601697,230,0.4856041,5966,47.25714286,1332,6,0.86428167,2.8688542,27.81156393,0,0,0,0,0,0,0,0,224.753542,2.39675771,3.40368969,10.5,4.29728597,3.73333333,0.20588235,0,0.08695652,0.03125,0.05703704,0.03125,0.02220408,0.02690972,0.01744772,0.00666667,48.49053915,15.29112825,0.625,1.9934961,1.84615385,11.03823889,0.5,24.88749129,0,0.91183946,5.01084028,0,0,0,0,14.98599255,0,26.68147659,36.26163236,12.18690449,103.82736497,1,34.5,323.14285714,2.53063906,32.28643579,2,0.2,1.2,3508,2.25625654,219,11.5436056,7.7407134,6.56614989,5.78824102,4.24361075,3.54583331,3.55534806,27.61143046,8.16111873,3.5,0,2,0.75,1.02666667,0.4375,0.22204082,0.16145833,0.06979088,0.02,0.00400938,8.84412737,4.89759614,3.50415438,2.50948795,1.61388721,1.13459711,224.753542,323.44047619,323.53794625,323.48353992,409.12061513,394.63646174,16.03915739,0.56964286,0.34753312,0.17067981,0.09689633,2.79608746,104.97586211,4,0,0,0,0,0,16,3,29,0,16,7,1,1,0,1,1,1,0,-7.723,0,84.929,259.508,0,0.0001865035,316.394,64.861,100,1550.674,1958.777,-0.588,-6.424,0.989,-1.298,13.802,5.832,17.693,6.879,-8.042,44.827,732.336,0,0,71.505,4.25,0,0,0,0.7909015,1310.695,0,-9.29,2.912,1,1,-7.245,1.33,1.291,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,3
26,101246212,"(S,R)-A4",1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,TRAIN,none,71.72,recombinant,GC-MS,0,0,0,COc(cc1)cc(c12)ccc(c2)[C@H](C#N)OC(=O)[C@@H](C(C)C)c3ccc(Cl)cc3,1,3.300343467,-9.91764545,4.8372915976,-9.71801662,2.912,1.476,2.78,False,1.233492,1.3553452328,-1.13177,3.896361,-0.628588,0.584605,-0.484259,1.068864,29,16,31,17,1371,2,3,733,349,148,10175,2,47,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,10009,173,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,17,0,0,0,29,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,18,117,132,2382,21.01830776,9.19776377,4.83424215,35.915956,204.97864467,88.93825531,43.69828128,18.02992409,28.49420191,9.88253262,0,0,0,0.72296175,0.44910497,0.2884477,0.18280075,0.11951418,0.07616636,12.03448276,0.59694501,0.31409825,0.17740045,0.09155666,0.04901402,0.0263789,164.27586207,2.00136855,1.99150872,2.00124755,1.41444697,1.48440491,0,1.56551163,13.92225395,20.96589085,12.40325092,10.23684177,8.48550662,6.62647324,66.96067641,1.76218787,112.45085986,381.60493827,0.47698346,25323.55555556,111.91411505,10508,8.97530864,0.94229476,6.66625619,63.99755817,0,0,0,0,0,0,0,0,429.93779588,2.31708159,5.93694826,26.94411415,6.77469938,5.86699507,0.20967742,0.00573588,0.08268734,0.04787234,0.04375309,0.02659214,0.02560687,0.01210586,0.01107752,0.011875,89.57170551,30.6098685,0.55172414,1.99282449,1.83157895,19.99703623,0.66666667,9.01496204,0,0.91183946,0,9.08077751,0,24.6859654,0,14.98599255,0,94.77548477,59.03626702,81.80666967,135.63983746,1,61.83333333,1941.23809524,3.02972065,65.93975387,1.5,0.125,1.125,15981.82716049,4.7863941,378.11111111,21.46589085,14.21092909,12.81149921,10.52551691,8.65217329,6.84054942,5.34710753,54.56948563,17.232128,6.5,0.13192531,3.55555556,2.25,1.96888889,1.09027778,0.97306122,0.44791667,0.33232552,0.320625,4.547E-05,17.31140539,9.73704585,7.62821931,5.12717287,3.47999577,2.29496397,429.93779588,1850.81897759,1863.63836037,1850.80482851,2610.19011416,2489.4235262,27.50989094,0.57898194,0.34596672,0.18589532,0.09975485,3.9189323,249.16286174,407.128821244,29,330.224,59.32,6.04948,175.1741572399,209.090304716,14,169.848,37.3,3.1642,88.5151357706,227.07115356,17,179.896,53.25,2.40538,94.9998934159,0.9208140331,0.9441455063,0.8235294118,0.7004694836,1.3154678263,14,6,14,6,180,1,1,152,80,66,1040,1,19,8,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,1190,74,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,14,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,6,30,30,300,11.2189441,4.58039202,2.81725451,22.81721205,125.4963121,35.57530213,45.10983081,0,3.92805359,4.48400064,0,0,0,0.76536989,0.46569604,0.32028084,0.18838388,0.13573945,0.0856774,5.71428571,0.63953264,0.3486735,0.21304803,0.10971896,0.06187445,0.0353603,42.85714286,3.11986697,3.06614787,3.0997524,2.82490931,2.84503959,0,2.51863127,6.51974451,10.71517847,6.08533605,4.14444529,3.52922572,2.05625769,31.68673196,1.04081633,0,165.60493827,0.54697017,2710,38.1047619,768,3.97530864,1.0460205,3.67051157,22.72818579,0,0,0,0,0,0,0,0,237.41071132,2.45618292,3.99333428,7.26530612,3.68543316,3.2967033,0.25,0,0.09356725,0.07894737,0.03901235,0.03156566,0.05387755,0,0,0,43.44859407,17.28743197,0.42857143,1.80471662,1.61538462,8.26565017,1,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,68.09400818,22.77463466,69.61976519,31.81247249,0.75,30.33333333,254.66666667,1.95919042,26.46190476,1,0,1,1998.27160494,2.1871739,152.11111111,11.21517847,6.80841964,6.49358434,4.43312042,3.69589239,2.27033387,1.79175947,22.67441043,9.07123906,3.5,0,1.77777778,1.5,0.70222222,0.34722222,0.32326531,0,0,0,0.01603751,8.95345692,4.881429,4.04791251,2.4138171,1.60873576,0.84864727,237.41071132,240.78676471,246.28054404,242.78841777,273.19024686,270.71324653,13.95387991,0.58367347,0.3252821,0.17148796,0.07236661,2.4502344,81.01629379,16,10,17,11,224,1,2,241,118,80,1799,1,24,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,1884,93,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,42,40,448,10.62858881,4.31869818,2.06457434,13.09874395,79.48233257,69.23548244,23.95734071,9.01496204,24.56614832,5.39853198,0,0,0,0.72147535,0.45533608,0.28548478,0.19294137,0.11787808,0.07544326,7.375,0.55275796,0.28809389,0.15235454,0.0836496,0.0448302,0.02414036,56,2.61246499,2.61185426,2.61219469,2.17826836,2.24002907,0,1.87303468,7.7407134,11.5436056,6.56614989,5.78824102,4.24361075,3.54583331,23.39640075,1.421875,17.01601697,230,0.4856041,5966,47.25714286,1332,6,0.86428167,2.8688542,27.81156393,0,0,0,0,0,0,0,0,224.753542,2.39675771,3.40368969,10.5,4.29728597,3.73333333,0.20588235,0,0.08695652,0.03125,0.05703704,0.03125,0.02220408,0.02690972,0.01744772,0.00666667,48.49053915,15.29112825,0.625,1.9934961,1.84615385,11.03823889,0.5,24.88749129,0,0.91183946,5.01084028,0,0,0,0,14.98599255,0,26.68147659,36.26163236,12.18690449,103.82736497,1,34.5,323.14285714,2.53063906,32.28643579,2,0.2,1.2,3508,2.25625654,219,11.5436056,7.7407134,6.56614989,5.78824102,4.24361075,3.54583331,3.55534806,27.61143046,8.16111873,3.5,0,2,0.75,1.02666667,0.4375,0.22204082,0.16145833,0.06979088,0.02,0.00400938,8.84412737,4.89759614,3.50415438,2.50948795,1.613887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27,366,4-Methylumbelliferyl acetate,1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,TRAIN,none,30,Microsome,LC-UV,0,1,1,CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C,1,3.58,-7.43916559,14.36,-6.50554705,1.251,1.302,2.576,False,1.2330216868,1.3604489333,-1.204078,4.236064,-0.609777,0.612978,-0.47262,1.085598,16,10,17,11,232,0,2,213,104,82,1747,1,23,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,1836,94,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,12,40,36,436,10.59090466,3.91387364,2.20400251,20.69935204,80.1281236,43.21681475,40.42278421,15.66528823,6.75410468,5.39853198,5.0612696,0,0,0.73167139,0.44462063,0.30360089,0.17809455,0.12071959,0.07265749,6.5,0.55889964,0.28177229,0.14583572,0.07532428,0.0393512,0.01948966,54.5,2.92508399,2.92296439,2.9240626,1.83481856,1.95023641,0,1.91998303,7.55855065,11.7067423,7.28642143,5.16474186,4.70806417,3.4149021,24.56677751,1.125,16.83246665,278,0.54272805,6411,47.68333333,1244,7,0.84531688,2.59071641,27.6409578,0,0,0,0,0,0,0,0,217.3462691,2.07872685,4.16334593,9.625,4.13521463,3.63333333,0.26470588,0,0.06481481,0.0625,0.05088889,0.03952991,0.02620408,0.02728175,0.00680272,0,48.13899759,21.70164588,0.625,1.95797309,1.77777778,10.75055682,0.5,7.17564577,5.0612696,0,0,9.08077751,7.64151263,24.16064582,15.67100335,0,0,0,32.06538067,79.81520158,36.67483217,1,36,319.65714286,2.18003653,32.59285714,2,0.2,1.2,3640,2.31572413,265,11.7067423,7.55855065,7.28642143,5.16474186,4.70806417,3.4149021,3.55534806,27.83994048,9.20668015,4.5,0,1.55555556,1.4375,1.01777778,0.51388889,0.26204082,0.19097222,0.04081633,0,0.00462963,8.94239424,4.79012901,3.50005736,2.18440426,1.53469668,0.91601391,217.3462691,288.16666667,288.38642583,288.27252064,478.36076475,447.29963459,15.90767117,0.58623512,0.3131026,0.17727617,0.09591997,2.75249249,106.28436673,218.0579088,16,172.4,56.51,2.02672,91.449300248,59.0138529159,4,49.192,40.13,-1.2438,24.0599489945,176.047344116,13,139.408,50.44,1.80702,74.2385824419,0.3352158092,0.3528635372,0.3076923077,0.7955987312,-0.6883155693,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.48051948,0.88366084,0,27.49968182,24.4259117,0,24.54418998,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.57912415,0.30274943,0.16386054,0,0,0,4.5,3.22290821,3.21999329,3.22150347,1.73609071,1.87994098,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.30048044,0.375,-2.24889726,89,0.5,148,4.5,12,2.75,0.90824829,0.76889969,2.57403127,0.81127812,17.1500058,0,0,0,0,0,0,59.3197777,2.75,1.88888889,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,7.55555556,0,1.31607401,1.2,1.09861229,0,32.82100915,0,0,0,0,0,0,0,0,0,0,10.34967602,33.29909832,0,1,10,9,0.81127812,4,0,0,0,166,1,52,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.31649658,0.90824829,0.49158162,0,0,0,76.46978349,6.625,6.6302682,6.6275376,11.680798,10.83587089,2.89383797,0.5,0,0,0,1.22474487,7.34846923,13,10,14,11,114,0,2,134,65,68,936,1,19,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,992,79,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,12,26,21,226,8.02161991,2.71568393,1.34103706,10.34967602,55.7022119,43.21681475,36.02905331,7.17564577,6.75410468,5.39853198,5.0612696,0,0,0.72479117,0.44033599,0.29480093,0.18054362,0.12014576,0.07327145,5,0.54408548,0.27866881,0.14644551,0.07739771,0.03980621,0.01975671,34.76923077,3.18244284,3.18087485,3.18168734,2.39101593,2.48202423,0,2.0196565,6.1647038,9.42228525,5.89601863,4.51359059,3.96481012,2.93085795,17.56542018,0.76923077,9.71793525,214,0.52301587,3329,35.9,517,5.5,0.83600644,1.67570648,19.94947715,0,0,0,0,0,0,0,0,169.68730801,2.05962963,3.96726379,4.98224852,3.21853606,2.8974359,0.25,0,0.07777778,0.0625,0.06412698,0.04861111,0.02,0,0,0,38.95941991,17.0499641,0.76923077,1.9919982,1.81395349,8.95879735,0.5,22.52285544,5.0612696,0,5.01084028,0,7.64151263,0,15.67100335,0,0,0,32.06538067,45.03961385,36.67483217,1,29,150.97142857,1.82624526,25.89047619,2,0.2,1.2,1963,1.2896207,209,9.42228525,6.1647038,5.89601863,4.51359059,3.96481012,2.93085795,3.55534806,22.37722222,6.56685349,3.5,0,1.55555556,1.1875,0.89777778,0.34027778,0.08,0,0,0,0.01134023,7.07311125,3.90136337,2.9289103,1.93494277,1.31360479,0.79026828,169.68730801,144.54166667,144.61466886,144.57683049,198.67373234,190.18422655,12.69721726,0.59203297,0.33447882,0.18508849,0.10195751,2.44516161,80.82987605,4,0,0,0,0,0,10,1,16,0,10,1,2,0,0,3,0,0,0,-1.987,0,116.789,180.42,0,2.6395584727,147.331,78.914,84.242,773.374,374.725,-0.506,-4.205,-0.656,-3.057,6.773,0.956,11.034,7.29,-1.86,23.639,444.54,0,0,0,5,0,0,0,0.8782421,725.337,0,-6.289,2.445,0,0,-5.264,1.053,1.045,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0
28,520352,6-Monoacetylmorphine,1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,TRAIN,none,100,Microsome,LC-UV,0,1,0,CC(=O)O[C@H]1/C=C\[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3C)c45,1,2.9097850436,-8.66500568,10.3746141615,-8.06970692,2.49,1.328,2.663,False,1.231685,1.3530488535,-3.815504,3.849796,-0.550194,0.617806,-0.498988,1.116794,24,18,28,22,676,6,5,377,168,146,5214,1,53,28,12,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,7,15,4918,188,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,0,0,0,0,0,0,27,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,29,62,70,1082,14.79254508,4.76581597,1.74240207,45.51317189,161.54782928,32.72008798,54.37261457,18.02992409,7.85610718,10.79706396,0,0,0,0.69322766,0.41141825,0.25439795,0.14667441,0.08742281,0.05441425,7,0.57967004,0.31141671,0.17041015,0.09405534,0.05097945,0.02872672,90.16666667,1.86910156,1.86805399,1.86871401,1.34914678,1.41513223,0,1.58215897,11.51971107,16.63746372,11.44790761,10.26720852,9.70393193,9.19600759,42.58832014,1,90.49904255,331,0.5090131,12646,97.72460317,3176,6.75,0.93425013,2.93743948,46.70248712,0,-3.98444912,0,0,0,0,0,0,334.82124807,1.96350605,4.56071583,15.26388889,4.3696914,3.92028986,0.21428571,0,0.09382716,0.05267296,0.0517756,0.02972934,0.02623734,0.0243587,0.01612628,0,72.56542604,28.62008666,0.75,2.17156385,1.9862069,18.61074187,0.2,29.39268463,15.80524434,0,5.01084028,9.08077751,9.26278376,15.67100335,0,0,0,27.80477373,16.74993271,83.71308645,118.34567219,0.8,52.5,675.90278077,2.17353321,61.91111111,5,0.77777778,1.61111111,7778,1.66784942,348,16.63746372,11.51971107,11.44790761,10.26720852,9.70393193,9.19600759,8.4422541,51.25844419,12.02166812,6,0,4.22222222,2.79166667,2.64055556,1.15944444,0.78712018,0.38973923,0.19351537,0,9.093E-05,13.91208096,8.71966789,7.66845664,6.58387388,5.65871903,4.85481509,330.83679895,905.99404762,906.58076172,906.20887116,1327.13707398,1254.35751758,21.95582301,0.61024531,0.37229898,0.22555162,0.14408369,3.33777504,239.26409108,328.1543346041,24,256.024,60.2,0.3518,140.4054029418,47.026214748,4,49.12,37.3,0.0909,24.0599489945,286.1437699201,22,226.672,54.13,-0.219,124.686325894,0.1643447095,0.2167007835,0.1818181818,0.68908184,-0.4150684932,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.63636364,1.01567398,0,10.34967602,24.4259117,0,45.10983081,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.58886547,0.30924365,0.17300601,0,0,0,4.5,3.22290821,3.21999329,1.38974437,1.73609071,1.87994098,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.14709175,0.375,-2.24889726,78,0.5,130,4.5,12,2.5,0.92773094,0.92333998,2.57403127,0.81127812,0,0,0,0,0,0,0,79.88541853,2.5,2,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,6.83333333,0,1.31607401,1.2,1.09861229,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,0,0,34.77558772,0,1,10,9,0.81127812,4,0,0,0,150,1,48,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.35546189,0.92773094,0.51901804,0,0,0,79.88541853,6.625,6.6302682,14.76001669,11.680798,10.83587089,2.89383797,0.5,0,0,0,1.22474487,7.34846923,21,18,25,22,416,6,5,289,126,132,3631,1,49,27,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,7,15,3359,173,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,29,48,44,712,12.3592271,3.76263238,1.26457706,35.16349588,137.12191758,48.59261722,34.63167399,9.01496204,7.85610718,10.79706396,0,0,0,0.68347651,0.40503457,0.24476982,0.14690086,0.08649879,0.05426116,6,0.57346657,0.31335665,0.1728049,0.09547156,0.05177469,0.02932486,67.80952381,1.92808708,1.9272426,1.92783635,1.5589565,1.61226866,0,1.65196206,10.12586422,14.35300667,10.03556273,9.69545669,8.99587389,8.57326292,35.24935241,0.66666667,60.33617135,267,0.49934968,7950,82.18690476,1815,5.25,0.94006995,2.21443943,38.31710173,0,-3.98444912,0,0,0,0,0,0,287.16228698,1.91846655,4.44749575,9.8185941,3.7276317,3.39047619,0.2,0,0.10298103,0.05442177,0.05546717,0.03123563,0.02630889,0.02893519,0,0,63.38584836,23.57259637,0.85714286,2.22755356,2.04878049,16.8189824,0.2,36.25025184,15.80524434,0,10.02168056,0,9.26278376,0,0,0,0,27.80477373,16.74993271,48.93749873,118.34567219,1,45.5,398.41258892,1.93594557,54.15873016,5,0.77777778,1.61111111,5063,0.89227875,293,14.35300667,10.12586422,10.03556273,9.69545669,8.99587389,8.57326292,8.4422541,45.18129393,9.17876617,5,0,4.22222222,2.66666667,2.44055556,0.90583333,0.47356009,0.08680556,0,0,0.00022274,12.04279798,7.83391623,7.08500075,6.30112306,5.38456791,4.63332779,283.17783785,605.7797619,606.09627589,605.87220663,783.33682461,751.59596235,19.21969788,0.61862503,0.39808072,0.2378545,0.14886768,3.10061965,204.21442098,5,0,0,0,1,0,18,5,24,8,18,2,1,0,1,3,0,0,0.010126,-3.193,0,91.774,308.893,0,0.017369192,142.491,71.256,82.277,333.045,166.768,0.061,-4.792,0.195,-4.58,9.438,1.739,15.873,9.061,-2.547,33.607,543.158,0,0,0,5.5,0,0,1,0.8853838,991.606,0,-8.19,2.49,1,1,-6.352,1.144,1.096,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0
29,5462328,Heroin,1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,TRAIN,none,4.5,Microsome,LC-UV,0,1,1,CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C,1,3.49,-8.25207233,15.57,-6.68692303,1.277,1.328,2.656,False,1.2334142573,1.3590986903,-3.790335,4.006208,-0.559209,0.604369,-0.361928,0.966297,27,18,31,22,963,6,5,471,214,160,7157,1,57,29,13,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,7,15,6849,203,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,35,0,0,0,0,0,0,52,0,0,0,0,0,0,0,0,0,0,0,0,0,10,6,29,79,86,1548,17.26760451,5.82468452,2.27748643,55.86284791,185.97374099,32.72008798,58.76634548,26.51956655,7.85610718,10.79706396,0,0,0,0.70081188,0.41656638,0.26245413,0.14637039,0.08858198,0.05466703,7.92592593,0.58449496,0.30994947,0.16818593,0.09219213,0.04986035,0.02798041,114.66666667,1.86920288,1.86797564,1.86870581,1.24849671,1.32122418,0,1.54002361,12.91355792,18.92192077,12.86025249,10.83140856,10.45267378,9.78539788,50.41294848,1.05624143,123.08186625,395,0.52261768,18674,114.00952381,5071,8.25,0.92984841,3.72512402,55.31934954,0,-3.98444912,0,0,0,0,0,0,382.48020916,2.0325085,4.68623568,21.08641975,4.94816436,4.41025641,0.22580645,0,0.0861678,0.05116959,0.0489751,0.02828125,0.0270068,0.02107158,0.01733355,0.01680556,81.74500373,33.71836161,0.66666667,2.12899108,1.94011976,20.40250134,0.2,14.04547496,15.80524434,0,0,18.16155501,9.26278376,39.83164917,0,0,0,27.80477373,16.74993271,118.48867417,118.34567219,0.66666667,59.5,1025.71761155,2.23217884,69.7495671,5,0.77777778,1.61111111,11210,1.89048803,404,18.92192077,12.91355792,12.86025249,10.83140856,10.45267378,9.78539788,8.4422541,57.37739229,14.84750016,7,0,4.22222222,2.91666667,2.84055556,1.3575,1.08027211,0.61107568,0.41600529,0.15125,3.712E-05,15.78136395,9.60843353,8.24111069,6.82221746,5.88352094,5.0084939,378.49576004,1261.95833333,1262.90104393,1262.33686224,2009.02460515,1881.446113,24.54455686,0.60372775,0.35263175,0.21709102,0.1393227,3.56430138,275.80023401,370.1648992881,27,289.2,66.27,0.5715,157.616120748,59.0138529159,4,49.336,40.13,-1.2438,24.0599489945,328.1543346041,24,256.128,60.2,0.3518,140.4054029418,0.1798356648,0.1926224388,0.1666666667,0.6666112957,-3.535531552,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.48051948,0.88366084,0,27.49968182,24.4259117,0,24.54418998,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.57912415,0.30274943,0.16386054,0,0,0,4.5,3.22290821,3.21999329,3.22150347,1.73609071,1.87994098,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.30048044,0.375,-2.24889726,89,0.5,148,4.5,12,2.75,0.90824829,0.76889969,2.57403127,0.81127812,17.1500058,0,0,0,0,0,0,59.3197777,2.75,1.88888889,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,7.55555556,0,1.31607401,1.2,1.09861229,0,32.82100915,0,0,0,0,0,0,0,0,0,0,10.34967602,33.29909832,0,1,10,9,0.81127812,4,0,0,0,166,1,52,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.31649658,0.90824829,0.49158162,0,0,0,76.46978349,6.625,6.6302682,6.6275376,11.680798,10.83587089,2.89383797,0.5,0,0,0,1.22474487,7.34846923,24,18,28,22,676,6,5,377,168,146,5214,1,53,28,12,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,7,15,4918,188,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,0,0,0,0,0,0,27,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,29,62,70,1082,14.79254508,4.76581597,1.74240207,45.51317189,161.54782928,32.72008798,54.37261457,18.02992409,7.85610718,10.79706396,0,0,0,0.69322766,0.41141825,0.25439795,0.14667441,0.08742281,0.05441425,7,0.57967004,0.31141671,0.17041015,0.09405534,0.05097945,0.02872672,90.16666667,1.86910156,1.86805399,1.86871401,1.34914678,1.41513223,0,1.58215897,11.51971107,16.63746372,11.44790761,10.26720852,9.70393193,9.19600759,42.58832014,1,90.49904255,331,0.5090131,12646,97.72460317,3176,6.75,0.93425013,2.93743948,46.70248712,0,-3.98444912,0,0,0,0,0,0,334.82124807,1.96350605,4.56071583,15.26388889,4.3696914,3.92028986,0.21428571,0,0.09382716,0.05267296,0.0517756,0.02972934,0.02623734,0.0243587,0.01612628,0,72.56542604,28.62008666,0.75,2.17156385,1.9862069,18.61074187,0.2,29.39268463,15.80524434,0,5.01084028,9.08077751,9.26278376,15.67100335,0,0,0,27.80477373,16.74993271,83.71308645,118.34567219,0.8,52.5,675.90278077,2.17353321,61.91111111,5,0.77777778,1.61111111,7778,1.66784942,348,16.63746372,11.51971107,11.44790761,10.26720852,9.70393193,9.19600759,8.4422541,51.25844419,12.02166812,6,0,4.22222222,2.79166667,2.64055556,1.15944444,0.78712018,0.38973923,0.19351537,0,9.093E-05,13.91208096,8.71966789,7.66845664,6.58387388,5.65871903,4.85481509,330.83679895,905.99404762,906.58076172,906.20887116,1327.13707398,1254.35751758,21.95582301,0.61024531,0.37229898,0.22555162,0.14408369,3.33777504,239.26409108,6,0,0,0,1,0,18,4,27,8,18,2,2,0,1,3,0,0,0,-3.068,0,90.094,378.873,0,0.0486397683,133.988,86.17,84.641,345.49,173.513,0.041,-5.06,-0.148,-4.579,10.276,2.094,17.357,9.394,-2.302,38.766,602.956,0,0,0,7.25,0,0,0,0.8663264,1122.542,0,-8.408,2.488,2,1,-5.563,1.12,1.162,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0
30,162381,Bioresmethrin,0,Hydrolytic metabolism of pyrethroids by human and other mammalian carboxylesterases,TRAIN,none,100,recombinant,LC-UV,1,1,0,CC(C)=C[C@@H]1[C@H](C1(C)C)C(=O)OCc2cc(oc2)Cc3ccccc3,1,3.1805038909,-8.79971886,4.013689699,-7.86866236,2.799,1.424,2.585,False,1.233404,1.3539676104,0.204915,4.589894,-0.627398,0.630674,-0.533511,1.164185,25,14,27,14,922,2,3,622,294,132,7805,3,31,19,9,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,14,7611,155,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,14,106,94,1786,17.6979914,7.0152732,4.29449492,55.97826201,201.28899556,59.10129486,32.57085591,31.80935402,7.85610718,0,6.16327211,0,0,0.72106933,0.43981656,0.29288893,0.17834831,0.11743906,0.0809949,11.76,0.61649845,0.32575875,0.19897928,0.10257818,0.05454437,0.03363227,142.88,1.64059734,1.63996563,1.64029299,1.20187229,1.2576299,0,1.36149744,11.87504723,18.02673326,11.42266841,8.38237068,6.81146519,5.10267883,49.52698436,1.8688,103.49331649,306,0.54915213,16665,86.18094406,8182,6.5,0.97727625,4.96624979,53.66343231,0,0,0,0,0,0,0,0,394.76814165,1.77934317,5.40190449,24.7552,6.97089186,5.95333333,0.24074074,0.01175798,0.10493827,0.07414875,0.04422939,0.01934259,0.02160998,0.00923295,0.01480056,0.00835091,73.64413022,20.5204209,0.56,2.00526027,1.8404908,17.39434655,1,16.19060781,13.98234716,0,0,9.08077751,0,15.67100335,0,0,0,79.63641367,30.60164988,139.5118174,90.09352487,0.875,53,1548.2,2.95829757,53.07165057,1,0,1,11291,5.66467439,304,18.02673326,11.87504723,11.42266841,8.38237068,6.81146519,5.10267883,4.49980967,44.73719729,14.38420081,6.5,0.19988573,3.77777778,2.29861111,1.37111111,0.58027778,0.56185941,0.203125,0.28121063,0.15031636,0.00016706,15.41246113,8.79548621,7.76019208,4.82117459,3.16357371,2.11883277,394.76814165,1482.54166667,1483.06422186,1482.79337194,1984.0286783,1900.21995534,24.84224182,0.58866667,0.3204342,0.16969479,0.09206087,3.81652508,193.72686454,338.188194692,25,289.032,39.44,5.152,149.2417651062,165.144927132,12,147.832,37.3,2.3094,73.2840517239,201.075904592,15,160.736,33.37,2.3627,84.2985853289,0.821306399,0.9197192913,0.8,1.1177704525,0.9774410632,12,3,12,3,122,2,1,109,59,62,635,1,13,10,6,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,782,74,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,3,23,20,199,9.46452292,2.70157836,1.77377078,43.51656409,121.806663,5.73834167,45.10983081,4.48970216,0,0,0,0,0,0.79304232,0.44749288,0.30669525,0.1626693,0.1157561,0.08353282,4.91666667,0.67395939,0.35409151,0.23195138,0.120141,0.06454978,0.04605636,33.16666667,2.78370234,2.78339639,2.76046766,2.52416346,2.56341562,0,2.48657263,5.36991459,9.51650786,5.82720975,3.41605533,2.77814634,1.75418914,27.32808243,0.77777778,0,140,0.7815812,1609,29.85,472,3,1.06227454,2.13076253,18.12607103,0,0,0,0,0,0,0,0,220.66110173,2.33101852,3.73984552,6.16666667,3.35974386,3.01515152,0.375,0,0.19444444,0.12820513,0.05615385,0.02777778,0,0,0,0,33.3741881,13.37027778,0.25,1.71513345,1.48453608,6.4738907,1,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,35.16728601,17.77977076,113.98758795,8.6166262,1,26,183.33333333,1.85538854,21.52380952,1,0,1,1310,2.27776392,126,9.51650786,5.36991459,5.82720975,3.41605533,2.77814634,1.75418914,1.09861229,18.68805556,8.74746957,4.5,0,3.11111111,1.66666667,0.73,0.22222222,0,0,0,0,0.03928371,8.08751269,4.24909815,4.40707613,2.52296092,1.54919468,0.96718361,220.66110173,176.125,176.1483306,177.9549386,198.51496259,194.77314251,11.93702694,0.6125,0.31853767,0.16569726,0.08741359,2.23899177,65.44944744,14,11,15,11,170,0,2,205,98,68,1416,2,15,9,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,1438,76,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,11,35,32,330,9.03949986,4.11808677,2.2509258,12.46169792,79.48233257,69.23548244,12.82991533,18.30468982,7.85610718,0,6.16327211,0,0,0.70022276,0.45875609,0.2996363,0.20080834,0.13062945,0.08943415,7,0.55793767,0.30622822,0.17061878,0.09181791,0.04995904,0.02909869,47.14285714,2.17274828,2.1723632,2.17256277,1.87333974,1.91563025,0,1.69352932,6.8813414,9.80311862,5.69308973,4.61859172,3.65762474,2.59359021,15.32931996,1,15.63880505,180,0.34812491,3868,37.54325397,957,4.5,0.91868467,2.65896034,23.31370156,0,0,0,0,0,0,0,0,206.33349736,1.46003008,2.85701562,7.6122449,4.17212097,3.62637363,0.16666667,0,0.03508772,0.05046296,0.02967593,0.01517677,0.01669942,0.0078125,0.01091795,0.015625,42.90340344,9.560428,0.78571429,2.07616418,2,10.22730867,1,23.04817502,13.98234716,0,5.01084028,0,0,0,0,0,0,44.46912766,12.82187912,25.52422945,81.47689867,0.8,30,260.96666667,2.27094242,26.51507937,1,0,1,2447,3.0466132,172,9.80311862,6.8813414,5.69308973,4.61859172,3.65762474,2.59359021,3.40119738,23.03833633,4.39455183,2.5,0,0.66666667,0.75694444,0.35611111,0.16694444,0.15029478,0.046875,0.03275384,0.015625,0.00601407,7.81112733,4.59342335,3.24175677,2.11181189,1.39885302,0.84386188,206.33349736,256.83333333,256.88049626,256.85605085,302.09476309,294.53065367,14.42794984,0.55238095,0.31462312,0.1681113,0.08422263,2.76079474,82.46172962,3,0,0,0,0,3,11,6,25,3,14,6,2,1,0,1,1,1,0,-5.566,0,34.267,397.943,0,0.0059826904,262.899,41.405,100,4687.543,2627.619,-0.153,-5.982,1.29,-0.649,11.85,6.23,14.757,4.552,-7.104,42.077,695.11,0,0,0,2.5,0,0,0,0.8024605,1238.705,0,-8.324,2.799,0,0,-5.767,1.196,1.163,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4,2
31,40159,R-Permethrin,0,Hydrolytic metabolism of pyrethroids by human and other mammalian carboxylesterases,TRAIN,none,2.43,recombinant,LC-UV,1,1,0,ClC(Cl)=C[C@@H]1[C@H](C1(C)C)C(=O)OCc2cc(ccc2)Oc3ccccc3,0,2.7388145246,-8.9641037,13.458311967,-6.81188297,3.722,1.439,2.608,False,1.233057,1.3540496594,-0.175134,4.470765,-0.636662,0.622355,-0.514029,1.136384,26,15,28,15,1030,2,3,644,305,136,8463,3,34,19,9,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,15,8262,159,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,46,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,15,110,98,1945,19.12167038,7.931107,4.96454821,29.96667525,217.7789509,85.78277145,24.75178086,17.50460451,3.92805359,10.79706396,5.60159626,0,0,0.72053231,0.44196597,0.29440554,0.17966567,0.11924173,0.08166715,11.73076923,0.6203016,0.32664416,0.19898073,0.10029005,0.05327812,0.03236246,149.61538462,1.77739853,1.7588838,1.77744868,1.11512655,1.18449113,0,1.39609157,12.37504723,18.73384004,11.7762218,8.6239523,7.03526207,5.55336619,54.50300427,1.82840237,108.50529587,319.20987654,0.52512774,18203.09876543,91.64252414,8859,6.95061728,0.97993249,5.83292361,56.33615011,0,0,0,0,0,0,0,0,396.11149677,1.9025795,5.39322394,25.24852071,6.96651331,5.98461538,0.23214286,0.01095149,0.1021021,0.06556373,0.04449495,0.01790799,0.01922902,0.01068512,0.01313661,0.00891387,82.90323148,25.86544165,0.57692308,2.00505769,1.84615385,18.08749373,1,17.50460451,5.60159626,0,0,9.08077751,0,15.67100335,0,0,0,123.85973214,46.03924854,65.13576454,113.21876993,0.875,55.66666667,1685.66666667,2.95489826,55.72251637,1,0,1,12310.7654321,5.60635902,322.22222222,19.73384004,12.9523975,12.90615792,8.85965456,7.28919596,6.00371863,4.68213123,46.80093757,14.7662244,6.5,0.19712682,3.77777778,2.22916667,1.46833333,0.57305556,0.55764172,0.27781321,0.28900542,0.18719136,0.00011813,16.12784172,9.14603654,7.95922921,4.81392245,3.14340931,2.20064705,396.11149677,1518.37745098,1540.70251314,1518.11692344,2403.01765464,2266.69427802,25.56498208,0.58525641,0.31859932,0.16954244,0.09620614,3.87542238,205.17734952,390.07894986,26,305.648,35.53,6.1133,163.0726871822,206.9985084679,12,154.616,40.13,1.3275,81.1606999489,200.083729624,15,166.528,29.46,2.9712,88.7612184217,1.034559426,0.9284684858,0.8,1.3621860149,0.4467891761,12,3,12,3,122,2,1,109,59,62,635,1,13,10,6,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,782,74,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,3,23,20,199,9.87700955,2.93032593,1.95010489,39.96721785,131.12333432,5.73834167,24.54418998,0,0,0,5.60159626,0,0,0.79304232,0.44749288,0.30669525,0.1626693,0.1157561,0.08353282,4.91666667,0.69302785,0.36362574,0.24252814,0.12168922,0.06565775,0.04953442,33.16666667,2.97035735,2.8405871,2.97464004,2.56790801,2.57111015,0,2.48657263,5.36991459,9.51650786,5.82720975,3.41605533,2.77814634,1.75418914,30.49767033,0.77777778,0,150.20987654,0.7815812,1636.98765432,29.85,472,3.20061728,1.09087723,2.41190477,18.12607103,0,17.1500058,0,0,0,0,0,0,189.82467428,2.69830247,3.54256661,6.16666667,3.35974386,3.01515152,0.375,0,0.19444444,0.12820513,0.05615385,0.02777778,0,0,0,0,39.72504106,19.41873457,0.25,1.71513345,1.48453608,6.4738907,1,32.82100915,5.60159626,0,0,0,0,0,0,0,0,88.84607858,-2.91958128,74.80650231,7.81907505,1,26.66666667,183.33333333,1.85538854,21.52380952,1,0,1,1341.09876543,2.27776392,128.22222222,10.51650786,5.94726486,6.95714587,3.65175759,3.03208023,2.20454159,1.09861229,18.68805556,8.74746957,4.5,0,3.11111111,1.66666667,0.73,0.22222222,0,0,0,0,0.03928371,8.31633423,4.36350891,4.6080346,2.55547368,1.57578608,1.0402228,206.97468007,162.53676471,171.74286297,162.25084458,194.46909103,194.06886319,11.93702694,0.6125,0.31853767,0.16569726,0.08741359,2.23899177,65.44944744,15,12,16,12,218,0,2,221,106,72,1684,2,18,9,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,1704,80,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,12,38,34,394,9.90121047,4.73438433,2.65512952,7.1494632,86.65561658,95.91695903,5.01084028,8.48964246,3.92805359,10.79706396,0,0,0,0.70068169,0.46133384,0.30233216,0.20250722,0.13384212,0.08976574,7.06666667,0.55058141,0.30063002,0.16103167,0.08583036,0.04592932,0.02458409,52.53333333,2.42045122,2.41879347,2.41965242,1.46533629,1.56824947,0,1.72478264,7.3813414,10.5102254,6.04664312,4.86017335,3.88142162,3.05203527,16.29928173,1.01333333,17.30306537,194,0.32183829,4590,41.68730159,1163,5,0.90189005,3.12507571,25.6912597,0,0,0,0,0,0,0,0,217.9476391,1.46628008,2.97257118,8.24,4.28952212,3.75238095,0.15625,0,0.03333333,0.03819444,0.03238095,0.01442308,0.01454545,0.00889757,0.00818846,0.015625,45.81165173,10.1645868,0.8,2.07099753,2,10.92045585,1,24.36217171,0,0,5.01084028,0,0,0,0,0,0,44.46912766,39.50335572,0,104.60214373,0.8,32,308.66666667,2.25656476,28.87619048,1,0,1,2888,3.05187356,192,10.5102254,7.3813414,6.04664312,4.86017335,3.88142162,3.05203527,3.58351894,24.93866654,4.57400522,2.5,0,0.66666667,0.6875,0.45333333,0.1875,0.16,0.07118056,0.03275384,0.015625,0.00425259,8.25872109,4.81008025,3.22063336,2.05992861,1.33195024,0.83585908,217.9476391,281.91666667,282.10180624,282.00584501,459.5918537,429.89870077,15.35784256,0.54888889,0.31183007,0.16761643,0.09104286,2.84436161,91.06160451,3,0,0,0,0,3,12,2,26,3,15,6,2,2,1,1,1,1,0,-6.748,0,24.598,206.342,0,0.0106832402,335.2,37.354,100,5789.388,10000,0.231,-6.308,1.193,-0.216,12.782,6.602,15.013,4.986,-7.348,41.422,681.463,0,0,115.323,2.5,0,0,0,0.8036516,1205.085,0,-8.352,2.826,0,0,-6.417,1.306,1.238,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4,2
32,62086,S-Permethrin,1,Hydrolytic metabolism of pyrethroids by human and other mammalian carboxylesterases,TRAIN,none,1.37,recombinant,LC-UV,1,0,0,ClC(Cl)=C[C@@H]1[C@@H](C1(C)C)C(=O)OCc2cc(ccc2)Oc3ccccc3,0,2.9944608864,-9.01686764,7.5087321833,-6.23613024,3.722,1.439,2.608,False,1.232808,1.3552582485,-0.27495,4.429235,-0.631731,0.623006,-0.505149,1.128155,26,15,28,15,1030,2,3,644,305,136,8463,3,34,19,9,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,15,8262,159,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,46,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,15,110,98,1945,19.12167038,7.931107,4.96454821,29.96667525,217.7789509,85.78277145,24.75178086,17.50460451,3.92805359,10.79706396,5.60159626,0,0,0.72053231,0.44196597,0.29440554,0.17966567,0.11924173,0.08166715,11.73076923,0.6203016,0.32664416,0.19898073,0.10029005,0.05327812,0.03236246,149.61538462,1.77739853,1.7588838,1.77744868,1.11512655,1.18449113,0,1.39609157,12.37504723,18.73384004,11.7762218,8.6239523,7.03526207,5.55336619,54.50300427,1.82840237,108.50529587,319.20987654,0.52512774,18203.09876543,91.64252414,8859,6.95061728,0.97993249,5.83292361,56.33615011,0,0,0,0,0,0,0,0,396.11149677,1.9025795,5.39322394,25.24852071,6.96651331,5.98461538,0.23214286,0.01095149,0.1021021,0.06556373,0.04449495,0.01790799,0.01922902,0.01068512,0.01313661,0.00891387,82.90323148,25.86544165,0.57692308,2.00505769,1.84615385,18.08749373,1,17.50460451,5.60159626,0,0,9.08077751,0,15.67100335,0,0,0,123.85973214,46.03924854,65.13576454,113.21876993,0.875,55.66666667,1685.66666667,2.95489826,55.72251637,1,0,1,12310.7654321,5.60635902,322.22222222,19.73384004,12.9523975,12.90615792,8.85965456,7.28919596,6.00371863,4.68213123,46.80093757,14.7662244,6.5,0.19712682,3.77777778,2.22916667,1.46833333,0.57305556,0.55764172,0.27781321,0.28900542,0.18719136,0.00011813,16.12784172,9.14603654,7.95922921,4.81392245,3.14340931,2.20064705,396.11149677,1518.37745098,1540.70251314,1518.11692344,2403.01765464,2266.69427802,25.56498208,0.58525641,0.31859932,0.16954244,0.09620614,3.87542238,205.17734952,390.07894986,26,307.896,35.53,6.1133,163.0726871822,206.9985084679,12,157.272,40.13,1.3275,81.1606999489,200.083729624,15,166.688,29.46,2.9712,88.7612184217,1.034559426,0.9435112306,0.8,1.3621860149,0.4467891761,12,3,12,3,122,2,1,109,59,62,635,1,13,10,6,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,782,74,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,3,23,20,199,9.87700955,2.93032593,1.95010489,39.96721785,131.12333432,5.73834167,24.54418998,0,0,0,5.60159626,0,0,0.79304232,0.44749288,0.30669525,0.1626693,0.1157561,0.08353282,4.91666667,0.69302785,0.36362574,0.24252814,0.12168922,0.06565775,0.04953442,33.16666667,2.97035735,2.8405871,2.97464004,2.56790801,2.57111015,0,2.48657263,5.36991459,9.51650786,5.82720975,3.41605533,2.77814634,1.75418914,30.49767033,0.77777778,0,150.20987654,0.7815812,1636.98765432,29.85,472,3.20061728,1.09087723,2.41190477,18.12607103,0,17.1500058,0,0,0,0,0,0,189.82467428,2.69830247,3.54256661,6.16666667,3.35974386,3.01515152,0.375,0,0.19444444,0.12820513,0.05615385,0.02777778,0,0,0,0,39.72504106,19.41873457,0.25,1.71513345,1.48453608,6.4738907,1,32.82100915,5.60159626,0,0,0,0,0,0,0,0,88.84607858,-2.91958128,74.80650231,7.81907505,1,26.66666667,183.33333333,1.85538854,21.52380952,1,0,1,1341.09876543,2.27776392,128.22222222,10.51650786,5.94726486,6.95714587,3.65175759,3.03208023,2.20454159,1.09861229,18.68805556,8.74746957,4.5,0,3.11111111,1.66666667,0.73,0.22222222,0,0,0,0,0.03928371,8.31633423,4.36350891,4.6080346,2.55547368,1.57578608,1.0402228,206.97468007,162.53676471,171.74286297,162.25084458,194.46909103,194.06886319,11.93702694,0.6125,0.31853767,0.16569726,0.08741359,2.23899177,65.44944744,15,12,16,12,218,0,2,221,106,72,1684,2,18,9,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,1704,80,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,12,38,34,394,9.90121047,4.73438433,2.65512952,7.1494632,86.65561658,95.91695903,5.01084028,8.48964246,3.92805359,10.79706396,0,0,0,0.70068169,0.46133384,0.30233216,0.20250722,0.13384212,0.08976574,7.06666667,0.55058141,0.30063002,0.16103167,0.08583036,0.04592932,0.02458409,52.53333333,2.42045122,2.41879347,2.41965242,1.46533629,1.56824947,0,1.72478264,7.3813414,10.5102254,6.04664312,4.86017335,3.88142162,3.05203527,16.29928173,1.01333333,17.30306537,194,0.32183829,4590,41.68730159,1163,5,0.90189005,3.12507571,25.6912597,0,0,0,0,0,0,0,0,217.9476391,1.46628008,2.97257118,8.24,4.28952212,3.75238095,0.15625,0,0.03333333,0.03819444,0.03238095,0.01442308,0.01454545,0.00889757,0.00818846,0.015625,45.81165173,10.1645868,0.8,2.07099753,2,10.92045585,1,24.36217171,0,0,5.01084028,0,0,0,0,0,0,44.46912766,39.50335572,0,104.60214373,0.8,32,308.66666667,2.25656476,28.87619048,1,0,1,2888,3.05187356,192,10.5102254,7.3813414,6.04664312,4.86017335,3.88142162,3.05203527,3.58351894,24.93866654,4.57400522,2.5,0,0.66666667,0.6875,0.45333333,0.1875,0.16,0.07118056,0.03275384,0.015625,0.00425259,8.25872109,4.81008025,3.22063336,2.05992861,1.33195024,0.83585908,217.9476391,281.91666667,282.10180624,282.00584501,459.5918537,429.89870077,15.35784256,0.54888889,0.31183007,0.16761643,0.09104286,2.84436161,91.06160451,3,0,0,0,0,3,12,2,26,3,15,6,2,2,1,1,1,1,0,-6.748,0,26.445,199.839,0,0.0086193107,324.037,39.937,100,5560.545,10000,0.253,-6.063,1.254,-0.289,12.996,6.765,15.548,4.922,-7.368,42.155,679.357,0,0,129.035,2.5,0,0,0,0.8154687,1226.057,0,-8.649,2.826,0,0,-6.389,1.266,1.272,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,2
33,60838,Irinotecan_Carbamate,1,Characterization of CPT-11 Hydrolysis by Human Liver Carboxylesterase Isoforms hCE-1 and hCE-2,TRAIN,none,92,Microsome,spectrophotometric enzyme activity,0,1,1,CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7,1,14.46,-11.2819738,18.62,-7.00856495,3.594,1.426,2.719,False,1.23558733,1.3706963121,-3.969846,3.25772,-0.665731,0.716631,-0.485064,1.201695,43,33,49,37,3821,1,7,1572,699,246,34804,3,86,40,18,0,0,0,0,0,0,0,0,0,0,0,0,0,1,6,0,0,0,4,33,31596,306,0,0,0,0,0,0,0,0,0,0,0,0,0,0,47,204,0,0,0,0,0,0,119,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,41,239,278,7049,28.37282964,10.94703029,4.63609296,103.52859775,310.20865072,56.08833145,78.60366125,18.00273199,17.09674364,5.39853198,14.8537387,0,0,0.69487767,0.42483773,0.26068663,0.16698336,0.10259643,0.06285615,16.25581395,0.57928454,0.32162926,0.167585,0.09323095,0.05105337,0.02711653,327.86046512,1.29172994,1.29028824,1.29139563,0.88301464,0.93757668,0,0.97909648,20.8170488,29.87973993,19.2908107,18.20118625,15.38946482,13.07408023,98.29562973,2.64575446,540.46958981,603,0.46328893,78588,205.33082769,41993,12.75,0.96488779,7.22321455,107.74401949,0,-3.98444912,0,0,0,0,0,0,607.76543661,3.11282035,6.58247502,59.605192,9.23046859,7.80620155,0.18367347,0.0064396,0.09309309,0.04594638,0.04566667,0.030879,0.02036148,0.01719209,0.01212006,0.0079171,130.95462414,58.93979457,0.76744186,2.14560038,1.99227799,32.82703459,0.42857143,19.46152036,0,-2.66404053,5.01084028,16.38531811,19.51010555,39.83164917,24.40538048,0,0,21.22210975,68.41693906,232.20059648,160.00056878,0.90909091,94,4763.72486123,3.4145556,112.4185507,2.33333333,0.24242424,1.24242424,48027,5.47214321,631,29.87973993,20.8170488,19.2908107,18.20118625,15.38946482,13.07408023,12.2326172,91.48002569,22.22681091,9,0.28334252,6.88888889,3.95138889,3.65333333,2.25416667,1.3845805,1.0487174,0.70296359,0.42752315,7E-08,24.90923534,15.75983385,12.40128984,10.1621735,7.65800616,5.64023725,603.78098749,5416.16666667,5422.26911605,5417.57682029,7971.4563591,7496.89809176,38.13800513,0.59788667,0.37806885,0.20510372,0.11252607,5.05336943,484.53938108,587.2864113881,43,461.728,115.4,2.674,249.755562717,212.15247788,15,173.936,47.81,-1.1371,90.8524330574,392.13722174,29,303.68,101.65,2.3476,165.7523608479,0.5410159151,0.5727608008,0.5172413793,0.4703393999,-0.4843670131,15,12,16,12,206,0,2,218,105,74,1632,2,20,10,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,1670,84,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,16,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,12,38,31,388,10.75424812,4.84663821,2.62877072,73.93922359,164.73717169,0,24.93378711,0.49812748,0,0,0,0,0,0.71155747,0.45442856,0.30080795,0.19522316,0.12962074,0.08294578,7,0.6136681,0.37978682,0.22600656,0.14716492,0.09614866,0.06040066,51.73333333,1.95298506,1.95001982,1.95250134,1.33618078,1.43001777,0,1.76698584,7.27085695,10.67336211,6.31696688,5.0758022,3.88862234,2.98604811,24.56061452,1.2,15.97637245,174,0.40378148,3703,42.29722222,1148,3.5,1.13936046,3.47479665,25.57517753,0,13.16555667,0,0,0,0,0,0,250.9427532,2.66472763,3.6453173,9.28,4.26279586,3.6952381,0.15625,0,0.08465608,0.034375,0.02222222,0.03409091,0.03020408,0.015625,0.01073318,0.015625,45.92967214,14.66320988,0.8,2.03165673,1.91489362,10.63277378,1,28.83656003,10.0397309,0,0,0,9.26278376,0.49812748,0,0,0,0,17.50497732,140.09873253,57.86739785,0.8,33,285,2.32192809,29.38095238,1,0,1,2651,2.59742861,152,10.67336211,7.27085695,6.31696688,5.0758022,3.88862234,2.98604811,3.58351894,25.31761795,6.32538268,2.5,0,1.77777778,0.6875,0.33333333,0.375,0.24163265,0.109375,0.05366591,0.03125,0.00491046,9.20502148,6.07658912,4.74613783,3.82628795,2.88445983,2.17442361,264.10830988,348.14285714,348.67882034,348.23263544,517.09027431,482.17956279,15.28345124,0.56984127,0.32455825,0.16038417,0.08454028,2.77937896,93.15489508,29,21,33,25,1071,1,5,590,268,170,9256,1,62,30,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,4,21,8734,216,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,54,0,0,0,0,0,0,66,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,29,99,98,1971,18.20134794,6.07481444,2.32569982,46.73937996,145.26388815,56.08833145,74.02792409,9.01496204,17.09674364,5.39853198,14.8537387,0,0,0.70687142,0.42073927,0.25469271,0.16091042,0.0963812,0.05905402,9.24137931,0.55694577,0.29402204,0.14568436,0.0777575,0.04065685,0.0204667,135.93103448,2.00172826,2.00026167,2.00143022,1.64240306,1.69797878,0,1.44017747,13.88439581,20.49927104,13.24402092,12.71192346,10.79469485,9.38958987,65.02382972,1.43876338,140.0620075,454,0.53496628,26850,124.41093074,7148,10.5,0.88206613,3.81275211,61.6378704,0,0,0,0,0,0,0,0,368.48350001,3.08203268,6.22419758,22.55410226,5.50973165,4.8546798,0.21212121,0.00861749,0.1025641,0.05264337,0.05614035,0.03577778,0.02185735,0.01986628,0.01496105,0.01041731,87.3923797,47.43648416,0.72413793,2.09890905,1.90163934,21.50111363,0.2,38.79317915,0,-2.66404053,10.02168056,16.38531811,0,31.34200671,8.23624965,0,0,21.22210975,50.91196174,92.10186395,102.13317092,1,64,1247.96985101,2.68234017,74.70132645,5,0.38095238,1.38095238,15041,2.39328363,475,20.49927104,13.88439581,13.24402092,12.71192346,10.79469485,9.38958987,8.64909826,61.31038562,16.66456243,7,0.11202734,5.33333333,3.26388889,3.2,1.78888889,0.96172336,0.67545351,0.43387031,0.25001543,2.143E-05,16.15142745,9.70272739,7.57558656,6.14284258,4.55356725,3.25420502,368.48350001,1433.48214286,1434.46645582,1433.69951669,1767.8439734,1706.7688901,26.37873326,0.60786809,0.39370719,0.21589345,0.12218564,3.72397576,296.94479528,10,0,0,0,1,0,33,4,43,13,33,4,0,0,-2,1,1,1,0.0135357,-6.033,0,178.994,629.35,0,1.86267067878675E-07,133.606,137.432,63.891,49.59,21.287,-1.39,-6.909,0.585,-6.026,17.443,3.341,30.551,17.253,-6.472,63.488,941.951,0,0,0,12.75,0,0,1,0.7519516,1772.472,0,-5.165,2.679,2,1,-3.782,1.309,1.326,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,1
34,3074,Dilazep,1,Hydrolytic Profile for Ester- or Amide-linkage by Carboxylesterases pI 5.3 and 4.5 from Human Liver,EXT_A,none,1.82,Microsome (purified),LC-UV,0,1,1,COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC,1,4.99,-7.1340332,15.61,-5.33886671,3.61,1.419,2.551,False,1.2343561358,1.3563216506,-3.918204,3.353919,-0.611589,0.605071,-0.470305,1.075376,43,19,45,19,4288,1,3,1752,849,208,37430,3,71,21,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,19,36810,240,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,182,0,0,0,0,0,0,543,0,0,0,0,0,0,0,0,0,0,0,0,0,25,13,19,316,237,8938,34.88783885,18.26618457,9.95754281,143.61536514,356.95512291,35.57530213,57.64304834,74.8339743,6.73281005,32.39119187,0,0,0,0.72538742,0.46397341,0.28888598,0.19149831,0.12537431,0.08327607,19.74418605,0.60737842,0.31970724,0.1695283,0.09541267,0.05466561,0.03149458,415.72093023,1.51662238,1.51491667,1.5161378,0.93113054,1.00151145,0,1.2807134,20.87880362,31.1916592,17.04427254,14.7453701,11.65981076,9.16036756,129.03159292,3.28610059,306.06298822,647,0.41567895,108104,179.8754165,67251,14.75,0.95912173,14.82017915,112.30004275,0,-3.98444912,0,0,0,0,0,0,711.73126386,2.10027324,5.62612172,65.58788534,11.79203327,9.89811739,0.17777778,0.00707275,0.08286252,0.04049296,0.04392256,0.02648776,0.01248488,0.01191135,0.00567493,0.00699146,136.16089411,53.20689315,0.44186047,1.96863935,1.82978723,29.12573262,1,68.13524722,32.39119187,0,0,17.03825787,9.26278376,34.05628467,0,0,0,0,41.41029457,202.71317708,302.7395777,0.92307692,97,7750.76190476,3.57104528,96.95390082,1,0,1,62909,10.13911863,574,31.1916592,20.87880362,17.04427254,14.7453701,11.65981076,9.16036756,5.52942909,79.66453431,27.42750026,8,0.3112009,4.88888889,2.875,2.89888889,1.56277778,0.59927438,0.51218821,0.23834719,0.30063272,4.7E-07,26.11727217,14.38682601,10.00216945,7.34677569,5.08390219,3.46440379,707.74681474,7487.32142857,7495.71271462,7489.78917017,12356.05187032,11475.44211167,39.58554384,0.5576412,0.34928689,0.19027922,0.10126015,5.24168865,390.36327828,605.3068720601,43,483.248,115.66,2.1228,253.1676397221,211.0611970319,15,165.92,67.82,0.0759,87.1875631178,411.2489632601,29,333.312,81.9,0.2323,172.8293077926,0.51322001,0.4977918587,0.5172413793,0.8280830281,0.3267326733,15,6,15,6,175,0,1,157,83,70,1177,1,23,8,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,1363,81,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,6,35,25,350,11.65802935,4.8897144,2.33263636,53.71071926,88.91588521,17.78765106,23.98254141,27.04488613,3.36640502,16.19559594,0,0,0,0.76148568,0.47558393,0.294213,0.18788322,0.12123475,0.08212358,5.53333333,0.57972947,0.27667108,0.13507363,0.07309346,0.03867541,0.02124743,46.66666667,3.74062379,3.73798666,3.73935304,2.25314717,2.41140789,0,2.6889711,7.13375892,11.42228525,5.8842599,4.88496379,3.75827735,2.95644874,31.20914388,0.83555556,0,281,0.50288607,5148,42.73571429,887,7.25,0.83001323,3.8002956,24.89413816,0,17.1500058,0,0,0,0,0,0,213.85367823,2.96365457,3.67382039,8.4,3.68264915,3.33333333,0.23333333,0,0.1,0.05434783,0.06116402,0.04383681,0.01020408,0,0,0,47.30331924,23.64827098,0.4,1.81712059,1.63636364,8.95879735,1,59.86589528,16.19559594,0,0,0,0,0,0,0,0,0,17.78765106,39.92711849,97.22742326,0.75,35,291,1.88924643,29.11904762,1,0,1,2985,1.57060892,234,11.42228525,7.13375892,5.8842599,4.88496379,3.75827735,2.95644874,1.79175947,24.7710941,9.67900989,3.5,0,2,1.25,1.28444444,0.70138889,0.08163265,0,0,0,0.01134023,8.69594199,4.15006614,2.70147254,1.90042985,1.19893777,0.7649075,231.00368403,253.04166667,253.25013684,253.14208293,453.10681629,419.67184328,14.72245065,0.56039683,0.35938184,0.1947857,0.10752066,2.50744029,91.48679598,29,13,30,13,1409,1,2,829,408,136,11143,2,45,13,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,13,11277,154,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,102,0,0,0,0,0,0,117,0,0,0,0,0,0,0,0,0,0,0,0,0,18,9,13,143,154,2778,23.89798623,13.03224061,7.42593092,107.05465167,268.0392377,33.66018031,38.46375633,38.77412613,3.36640502,16.19559594,0,0,0,0.72628507,0.47070845,0.29696098,0.1967201,0.12875474,0.08622548,14.06896552,0.61615668,0.34214375,0.18883795,0.10889512,0.06392373,0.03741812,191.5862069,1.98100235,1.97880481,1.98038144,1.2262094,1.31766721,0,1.66677411,14.12125346,21.06226716,11.28451717,9.44256493,7.33902032,5.77710721,75.59826411,2.07609988,70.69406818,391,0.38912759,28364,104.66941139,14569,8.75,1.02643125,10.73945885,65.94716791,0,-3.98444912,0,0,0,0,0,0,509.53840224,2.06968285,5.41858408,31.17003567,8.05767388,6.84236453,0.16666667,0.00712456,0.07602339,0.03611111,0.04036111,0.02469907,0.01295176,0.01250142,0.00571823,0.00697028,91.49103619,32.25736568,0.44827586,1.95719032,1.83157895,19.47378809,1,47.9479283,16.19559594,0,5.01084028,8.51912894,9.26278376,18.38528132,0,0,0,0,23.6226435,173.56330567,203.04644541,1,65,2400.76190476,3.21971289,61.48593486,1,0,1,18287,6.64529038,338,21.06226716,14.12125346,11.28451717,9.44256493,7.33902032,5.77710721,3.73766962,51.21108844,16.38388761,5,0.16386491,2.88888889,1.625,1.61444444,0.88916667,0.37560091,0.31253543,0.13151927,0.16031636,5.906E-05,17.86854377,10.26431251,7.175842,5.22696574,3.64365276,2.50701381,505.55395311,2336.6547619,2339.32170644,2337.40486467,3814.86550291,3545.09495267,28.3215873,0.54733169,0.33183809,0.17911458,0.09774974,4.07027976,225.0226162,12,0,0,0,2,0,12,8,43,5,19,16,2,5,-2,1,2,1,0,-4.416,0,107.935,853.84,0,3.00530740137112E-05,87.626,125.052,57.101,58.365,28.085,-1.002,-7.977,0.232,-5.789,18.424,4.178,26.5,12.358,-4.515,62.122,1049.401,0,0,0,12.5,0,0,0,0.7173001,1941.852,0,-7.306,2.779,2,1,-6.687,1.267,1.263,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,11,4
35,107706,ONO-5046 (Sivelestat),1,Hydrolytic Profile for Ester- or Amide-linkage by Carboxylesterases pI 5.3 and 4.5 from Human Liver,EXT_A,none,1.83,Microsome (purified),LC-UV,0,1,0,CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)O,1,10.3318589808,-8.16018295,4.1022809509,-8.43817234,2.828,1.419,2.695,False,1.235871,1.3675009104,0.818585,2.734849,-0.831082,0.56366,-0.45449,1.01815,30,12,31,12,1608,0,2,745,371,152,10795,2,45,19,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,11110,172,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,78,0,6,0,0,0,0,170,0,35,0,0,0,0,0,0,0,0,0,0,0,16,8,12,131,126,2769,23.08773704,9.08514625,6.4092445,68.33580791,152.11427664,74.90739446,124.07077449,8.48964246,3.36640502,14.77641589,0,0,0,0.75089111,0.44831299,0.31266672,0.19222803,0.11939333,0.07842469,12.36666667,0.58027973,0.33242948,0.19997989,0.1009345,0.05600336,0.03213978,184.6,2.7834703,2.43192498,2.7830792,1.77752655,1.76075634,0,1.88463517,13.8977026,22.52673326,14.07000226,9.80362955,6.92481337,5.64657794,126.52268859,2.12444444,68.34461412,491.44444444,0.60658601,37990.66666667,114.3737124,13347,12.87962963,0.99728845,6.99184892,67.688876,0,17.1500058,0,0,0,0,0,0,428.91071107,4.99007482,5.6805749,34.21333333,7.41619849,6.36551724,0.30645161,0.00949903,0.1037037,0.05,0.04582011,0.03298611,0.01885515,0.01639093,0.01628454,0.00659483,96.55828086,60.29748495,0.4,1.87015509,1.68224299,18.78064091,1,32.82100915,7.01278132,14.74808281,8.21519483,9.08077751,0,39.83164917,5.74805738,43.50842194,0,49.62081569,53.36295319,97.63696383,84.47401005,1,68,2399.66666667,3.06957675,66.5261495,1,0,1,21105.77777778,5.43407038,382.33333333,22.77673326,14.71881686,15.37047908,10.89469703,7.9468117,6.60620677,3.58351894,54.97314243,21.89964886,9.5,0.18998061,4.66666667,2.25,1.92444444,1.45138889,0.77306122,0.55729167,0.48853616,0.19125,8.353E-05,17.40839184,10.305314,8.99909496,5.14765961,3.24819511,2.31406412,446.06071687,1907.53422619,2150.26196721,1907.84495668,3008.4373182,3006.87937473,28.57607262,0.60007937,0.31843292,0.14089262,0.08194072,3.92272044,248.97161799,433.1074955919,30,333.44,143.77,1.5119,173.6608797822,92.07316494,7,87.92,37.3,1.1171,43.1547753377,352.0699656839,25,264.736,137.7,0.266,138.8469763912,0.2615195101,0.3321044361,0.28,0.2708787219,4.1996240602,7,0,6,0,28,0,0,29,19,30,90,0,6,4,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,156,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,8,6,42,6.63636364,1.62439688,2.34604106,31.83316463,73.27773511,-3.97851129,45.10983081,0,0,0,0,0,0,0.8681929,0.49056261,0.39119177,0.28867513,0,0,2.71428571,0.69363741,0.36295516,0.28390584,0.10693274,0,0,12,3.98715512,3.98590736,3.411986,3.08278616,3.20239904,27,3.54119697,2.94337567,6.07735027,3.52072594,1.73205081,0,0,14.60871203,0.40816327,-5.62353033,96,0.73148148,349,12.5,69,2.5,1.08886547,1.54001262,7.49141862,1.14883485,0,0,0,0,0,0,0,146.24221926,2.42361111,3.02083333,2,2.13808994,2,0.58333333,0,0.14814815,0,0,0,0,0,0,0,18.81495458,10.54166667,0,1.42616164,1.25373134,2.48490665,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,31.83316463,0,69.29922383,0,0.5,16,42,0.86312057,10,0,0,0,357,1.43459361,72,6.07735027,2.94337567,3.52072594,1.73205081,0,0,0,8.91666667,4.71107852,3.5,0,1.33333333,0,0,0,0,0,0,0,0.28867513,4.85546189,2.17773094,2.55515256,0.64159641,0,0,146.24221926,37,37.0120416,43.8870334,48.55610973,46.62484775,6.3670429,0.63095238,0.28571429,0,0,1.5090866,24.0292221,24,12,25,12,862,0,2,482,238,120,5561,2,35,15,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,5720,136,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,58,0,6,0,0,0,0,110,0,28,0,0,0,0,0,0,0,0,0,0,0,13,7,12,81,86,1403,17.48320473,7.13587241,4.56339523,36.50264328,78.83654153,78.88590574,119.67704358,0,3.36640502,14.77641589,0,0,0,0.73926151,0.45170124,0.30875352,0.19042554,0.12108549,0.07957988,9.91666667,0.5432962,0.32666193,0.18234492,0.10579821,0.05972483,0.03421952,116.91666667,2.9074159,2.49332756,2.90718993,1.95366488,1.89599711,0,1.93477473,11.29253088,17.74227621,10.80637334,7.80744697,5.9331888,4.77479292,81.9817315,1.42361111,43.67186261,409.44444444,0.55300774,22454.66666667,84.29136419,5367,11.37962963,0.9799858,5.19824659,49.39954036,0,17.1500058,0,0,0,0,0,0,314.89494925,4.90382927,5.3252335,19.74305556,5.81446223,5.08333333,0.26,0.00825426,0.1015873,0.05357143,0.04255892,0.03367003,0.01714286,0.01221955,0.01455026,0.00945313,80.11075399,51.2722025,0.5,1.91574733,1.74545455,15.60258708,1,48.16821882,7.01278132,14.74808281,13.22603512,0,0,15.67100335,5.74805738,43.50842194,0,17.78765106,53.36295319,28.33774,84.47401005,0.85714286,55,1231.66666667,2.69395925,51.6966589,1,0,1,11666.44444444,4.28176906,302.33333333,17.99227621,12.11364515,12.10685016,8.89851445,6.95518712,5.75882952,3.58351894,43.13317532,15.0159181,6.5,0.0825426,3.55555556,1.875,1.40444444,1.11111111,0.54857143,0.31770833,0.29100529,0.15125,0.00040921,13.03910885,8.16654836,6.38207204,4.33772677,2.92651675,2.05317146,332.04495505,940.95386905,1083.83939912,941.04809292,1414.36569209,1444.2669355,23.32873055,0.58670635,0.316148,0.15463988,0.09103229,3.45635537,184.15375555,9,1,0,0,0,0,12,2,30,0,12,8,0,0,-2,2,0,1,0.0144496,-4.855,0,236.31,250.867,0,0.0002624917,266.528,164.425,63.305,14.407,6.49,-2.545,-4.648,-0.241,-4.168,14.53,2.668,23.282,14.625,-5.051,44.38,754.406,0,0,0.7,9.75,0,0,1.25,0.7742991,1327.465,0,-4.988,2.828,0,0,-4.38,1.194,1.193,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,7,0
36,5362124,Benazepril,0,Hydrolytic Profile for Ester- or Amide-linkage by Carboxylesterases pI 5.3 and 4.5 from Human Liver,TRAIN,none,2.87,Microsome (purified),LC-UV,0,1,0,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O,1,3.8292543661,-7.64366245,3.9163708966,-8.11024475,2.776,1.423,2.495,False,1.234324,1.3510669117,1.82908,3.297498,-0.755201,0.532976,-0.5506,1.083576,31,17,33,18,1682,2,3,678,324,154,11458,2,50,18,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,1,17,11296,177,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,19,120,130,2701,22.68,10.85782272,6.00747597,68.19104276,208.78517509,88.28776428,80.2177069,9.01496204,7.85610718,5.09459787,0,0,0,0.71667638,0.45425462,0.29639702,0.18595096,0.11965377,0.07782067,10.4516129,0.56715964,0.31968894,0.17072589,0.09596602,0.05455097,0.03075145,174.25806452,1.92687533,1.9247352,1.92648236,1.38757991,1.47020061,0,1.67690852,14.9904023,22.2169677,13.04146877,10.4132535,8.49541738,7.00385995,91.02970969,1.53381894,124.76876482,441,0.3962555,32894,124.16638639,11353,10.75,0.95906683,7.94372321,69.20257426,0,17.1500058,0,0,0,0,0,0,450.29735035,3.00479318,6.25413151,29.81477627,6.55907809,5.80860215,0.16666667,0.00698734,0.07575758,0.03875,0.03751701,0.02369281,0.01618413,0.01412644,0.00910582,0.00746771,94.10576894,45.73206055,0.5483871,2.01187058,1.87878788,21.67101267,0.66666667,41.83597119,6.47388931,0,8.7768434,9.08077751,0,39.58534121,-0.16113606,0,0,71.15060425,50.17819964,110.94021526,129.58665043,0.85714286,68,2297.57723577,2.73796327,71.28534244,1.5,0.11764706,1.11764706,19371,4.21748533,403,22.2169677,14.9904023,13.04146877,10.4132535,8.49541738,7.00385995,5.50533154,58.62952568,16.2011483,5.5,0.1886583,3.33333333,1.9375,1.83833333,1.20833333,0.80920635,0.62156321,0.39155014,0.28377315,1.969E-05,17.5819487,10.54973517,7.51193902,5.37409721,3.87311858,2.76763054,467.44735615,2329.42261905,2331.91159944,2329.90048056,3259.55652535,3073.44870932,28.78482156,0.56513057,0.32324204,0.17862738,0.10363268,4.05707086,274.37382668,423.1925455439,31,343.52,98.77,1.2384,181.5640126804,381.1663307959,29,316.904,109.77,0.7599,168.5148169743,48.050089058,4,46.112,20.23,-0.0014,21.3900676527,7.9326872909,6.8724843858,7.25,5.4260998517,-542.7857142857,29,17,31,18,1397,2,3,638,303,146,9792,2,47,18,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,1,17,9606,168,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,19,109,122,2279,20.72704082,9.46745562,5.29,50.16914583,168.07532225,88.28776428,100.57575685,0,7.85610718,5.09459787,0,0,0,0.71733635,0.45007734,0.29808397,0.18504354,0.11780667,0.07786235,10.44827586,0.54875197,0.30882051,0.16900306,0.09624677,0.0543155,0.03032613,157.17241379,1.88231368,1.88025486,1.79007932,1.39775986,1.47644891,0,1.6376724,13.9523975,20.80275414,12.51952668,9.80730775,7.89304658,6.69616217,85.90732154,1.60523187,110.68700105,425,0.41379334,30060,112.97655955,9429,10.75,0.92646154,6.76663238,63.43918793,0,17.1500058,0,0,0,0,0,0,402.90868849,3.03456922,6.0554452,27.06302021,6.39022499,5.61330049,0.17741935,0.00648709,0.07407407,0.03856383,0.04085185,0.02570922,0.01707533,0.01639759,0.01054407,0.00667092,87.5468421,46.66783464,0.5862069,2.01269183,1.87096774,20.28471831,0.66666667,48.16821882,6.47388931,0,13.78768368,9.08077751,0,39.58534121,-0.16113606,0,0,71.15060425,39.56714476,86.51430355,105.89186724,0.85714286,64,1910.78861789,2.74786205,66.24436119,1.5,0.11764706,1.11764706,17046,4.41095776,385,20.80275414,13.9523975,12.51952668,9.80730775,7.89304658,6.69616217,5.50533154,54.70361919,15.36735812,5.5,0.12325477,3.11111111,1.8125,1.83833333,1.20833333,0.76839002,0.59031321,0.34795446,0.19345679,3.938E-05,15.91380722,9.5734359,7.09812839,5.10107866,3.63913872,2.60804706,420.05869429,1963.88690476,1965.947728,2108.74980248,2650.80939318,2508.87255059,27.30383999,0.57422003,0.32363054,0.17412814,0.10404029,3.91205086,250.54284584,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,7,1,0,0,1,0,12,7,31,3,17,9,1,0,-2,2,0,2,0.0166729,-3.905,0,151.747,270.423,0,0.000782212,298.808,114.399,59.633,22.771,11.673,-1.107,-4.883,0.036,-4.462,14.277,1.433,22.8,13.835,-4.272,44.434,720.978,0,0,0,8.5,0,0,2,0.8141436,1337.17,0,-9.442,2.776,1,1,-5.939,1.318,1.237,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,8
37,56330,Cilazapril,0,Hydrolytic Profile for Ester- or Amide-linkage by Carboxylesterases pI 5.3 and 4.5 from Human Liver,TRAIN,none,3.46,Microsome (purified),LC-UV,0,1,0,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O,1,3.6517813461,-8.24459553,3.8997902508,-7.75178576,2.773,1.421,2.493,False,1.235327,1.3510581964,2.370189,3.455065,-0.763733,0.552244,-0.566537,1.118781,30,17,32,18,1506,3,3,652,311,150,10547,2,50,18,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,1,17,10389,174,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,66,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,19,115,122,2478,22.42602241,10.67441011,5.67584573,89.80712636,234.50266887,52.71246216,80.2177069,12.60632759,3.92805359,0,0,0,0,0.71699536,0.45335122,0.29231238,0.18451112,0.11938138,0.07753495,10.36666667,0.58061439,0.33634442,0.18148654,0.10244153,0.0598704,0.0351675,165.2,1.88630981,1.88379076,1.88585884,1.29371066,1.38330231,0,1.66084092,14.50723905,21.50986092,12.56943225,10.33262259,8.47607823,6.82307536,92.84998019,1.5,117.93051273,419,0.39240871,28564,118.72149795,10286,9.75,1.00903326,7.97948534,66.2850177,0,17.1500058,0,0,0,0,0,0,456.62433968,2.90303675,6.26334069,27.29333333,6.44944977,5.69655172,0.15625,0.00721575,0.07751938,0.045,0.03780093,0.02252955,0.01574118,0.01336088,0.00908892,0.00790212,91.74424693,46.96640547,0.56666667,2.01226747,1.875,20.97786549,0.66666667,41.83597119,6.47388931,0,8.7768434,9.08077751,0,39.58534121,3.59136555,0.82090059,0,44.46912766,49.28768426,168.17618643,101.67625837,0.85714286,66.5,2103.74390244,2.73710446,68.9041958,1.5,0.11764706,1.11764706,17317,4.2864293,380,21.50986092,14.50723905,12.56943225,10.33262259,8.47607823,6.82307536,5.50533154,56.76847027,15.80437087,5,0.18039384,3.33333333,2.25,1.81444444,1.05888889,0.67687075,0.5477962,0.37264582,0.27657407,2.784E-05,17.41843183,10.7630214,7.80392106,5.73672555,4.25079846,3.09473975,473.77434548,2164.88265306,2167.65050111,2165.39818738,3165.90433915,2960.59545169,28.01351993,0.56813492,0.33620305,0.18417939,0.10129659,3.97278636,263.06724423,416.2190946399,30,335.48,102.01,0.2608,176.6908254689,374.1928798919,28,308.856,113.01,-0.2177,163.6416297628,48.050089058,4,45.96,20.23,-0.0014,21.3900676527,7.7875585088,6.7201044386,7,5.5862580326,155.5,28,17,30,18,1242,3,3,612,290,142,8961,2,47,18,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,1,17,8781,165,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,66,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,19,104,114,2077,20.47389107,9.29073624,4.97806979,71.78522943,193.79281603,52.71246216,100.57575685,3.59136555,3.92805359,0,0,0,0,0.71770169,0.44897448,0.29384122,0.1835222,0.11751802,0.07756402,10.35714286,0.56251037,0.32622407,0.1802466,0.10308881,0.05995252,0.03494234,148.35714286,1.8385269,1.83605941,1.74462602,1.29386125,1.38082678,0,1.62157769,13.46923425,20.09564736,12.04749017,9.72667685,7.87370742,6.51537758,87.42617925,1.57142857,104.00916924,403,0.40976219,25962,107.7225802,8483,9.75,0.97867221,6.79348292,60.56244554,0,17.1500058,0,0,0,0,0,0,409.23567782,2.9328128,6.06465439,24.5,6.27605679,5.49470899,0.16666667,0.00635445,0.07588076,0.04521277,0.04123737,0.02462532,0.01673827,0.01565292,0.01061452,0.00677914,85.1853201,47.85217957,0.60714286,2.0131466,1.86666667,19.59157113,0.66666667,48.16821882,6.47388931,0,13.78768368,9.08077751,0,39.58534121,3.59136555,0.82090059,0,44.46912766,38.67662938,143.75027473,77.98147518,0.85714286,62.5,1735.61382114,2.75079032,63.8965479,1.5,0.11764706,1.11764706,15154,4.50155368,362,20.09564736,13.46923425,12.04749017,9.72667685,7.87370742,6.51537758,5.50533154,52.86082824,14.95517631,5,0.11438017,3.11111111,2.125,1.81444444,1.05888889,0.63605442,0.5165462,0.32905014,0.17625772,5.569E-05,15.75029035,9.78672214,7.39011044,5.463707,4.01681859,2.93515628,426.38568362,1816.65306122,1818.97723816,1956.29848237,2573.89526185,2413.42558942,26.51140046,0.57776361,0.33753121,0.17991603,0.10154647,3.82393293,239.62804305,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,8,1,0,0,1,0,12,5,30,8,17,8,2,0,-1,3,0,0,0.0186064,-3.063,0,128.529,396.456,0,0.0010152119,197.082,113.854,61.572,37.806,20.192,-0.813,-4.4,-0.097,-4.489,13.421,1.091,22.718,14.194,-4.126,44.213,722.067,0,0,0,9.5,0,0,2,0.8140139,1339.881,0,-8.64,2.773,1,1,-6.511,1.255,1.214,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,7
38,54892,Quinapril,0,Hydrolytic Profile for Ester- or Amide-linkage by Carboxylesterases pI 5.3 and 4.5 from Human Liver,TRAIN,none,4.92,Microsome (purified),LC-UV,0,1,0,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O,1,4.3119880566,-7.63274193,5.8124523224,-7.46744251,2.767,1.418,2.49,False,1.234506,1.3530197744,1.672005,3.201792,-0.744459,0.606502,-0.551149,1.157651,32,16,34,17,1840,3,3,787,375,160,13090,2,50,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,12842,185,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,18,134,138,3064,23.65868887,11.0394808,6.0440051,75.8095073,225.06911623,88.28776428,80.2177069,9.01496204,11.78416078,0,0,0,0,0.72147535,0.45297311,0.29407119,0.18795303,0.11904687,0.07659457,11.71875,0.57663101,0.3220692,0.1737189,0.09764324,0.05554431,0.03085509,191.5,1.85098761,1.84882596,1.85060012,1.32112016,1.40266752,0,1.61046506,15.4010859,23.08721119,13.52727473,11.08922906,8.69042152,7.12329471,99.83707174,1.62890625,141.83599891,447,0.42861908,36004,128.17054057,13778,10.75,0.96620759,8.1618638,72.75954657,0,17.1500058,0,0,0,0,0,0,473.03321173,2.95270984,6.23313992,31.875,7.02702158,6.17741935,0.17647059,0.00683923,0.0821256,0.03875,0.04537037,0.03013889,0.01625989,0.01331019,0.01154183,0.0078125,96.56987056,47.15157823,0.5,1.9934961,1.84615385,22.07647778,0.66666667,41.83597119,6.47388931,0,8.7768434,9.08077751,0,39.58534121,0.49812748,0,0,80.04442978,49.98849013,120.94678894,132.95255857,0.875,70,2693.53809524,2.88669835,73.15339383,1.5,0.125,1.125,21519,5.14141036,409,23.08721119,15.4010859,13.52727473,11.08922906,8.69042152,7.12329471,5.34710753,60.22544612,17.93147961,6,0.21885522,3.77777778,1.9375,2.17777778,1.50694444,0.79673469,0.59895833,0.48475687,0.296875,1.608E-05,18.45219218,10.95035266,7.99106926,5.76095145,4.05473438,2.86952327,490.18321753,2644.66666667,2647.59756491,2645.21404848,3708.94871155,3494.32603586,29.80338561,0.5719494,0.3346399,0.17664305,0.10050339,4.17248913,282.76451305,437.2081956079,32,356.576,98.77,1.2324,187.9289547948,395.1819808599,30,330.456,109.77,0.7539,174.8797590887,48.050089058,4,46.128,20.23,-0.0014,21.3900676527,8.2243756173,7.1638917794,7.5,5.4260998517,-538.5,30,16,32,17,1516,3,3,739,350,152,11252,2,47,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,10988,176,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,18,123,130,2603,21.70273484,9.66686496,5.33997864,57.78761037,184.35926339,88.28776428,100.57575685,0,11.78416078,0,0,0,0,0.72243325,0.44884628,0.29557574,0.18720149,0.11721813,0.07671091,11.66666667,0.55946836,0.31168917,0.17221042,0.0979988,0.05537325,0.03045945,173.53333333,1.80612826,1.80405889,1.72551435,1.32707726,1.40490422,0,1.57205001,14.3630811,21.67299763,13.00533265,10.48328331,8.08805071,6.82727098,94.23713535,1.68888889,126.71625776,431,0.44674865,32962,116.97594073,11542,10.75,0.93506751,6.9932469,66.92872556,0,17.1500058,0,0,0,0,0,0,425.64454988,2.98248589,6.03445361,29.10222222,6.86168774,5.98390805,0.1875,0.0063684,0.08080808,0.03856383,0.04949495,0.03155193,0.01625232,0.01493969,0.01389445,0.007375,90.01094372,48.02455336,0.53333333,1.99306326,1.83673469,20.69018341,0.66666667,48.16821882,6.47388931,0,13.78768368,9.08077751,0,39.58534121,0.49812748,0,0,80.04442978,39.37743526,96.52087724,109.25777538,0.875,66,2260.47142857,2.9110805,68.14615107,1.5,0.125,1.125,19012,5.2917017,391,21.67299763,14.3630811,13.00533265,10.48328331,8.08805071,6.82727098,5.34710753,56.32026405,17.07296343,6,0.15284155,3.55555556,1.8125,2.17777778,1.45138889,0.71510204,0.56770833,0.47241119,0.22125,3.215E-05,16.78405071,9.9740534,7.57725863,5.4879329,3.82075452,2.71089085,442.79455567,2246.55952381,2248.99398451,2396.73462674,3044.02352452,2878.39831613,28.33564588,0.58119048,0.3357753,0.17203308,0.10045379,4.0266034,259.00846777,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,7,1,1,0,1,0,16,7,32,3,16,9,1,0,-1,2,0,2,0.0167007,-3.779,0,149.2,278.361,0,0.0067624422,292.218,117.766,54.877,14.796,12.396,-0.995,-3.08,-0.117,-4.438,14.675,1.194,23.994,15.736,-3.374,46.669,719.78,26.558,0,0,8.5,0,0,2,0.8386741,1394.574,0,-9.646,2.767,2,1,-6.578,1.295,1.182,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,8
39,443874,Temocapril,0,Hydrolytic Profile for Ester- or Amide-linkage by Carboxylesterases pI 5.3 and 4.5 from Human Liver,TRAIN,none,4.93,Microsome,LC-UV,0,1,0,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3,1,7.7922399219,-8.23158741,4.4221751435,-7.8444705,2.792,1.432,2.505,False,1.235472,1.3529270342,1.740626,3.27595,-0.747711,0.561328,-0.485922,1.04725,32,18,34,18,1904,3,3,740,354,158,12744,3,48,18,9,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,18,12540,180,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,16,0,0,0,0,62,0,66,0,0,0,0,0,0,0,0,0,0,3,14,7,18,128,138,3000,24.47313447,12.1732149,7.17191055,72.26287859,244.23428557,70.50011322,88.03678195,18.35821529,3.92805359,0,4.3774813,0,0,0.71637733,0.45510487,0.29932491,0.19046861,0.12381622,0.07872812,11.0625,0.61035745,0.36783321,0.21536219,0.13651555,0.08524711,0.05153946,187.5,2.01262191,1.87802111,2.01234518,1.44267853,1.47617294,0,1.65402182,15.47356555,22.92407448,13.46962112,10.66624207,8.54331924,6.37697761,97.06640387,1.5703125,136.06168652,425.88888889,0.39539213,32737.33333333,128.38645244,13067,9.9537037,1.10349963,9.30989766,72.44121506,0,17.1500058,0,0,0,0,0,0,484.54780372,2.97226861,6.19661072,33.40625,6.82943109,6.0483871,0.17647059,0.00718668,0.07407407,0.03573495,0.03210648,0.02403595,0.01592909,0.01295281,0.01065903,0.00624248,106.12468881,45.64242337,0.5625,2.01149856,1.88235294,22.36415985,1,41.83597119,6.47388931,0,8.7768434,9.08077751,0,39.58534121,0.49812748,0,42.94529001,53.36295319,44.18479327,138.86386997,116.08995298,1,70,2583.88095238,2.8439463,72.97745588,1,0,1,20335.88888889,4.29532062,370,23.63118127,16.38181384,14.60378791,12.0932191,10.05301701,7.61928045,5.34710753,60.04283155,16.60617964,6,0.21560045,3.33333333,1.71527778,1.54111111,1.22583333,0.87609977,0.64764031,0.49031557,0.24969907,1.392E-05,19.53143844,12.5063291,9.69129856,7.64487068,5.88205053,4.17469615,501.69780952,2452.10714286,2617.32164633,2452.46412548,3444.90963109,3352.27373942,29.68298718,0.56495536,0.31908453,0.17101268,0.09085725,4.18241415,282.54303267,475.1366875439,32,370.592,98.77,1.6372,195.6924280906,433.1104727959,30,344.68,109.77,1.1587,182.6432323845,48.050089058,4,46.144,20.23,-0.0014,21.3900676527,9.0137288252,7.4696601942,7.5,5.4260998517,-827.6428571428,30,18,32,18,1592,3,3,696,331,150,10970,3,45,18,9,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,18,10742,171,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,16,0,0,0,0,62,0,66,0,0,0,0,0,0,0,0,0,0,3,14,7,18,117,130,2551,22.5149035,10.73851142,6.41246616,54.24098166,203.52443273,70.50011322,108.3948319,9.34325324,3.92805359,0,4.3774813,0,0,0.71699536,0.45111127,0.30110881,0.18981691,0.12216844,0.07882182,11.03333333,0.59544323,0.36031343,0.21575553,0.13909155,0.08689339,0.05214432,170.06666667,1.96736404,1.82851794,1.87260955,1.45381833,1.47858569,0,1.61261847,14.43556075,21.50986092,12.94767903,10.06029632,7.94094843,6.06927983,91.77177848,1.63777778,121.69671377,409.88888889,0.41246883,29938,117.05925186,10955,9.9537037,1.0809403,8.05921828,66.64168173,0,17.1500058,0,0,0,0,0,0,437.15914186,3.00204465,5.99792442,30.6,6.67109049,5.86436782,0.1875,0.00739987,0.07235142,0.03533951,0.03502525,0.02608156,0.01670567,0.01467596,0.01240889,0.00498071,99.56576197,46.5991137,0.6,2.01226747,1.875,20.97786549,1,48.16821882,6.47388931,0,13.78768368,9.08077751,0,39.58534121,0.49812748,0,42.94529001,53.36295319,33.57373839,114.43795827,92.39516979,1,66,2170.92857143,2.84774268,67.92093462,1,0,1,17978.88888889,4.46514351,352,22.2169677,15.34380904,14.08184583,11.48727335,9.45064621,7.31158267,5.34710753,56.10885292,15.78930626,6,0.17019692,3.11111111,1.59027778,1.54111111,1.22583333,0.83528345,0.61639031,0.44671989,0.15938272,2.784E-05,17.86329696,11.53002984,9.27748793,7.37185213,5.64807066,4.01511268,454.30914766,2078.75,2226.93138525,2228.75753567,2818.57754751,2761.07321596,28.22477197,0.57373016,0.31918291,0.16615576,0.0903794,4.04153338,258.4462459,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,7,1,1,0,1,0,11,7,32,4,18,9,1,0,-2,2,0,2,0.0155051,-3.974,0,142.944,281.93,0,6.02843822159517E-05,321.702,116.278,61.253,21.72,36.686,-1.036,-4.448,-0.074,-4.219,16.409,1.773,24.703,15.657,-5.679,50.106,820.888,13.064,0,74.311,9,0,0,2,0.7628431,1473.437,0,-9.124,2.792,1,1,-7.997,1.205,1.229,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,9
40,5362116,Delapril,0,Hydrolytic Profile for Ester- or Amide-linkage by Carboxylesterases pI 5.3 and 4.5 from Human Liver,TRAIN,none,100,Microsome,LC-UV,0,1,0,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N(CC(=O)O)C2CC3=CC=CC=C3C2,1,3.6035368737,-7.97891951,9.0648438486,-7.83919287,2.768,1.419,2.491,False,1.233193,1.3597416409,2.621564,3.874183,-0.729336,0.558392,-0.528384,1.086776,33,15,35,16,2053,2,3,818,390,164,14308,2,48,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,14035,188,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,17,141,146,3353,24.63867188,11.74380165,6.74139031,81.64449974,241.35305737,88.28776428,80.2177069,9.01496204,11.78416078,0,0,0,0,0.72103994,0.45383569,0.29806451,0.18802064,0.11993015,0.07902935,11.81818182,0.58058482,0.32638512,0.17842962,0.10186431,0.05907606,0.03310649,203.21212121,1.82574634,1.8236019,1.82536628,1.30536805,1.38584724,0,1.60847011,15.88424915,23.79431797,14.00903195,11.09321777,8.87483089,7.03361184,102.50048972,1.66391185,155.22972938,451,0.42706518,38566,132.86848152,15380,10.75,0.97915536,8.76823259,75.87745931,0,17.1500058,0,0,0,0,0,0,495.15214531,2.97451256,6.32719084,33.97612489,7.20466494,6.35037879,0.18571429,0.00591488,0.07565012,0.04383681,0.04038194,0.0240438,0.01961066,0.01256127,0.01076146,0.00858994,99.46885004,46.14581429,0.45454545,1.99369287,1.85046729,22.76962496,0.66666667,41.83597119,6.47388931,0,8.7768434,9.08077751,0,39.58534121,0.49812748,0,0,80.04442978,55.56210372,147.81721806,122.62744944,0.875,72,3037.27586207,2.91165047,75.04818515,1.5,0.13333333,1.13333333,23258,5.2832252,411,23.79431797,15.88424915,14.00903195,11.09321777,8.87483089,7.03361184,5.1590553,61.76396195,18.37840936,6.5,0.20110601,3.55555556,2.10416667,1.93833333,1.25027778,1.03936508,0.640625,0.51655014,0.33500772,1.137E-05,19.15929897,11.42347921,8.38619201,6.00999402,4.37162816,2.94647805,512.30215111,2930.76785714,2934.05247215,2931.37163391,4103.94089776,3866.27291814,30.61801306,0.56865079,0.32337908,0.17450922,0.09845856,4.27949677,292.24578543,451.2238456719,33,370.296,98.77,1.2749,194.2938969092,409.1976309239,31,343.968,109.77,0.7964,181.2447012031,48.050089058,4,46.16,20.23,-0.0014,21.3900676527,8.5160639438,7.4516464471,7.75,5.4260998517,-568.8571428571,31,15,33,16,1735,2,3,770,365,156,12370,2,45,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,12081,179,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,17,129,139,2867,22.68,10.34693878,6.00747597,63.62260281,200.64320453,88.28776428,100.57575685,0,11.78416078,0,0,0,0,0.72193885,0.44988619,0.29971311,0.18727271,0.118178,0.07926574,11.77419355,0.56423089,0.31658121,0.17716403,0.10244599,0.05910926,0.03279818,184.96774194,1.77882318,1.77676483,1.70447922,1.3063401,1.38323141,0,1.56912061,14.84624435,22.38010441,13.48708986,10.48727202,8.27246009,6.73758811,96.99371114,1.73152966,139.75104991,435,0.44428472,35412,121.51362526,12975,10.75,0.94974363,7.56995392,70.01125183,0,17.1500058,0,0,0,0,0,0,447.76348345,3.00428861,6.12850454,31.3194589,7.04562703,6.1655914,0.1969697,0.00521933,0.07407407,0.04398148,0.04405303,0.02489005,0.01995276,0.01384943,0.01260511,0.00868977,92.9099232,47.05351164,0.48387097,1.99328665,1.84158416,21.3833306,0.66666667,48.16821882,6.47388931,0,13.78768368,9.08077751,0,39.58534121,0.49812748,0,0,80.04442978,44.95104884,123.39130635,98.93266625,0.875,68,2573.47126437,2.93389984,70.01713287,1.5,0.13333333,1.13333333,20645,5.40870755,393,22.38010441,14.84624435,13.48708986,10.48727202,8.27246009,6.73758811,5.1590553,57.84591828,17.53701787,6.5,0.13570248,3.33333333,1.97916667,1.93833333,1.19472222,0.95773243,0.609375,0.50420446,0.26938272,2.273E-05,17.49115749,10.44717995,7.97238138,5.73697547,4.1376483,2.78784563,464.91348925,2507.80357143,2510.5649749,2663.28393085,3402.43765586,3216.01972883,29.17003469,0.57738095,0.32375135,0.16991028,0.09827151,4.1376314,268.17285448,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,7,1,1,0,1,0,15,7,33,3,15,11,1,0,-1,2,0,1,0.0155419,-3.996,0,122.508,341.752,0,0.0026498176,309.184,110.651,65.826,36.716,23.275,-0.948,-3.63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41,5464343,Imidapril,0,Hydrolytic Profile for Ester- or Amide-linkage by Carboxylesterases pI 5.3 and 4.5 from Human Liver,TRAIN,none,100,Microsome,LC-UV,0,1,0,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@@H](CN(C2=O)C)C(=O)O,1,2.8928154106,-7.54768419,3.9534593712,-7.51463604,2.763,1.415,2.487,False,1.23293,1.3554023867,1.616124,3.258749,-0.729073,0.584496,-0.537823,1.122319,29,11,30,11,1419,3,2,612,302,142,9325,2,44,16,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,9515,164,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,78,0,0,0,0,0,0,92,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,11,113,115,2348,22.54783044,10.15587015,5.63189263,81.83465131,211.87817429,52.71246216,95.88871026,9.51308953,3.92805359,0,0,0,0,0.74316129,0.45853755,0.29845981,0.19034163,0.11870731,0.08113139,10.4137931,0.57900504,0.31714823,0.16886421,0.09149709,0.05101,0.02897574,161.93103448,2.27913524,2.27609124,2.27858032,1.55495938,1.66141624,0,1.99226567,13.75612661,21.55167728,12.23685241,9.89776458,7.47856059,5.84146009,119.58753645,1.57193817,64.1129126,453,0.48250464,30050,110.20050228,9895,11.25,0.95144469,7.89630476,63.82980227,0,17.1500058,0,0,0,0,0,0,438.60513533,3.17197194,5.77903514,26.4803805,6.55443294,5.78325123,0.2,0.0095054,0.09214092,0.0563447,0.04944444,0.0233649,0.01505908,0.01546556,0.01210725,0.00907239,87.89947355,53.95958805,0.37931034,1.89980209,1.72277228,18.61074187,1,41.83597119,6.47388931,0,8.7768434,19.02416519,0,55.25634457,0.49812748,-0.16113606,0,44.46912766,48.55541165,129.35013837,101.67625837,0.85714286,65.5,2177.26666667,2.73784501,64.09804085,1,0,1,17350,4.9229716,395,21.55167728,13.75612661,12.23685241,9.89776458,7.47856059,5.84146009,3.40119738,52.91611209,19.49898167,6,0.23763494,3.77777778,2.47916667,2.12611111,1.02805556,0.5722449,0.58769133,0.47218285,0.29031636,9.093E-05,16.79114621,9.51444695,6.9234325,4.75784886,3.21363022,2.08625309,455.75514113,2033.53571429,2036.16641219,2034.03391347,3002.73142145,2808.05747163,27.41025119,0.57721675,0.34198623,0.17705674,0.09726035,3.83728138,239.23851299,404.1827091319,29,322.328,119.08,-0.4585,169.1581584734,362.1564943839,27,295.84,130.08,-0.937,156.1089627673,48.050089058,4,46.104,20.23,-0.0014,21.3900676527,7.5370618761,6.4167968072,6.75,6.4300543747,669.2857142857,27,11,28,11,1139,3,2,572,281,134,7851,2,41,16,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,7991,155,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,78,0,0,0,0,0,0,92,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,11,103,106,1960,20.57018071,8.76588296,4.91263377,63.81275438,171.16832145,52.71246216,116.24676021,0.49812748,3.92805359,0,0,0,0,0.74583199,0.45421864,0.30038232,0.18962896,0.11654559,0.08155053,10.40740741,0.56011129,0.30493385,0.16691338,0.09152715,0.05050255,0.02834736,145.18518519,2.20681845,2.20386039,2.08981193,1.54618086,1.64853656,0,1.93136784,12.71812181,20.13746372,11.71491032,9.29181883,6.87618978,5.54543636,111.37804298,1.6515775,56.94780976,437,0.50466989,27340,99.49444167,8137,11.25,0.91480154,6.67836284,58.15362961,0,17.1500058,0,0,0,0,0,0,391.21647347,3.20174798,5.58034883,23.27572016,6.38597109,5.58404558,0.21428571,0.00915897,0.09116809,0.0574187,0.05451567,0.0243125,0.01486704,0.01794972,0.01403696,0.00695652,81.34054672,54.4725517,0.40740741,1.89258288,1.70526316,17.22444751,1,48.16821882,6.47388931,0,13.78768368,19.02416519,0,55.25634457,0.49812748,-0.16113606,0,44.46912766,37.94435677,104.92422666,77.98147518,0.85714286,61.5,1802.8,2.73158415,59.16348096,1,0,1,15155,5.15474415,377,20.13746372,12.71812181,11.71491032,9.29181883,6.87618978,5.54543636,3.40119738,49.05012823,18.4788349,6,0.15570248,3.55555556,2.35416667,2.12611111,0.9725,0.49061224,0.55644133,0.43514582,0.16,0.00018187,15.12300474,8.53814768,6.50962187,4.48483031,2.97965035,1.92762068,408.36647927,1698.10714286,1700.30465511,1832.48343725,2429.74588529,2278.5182704,25.89381726,0.58787478,0.34379196,0.17196519,0.09698614,3.68178036,216.65657776,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,9,1,0,0,1,0,11,5,29,2,11,9,1,0,-2,2,0,1,0.0173571,-3.349,0,165.399,377.045,0,0.0001590192,190.853,142.315,54.604,16.901,8.458,-1.309,-4.618,-0.081,-5.094,13.615,0.97,22.438,13.716,-4.312,43.225,733.297,0,0,0,9,0,0,2,0.7986858,1332.711,0,-7.992,2.763,0,0,-6.423,1.257,1.247,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,8
42,2244,Aspirin,1,Hydrolytic Profile for Ester- or Amide-linkage by Carboxylesterases pI 5.3 and 4.5 from Human Liver,TRAIN,none,6,recombinant,LC-UV,0,1,0,CC(=O)OC1=CC=CC=C1C(=O)O,1,3.2109796013,-5.95678902,5.9567424823,-5.76868582,2.449,1.301,2.594,False,1.233176,1.3612584839,3.229633,4.069517,-0.71721,0.633111,-0.529943,1.163054,13,6,13,6,154,0,1,123,65,60,851,1,16,7,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,981,66,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,6,26,23,246,9.42586394,3.83160144,2.39072634,27.49968182,55.7022119,35.57530213,48.73432227,8.48964246,3.36640502,5.39853198,0,0,0,0.75730269,0.46992776,0.32835043,0.18938579,0.1309631,0.08994663,5,0.53403033,0.276767,0.13983886,0.07161368,0.03822276,0.0215394,37.84615385,3.39896924,3.39656152,3.39780902,2.04699835,2.19044768,0,2.46175836,6.10906091,9.84493498,5.58195736,3.59832995,3.01215137,2.15871922,26.41124085,0.76923077,0,245,0.47148006,4058,33.78333333,601,6.75,0.830301,2.77816568,20.40061521,0,17.1500058,0,0,0,0,0,0,167.61609177,3.03069444,3.55241119,6.47337278,3.50091563,3.15384615,0.23076923,0,0.07843137,0.0625,0.04414815,0.04229798,0.01333333,0,0,0,39.20291282,23.40196712,0.46153846,1.83057407,1.65957447,7.86018506,1,32.82100915,0,0,0,9.08077751,0,24.16064582,0,0,0,26.68147659,8.89382553,38.14199275,44.98637023,1,30,212.33333333,1.82624526,23.85238095,1,0,1,2258,2.22757349,207,9.84493498,6.10906091,5.58195736,3.59832995,3.01215137,2.15871922,1.79175947,20.57194444,7.74672632,3,0,1.33333333,1,0.66222222,0.46527778,0.08,0,0,0,0.01964186,6.94239424,3.597971,2.37726059,1.36065984,0.87912359,0.51694563,184.76609757,178,178.13245758,178.06380239,305.11720698,283.87332521,12.9942926,0.56767399,0.29945457,0.1665768,0.08922772,2.39754666,71.47081754,179.0349822839,13,141.584,66.43,-0.0246,74.7570526445,47.026214748,4,49.136,37.3,0.0909,24.0599489945,137.0244175999,11,112.232,60.36,-0.2443,59.0379755966,0.3431958739,0.437807399,0.3636363636,0.6179589132,-0.3720835039,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.63636364,1.01567398,0,10.34967602,24.4259117,0,45.10983081,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.58886547,0.30924365,0.17300601,0,0,0,4.5,3.22290821,3.21999329,1.38974437,1.73609071,1.87994098,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.14709175,0.375,-2.24889726,78,0.5,130,4.5,12,2.5,0.92773094,0.92333998,2.57403127,0.81127812,0,0,0,0,0,0,0,79.88541853,2.5,2,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,6.83333333,0,1.31607401,1.2,1.09861229,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,0,0,34.77558772,0,1,10,9,0.81127812,4,0,0,0,150,1,48,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.35546189,0.92773094,0.51901804,0,0,0,79.88541853,6.625,6.6302682,14.76001669,11.680798,10.83587089,2.89383797,0.5,0,0,0,1.22474487,7.34846923,10,6,10,6,68,0,1,76,40,46,396,1,12,6,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,474,51,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,16,12,114,6.77777994,2.50059491,1.34647723,17.1500058,31.2763002,35.57530213,44.34059136,0,3.36640502,5.39853198,0,0,0,0.75604779,0.47152141,0.32073942,0.20227533,0.14595911,0.09583684,4,0.50731113,0.27092054,0.13881589,0.0749309,0.04039074,0.02415478,22.8,3.31568556,3.31464895,3.31518616,2.56579004,2.66492617,0,2.39604491,4.71521406,7.56047793,4.16961248,3.03412991,2.33534568,1.34171576,17.11119825,0.6,0,181,0.47575855,1966,22.9,231,5.25,0.81276161,1.6948482,13.50834916,0,17.1500058,0,0,0,0,0,0,119.95713068,3.02953704,3.15064815,3.6,2.78088715,2.53333333,0.2,0,0.1025641,0.07291667,0.03777778,0.0625,0,0,0,0,30.02333514,18.32277778,0.6,1.83462951,1.66666667,6.06842559,1,48.16821882,0,0,5.01084028,0,0,0,0,0,0,26.68147659,8.89382553,3.36640502,44.98637023,0.66666667,23,91.33333333,1.57095059,17.26666667,1,0,1,1139,1.56258611,151,7.56047793,4.71521406,4.16961248,3.03412991,2.33534568,1.34171576,1.79175947,15.16333333,5.24830393,2,0,1.33333333,0.875,0.30222222,0.125,0,0,0,0,0.04811252,5.07311125,2.70920536,1.80460654,1.12396354,0.64625183,0.33816688,137.10713648,82.25,82.2816092,82.26522557,112.58478803,107.51522533,9.78813968,0.5725,0.3272619,0.16018542,0.06199087,2.09040096,48.30562057,4,1,0,0,0,0,6,0,13,0,6,2,1,1,-1,3,0,0,0.0116997,-1.578,0,132.206,92.903,0,2.8947571841,159.516,83.508,72.314,139.893,75.075,-0.634,-2.03,-0.738,-3.202,6.2,1.189,10.441,8.085,-1.716,18.504,384.625,0,0,0,4.5,0,0,1,0.9045343,610.163,0,-6.595,2.449,0,0,-6.206,1.036,1.039,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0
43,4914,Procaine,1,Hydrolytic Profile for Ester- or Amide-linkage by Carboxylesterases pI 5.3 and 4.5 from Human Liver,TRAIN,none,100,Microsome,LC-UV,0,1,0,CCN(CC)CCOC(=O)C1=CC=C(C=C1)N,1,6.6364969675,-6.27336264,4.4585728658,-6.7097187,2.732,1.391,2.52,False,1.234318,1.3577321312,-3.934992,3.532615,-0.613469,0.620759,-0.484248,1.105007,17,6,17,6,335,0,1,286,147,76,2263,1,21,7,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,2449,83,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,20,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,6,53,45,618,13.68738327,7.04806196,4.55285578,46.58211013,145.26388815,46.57328941,47.47847869,9.01496204,3.36640502,5.09459787,0,0,0,0.74549189,0.48048434,0.3147934,0.22049126,0.14650108,0.09105137,8.64705882,0.6195103,0.35481409,0.18881116,0.11813157,0.06642314,0.02909161,72.70588235,2.6395666,2.6366619,2.63871022,1.61424483,1.73559087,0,2.13731933,8.16823376,12.67336211,6.61066144,5.29179029,3.5160259,2.36733561,35.25744994,1.43252595,0,199,0.46674903,5214,47.59054834,2197,4.75,1.06444226,5.67467796,31.5002477,0,-3.98444912,0,0,0,0,0,0,307.35818043,1.94763322,4.6418254,12.39446367,5.26922251,4.54411765,0.20588235,0.0144373,0.0952381,0.04166667,0.02888889,0.02884615,0.02034537,0.0114294,0.00697909,0.01303571,51.39604868,16.28368926,0.35294118,1.86910047,1.72881356,10.63277378,1,16.0285002,28.74760718,0,0,8.51912894,9.26278376,15.67100335,0,0,0,0,56.79741188,57.31282631,111.0344697,0.83333333,37,558.66666667,2.57131946,31.55064935,1,0,1,3863,4.44652438,186,12.67336211,8.16823376,6.61066144,5.29179029,3.5160259,2.36733561,1.79175947,27.00854108,9.97661654,3.5,0.05774921,2,0.875,0.46222222,0.375,0.2644898,0.13715278,0.06979088,0.09125,0.00491046,10.53167505,6.0318395,3.96503444,2.83515775,1.59415537,0.75638194,303.37373131,501.46428571,502.0387707,501.62443013,816.98254364,759.2954356,17.64983582,0.55322129,0.3206825,0.1405668,0.06565534,2.94828653,99.32907144,237.1597543321,17,200.736,56.76,0.3503,102.360789617,128.052763844,10,109.968,63.32,0.967,58.0919917831,125.1148155201,9,110.04,24.67,-1.0966,52.6096697805,1.0234820178,0.9993456925,1.1111111111,2.5666801784,-0.8818165238,10,6,10,6,60,0,1,88,46,46,420,1,11,6,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,498,50,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,6,18,14,120,6.77777994,2.50059491,1.5675495,0,31.2763002,46.57328941,58.57374488,0,3.36640502,5.09459787,0,0,0,0.75604779,0.46983773,0.3279976,0.21452304,0.13946641,0.09057096,4.6,0.52422132,0.27877733,0.14824316,0.08268816,0.04469261,0.02435848,24,3.1210655,3.11991945,2.91222896,2.56336612,2.64763871,0,2.2599026,4.6983773,7.56047793,4.26396885,3.00332256,1.95252975,1.44913529,13.77823174,1,0,154,0.54042606,1782,22.6,262,4.5,0.83633198,1.6948482,13.72420427,0,0,0,0,0,0,0,0,144.88433738,2.59722222,3.27140967,4,2.99629401,2.66666667,0.25,0,0.1025641,0.04545455,0.0637037,0.0787037,0,0,0,0,29.63363949,14.08037037,0.6,1.83462951,1.66666667,6.06842559,1,26.34519695,14.02556264,0,5.01084028,8.51912894,0,15.67100335,0,0,0,0,35.57530213,8.4610029,31.2763002,1,22.5,93.33333333,1.97095059,17.06190476,1,0,1,1088,1.7396501,138,7.56047793,4.6983773,4.26396885,3.00332256,1.95252975,1.44913529,1.79175947,15.02277778,5.44769495,2.5,0,1.33333333,0.5,0.38222222,0.23611111,0,0,0,0,0.04811252,5.24221323,2.78777328,1.92716103,1.15763418,0.62569656,0.38973576,144.88433738,87.16071429,87.20157956,95.37686359,111.53142145,107.14643567,9.95039304,0.57714286,0.3074359,0.12896466,0.0722171,2.11949059,47.52812096,8,0,7,0,48,0,0,54,33,28,183,0,7,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,260,28,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,0,12,12,72,7.92207792,5.06654321,3.60266394,46.58211013,113.98758795,15.87252925,14.27362404,0,0,0,0,0,0,0.80072217,0.54943789,0.35302816,0.26451771,0.22103434,0.20412415,4.125,0.72195509,0.47015736,0.27581623,0.20933668,0.15233345,0.07905694,18,3.41815915,3.41210688,3.41711111,2.14697491,2.32503844,26,3.07437341,3.84606521,6.40577739,2.47119712,1.85162396,1.10517172,0.40824829,11.89366286,0.65625,-8.35084036,59,0.39509524,376,14.48333333,150,1.25,1.41047207,5.01719377,9.95387836,1.40563906,-3.98444912,0,0,0,0,0,0,194.70030049,1.18351852,2.47805556,3.5,2.85356919,2.57142857,0.21428571,0,0.0952381,0.05357143,0.032,0,0,0,0,0,24.39587051,5.48981481,0,1.6223896,1.5,3.87120101,0,11.88808012,7.31120248,0,5.01084028,0,9.26278376,0,0,0,0,0,21.22210975,48.85182341,87.16901156,0.66666667,17.5,72,1.56127812,11.13333333,0,0,0,399,2.05421698,42,6.40577739,3.84606521,2.47119712,1.85162396,1.10517172,0.40824829,0,9.92027778,4.72525352,1.5,0,0.66666667,0.375,0.16,0,0,0,0,0,0.14433757,5.77564072,3.2911015,1.93071358,1.46535679,0.76166727,0.15811388,190.71585137,64.875,64.98465856,64.89457521,102.86433915,95.10172126,8.08155904,0.49166667,0.30227411,0.1337535,0.03553922,1.85109912,26.96553342,4,0,0,0,1,0,6,2,17,0,6,7,1,0,1,3,0,0,0.0113205,-1.411,0,116.22,281.105,0,0.064169956,143.615,66.322,75.948,195.294,93.659,-0.565,-5.577,-0.172,-4.546,8.709,1.367,13.397,8.366,-1.451,26.991,540.94,0,0,0,5,0,0,1.5,0.8372342,906.247,0,-6.378,2.732,0,0,-5.326,1.206,1.176,0,0,0,0,0,0,0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44,91505,Oxybutynin,0,Hydrolytic Profile for Ester- or Amide-linkage by Carboxylesterases pI 5.3 and 4.5 from Human Liver,TRAIN,none,9.69,recombinant,LC-MS,1,1,0,CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O,1,5.1870698858,-8.15082741,6.2206242452,-6.74308872,2.935,1.473,2.598,False,1.23434,1.3692962864,-4.051948,3.994335,-0.564153,0.521168,-0.468292,0.98946,26,12,27,12,1196,1,2,564,276,124,7315,2,40,13,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,7466,143,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,12,95,114,1833,20.6471673,10.47761674,5.41597559,73.89287973,242.64463944,57.67761637,39.0254049,9.01496204,3.92805359,0,0,28.44851987,0,0.72423909,0.46753984,0.29307066,0.19425421,0.12557559,0.08139929,10.61538462,0.61891434,0.36549504,0.20088315,0.11869364,0.06949092,0.04047912,141,2.2098728,2.20846097,2.20939978,1.56101858,1.64529533,0,1.86900702,12.62357556,18.83021636,10.25747313,8.93569375,6.65550632,4.80255817,74.50528311,1.52071006,55.31219116,285,0.40717584,14544,92.93532579,7799,6.25,1.09648512,8.32050407,55.60749617,0,24.46407074,0,0,0,0,0,0,430.16800521,2.8259103,5.82886086,26.15384615,6.50798326,5.64,0.16666667,0.0053668,0.0952381,0.059375,0.02712251,0.01463964,0.01202721,0.00996377,0.00821366,0.0085625,78.33942435,28.66929153,0.46153846,1.96510938,1.84615385,17.56424559,1,20.90304217,28.08286307,-2.66404053,5.01084028,9.08077751,9.26278376,15.67100335,0,0,0,76.19836491,51.04440816,139.47242966,102.56960362,0.85714286,55.5,1687.33333333,2.70527422,55.78416583,1,0,1,10722,5.2888479,272,18.83021636,12.62357556,10.25747313,8.93569375,6.65550632,4.80255817,3.58351894,46.42984142,13.03791386,4.5,0.10733599,3.33333333,2.375,1.05777778,0.54166667,0.36081633,0.22916667,0.16427312,0.17125,0.00015345,16.09177282,9.86836606,7.03091013,5.4599075,3.68301867,2.38826822,454.63207595,1546.94047619,1547.98591794,1547.27091165,2200.01862012,2083.51302434,25.29200537,0.55531136,0.34198529,0.17699523,0.08569509,3.71679101,201.29651826,358.2376703041,26,306.856,50.97,1.9258,157.0930059401,227.130679816,17,193.08,57.53,2.5391,101.0950984856,151.1148155201,11,133.344,24.67,-1.0932,64.3387794012,1.5030338292,1.4479841613,1.5454545455,2.3319821646,-2.3226308086,17,12,18,12,336,1,2,214,104,86,1938,2,28,12,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,2008,102,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,12,36,38,474,12.27971578,4.987461,2.26057407,30.23389221,128.65705149,57.67761637,50.12067109,0,3.92805359,0,0,0,0,0.72371286,0.45298439,0.28762375,0.18275488,0.11813342,0.08025327,6.11764706,0.57660653,0.34262184,0.19089973,0.10988054,0.0686602,0.04418958,55.76470588,2.39434925,2.39406501,2.35419167,2.1609565,2.19546689,0,2.11113045,8.1537191,12.30311862,7.19059367,6.21366599,4.72533666,3.531144,40.25222107,0.85813149,19.13070852,208,0.44859057,4856,53.4297619,1251,5,1.02786551,3.60262374,29.54616064,0,0,0,0,0,0,0,0,270.61728476,2.97055556,4.58509259,9.16262976,3.86157542,3.48529412,0.19444444,0,0.10666667,0.06696429,0.03145299,0.01704545,0.01986395,0.01215278,0,0,50.57701516,24.88847317,0.70588235,1.98011143,1.83783784,11.61360303,1,31.21973892,0,-2.66404053,10.02168056,9.08077751,0,15.67100335,0,0,0,61.97410498,15.59803847,90.62060625,39.09537524,1,37,385.33333333,2.11629961,35.80873016,1,0,1,3284,2.16302436,196,12.30311862,8.1537191,7.19059367,6.21366599,4.72533666,3.531144,3.58351894,30.2967021,7.61132886,3.5,0,2.66666667,1.875,0.81777778,0.375,0.23836735,0.04861111,0,0,0.00300703,9.802311,6.16719306,4.77249321,3.73593851,2.74640806,1.94434132,270.61728476,414.375,414.43295019,423.45254507,469.98877805,460.69457978,16.59089318,0.57843137,0.35904977,0.19127918,0.09559831,2.78910365,118.4882163,10,0,9,0,80,0,0,98,57,36,409,0,9,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,526,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,0,21,20,145,9.48051948,6.59843679,5.04229702,43.65898752,113.98758795,15.87252925,14.27362404,0,0,0,0,28.44851987,0,0.7819991,0.53845169,0.35314488,0.26340293,0.19713373,0.12742737,5.7,0.67756407,0.41646759,0.23839453,0.17138281,0.10620024,0.04826784,29,3.71885656,3.71381521,3.71800107,2.57736449,2.75208222,46,3.08690076,4.84606521,7.81999096,3.1783039,2.37062636,1.37993613,0.63713685,15.40183125,0.96,-13.26967226,91,0.34789494,972,20.20238095,375,2.25,1.24940276,6.25566085,14.5196916,1.29546184,24.46407074,0,0,0,0,0,0,191.77717789,1.51318594,2.34168273,5.6,3.66666667,3.22222222,0.16666667,0,0.07407407,0.04166667,0.02285714,0.02222222,0.02040816,0,0,0,30.39587051,6.30084845,0,1.69172639,1.57894737,5.25749537,0,11.88808012,28.08286307,0,5.01084028,0,9.26278376,0,0,0,0,14.22425993,35.44636968,48.85182341,63.47422837,0.75,21.5,145,1.97095059,14.7952381,0,0,0,866,3.13175806,70,7.81999096,4.84606521,3.1783039,2.37062636,1.37993613,0.63713685,0,13.03942744,5.85516584,1.5,0,0.66666667,0.375,0.16,0.11111111,0.08163265,0,0,0,0.07216878,6.77564072,3.74820828,2.14555075,1.54244529,0.7434017,0.2413392,216.24124863,120.80357143,120.96293509,120.83154541,175.05336658,163.91228604,10.58902151,0.49333333,0.28531136,0.12192102,0.04636399,2.15691844,38.23655939,4,0,0,0,1,0,12,5,26,6,12,10,0,0,1,3,0,0,0.0070577,-3.864,0,54.846,478.411,0,0.0296862591,139.763,52.143,100,745.919,398.68,-0.164,-5.578,0.687,-3.14,11.466,4.439,16.282,6.6,-3.94,38.982,673.021,0,0,0,4.75,0,0,1,0.8360132,1254.917,0,-7.005,2.935,1,1,-6.328,1.319,1.3,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4,3
45,10476854,Indomethacin butyl ester,0,Chemical synthesis of an indomethacin ester prodrug and its metabolic activation by human carboxylesterase 1,TRAIN,none,100,Raw microsomes,LC-UV,0,1,0,c1cc(Cl)ccc1C(=O)n2c(C)c(c(c23)cc(cc3)OC)CC(=O)OCCCC,1,4.1232439899,-6.59493065,4.3593030406,-7.93990946,2.685,1.398,2.51,False,1.233651,1.347804678,-1.208658,3.611245,-0.598052,0.600049,-0.503565,1.103614,29,15,31,16,1396,0,3,664,320,148,9328,2,47,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,9366,175,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,17,108,143,2264,21.25903319,9.36206055,4.59019084,57.54069704,222.23127236,62.25677872,48.63797905,18.02992409,8.01972435,9.88253262,10.55059766,0,0,0.72296175,0.45019121,0.28444376,0.17851824,0.10814573,0.06811257,11.03448276,0.60634411,0.3217678,0.16934267,0.08914108,0.04419843,0.02355607,156.13793103,2.21468819,2.20195357,2.21461712,1.59926909,1.68262313,0,1.69840492,13.95592746,20.96589085,12.23108164,10.35405764,8.43536655,7.01559465,67.26614148,1.62901308,107.7516072,395.60493827,0.45549926,22955.88888889,113.57803863,9349,8.97530864,0.96530339,6.86304676,63.2602779,0,0,0,0,0,0,0,0,437.14950589,1.97003536,6.22934391,30.58501784,6.36221915,5.57635468,0.17741935,0.0089035,0.07751938,0.05954492,0.04620773,0.03281915,0.0189095,0.01531339,0.01197562,0.00688672,90.58929513,34.30749432,0.51724138,1.99282449,1.83157895,19.99703623,0.66666667,18.02992409,0,0,0,17.29597234,0,29.24122135,0,0,0,45.53029468,82.36950077,126.39330814,118.28928452,0.875,62.83333333,1860.11494253,2.90525029,66.66401654,1.5,0.13333333,1.13333333,14889.82716049,3.66420659,394.11111111,21.46589085,14.24460259,12.63932993,10.64273278,8.60203322,7.22967082,5.1590553,55.00952135,17.13555563,5.5,0.16916641,3.33333333,2.79861111,2.12555556,1.5425,0.83201814,0.59722222,0.4071712,0.18594136,4.547E-05,17.58397919,9.97480175,7.28173494,5.17018252,3.44747753,2.42627518,437.14950589,1746.65826331,1759.99201711,1746.62821751,2466.33566695,2340.9900529,27.2334406,0.57204433,0.33830925,0.18204227,0.10847686,3.87964694,255.07201262,413.139385928,29,329.68,57.53,5.18602,174.7271736805,363.091841052,25,277.488,68.53,3.92732,148.9480937456,94.065339908,6,71.936,20.23,0.7788,34.1199518815,3.859996056,3.8574288256,4.1666666667,3.3875432526,5.0427837699,25,15,27,16,898,0,3,476,228,132,5956,2,42,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,5974,158,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,17,78,92,1424,17.37113356,6.80958167,3.22168442,27.84881523,148.95353725,62.25677872,68.996029,9.01496204,8.01972435,9.88253262,10.55059766,0,0,0.72549855,0.44140454,0.28266602,0.17212484,0.10485523,0.06721141,9.12,0.58006497,0.29624083,0.15644743,0.08332321,0.04209579,0.02263084,113.92,2.38910921,2.37063484,2.39722933,1.7994221,1.88510253,0,1.75702893,11.91792266,18.13746372,11.02397486,9.12261642,7.65443158,6.51950645,54.6811283,1.344,73.85651092,371.60493827,0.50493649,17583,94.14260462,5036,8.97530864,0.8887225,4.73160611,51.15396935,0,0,0,0,0,0,0,0,345.52297688,2.62137796,5.9872034,20.784,5.36904709,4.74666667,0.2037037,0.01531914,0.07977208,0.06365741,0.0498916,0.03491192,0.02101846,0.01649244,0.01281397,0.00735577,78.03036829,33.98788475,0.6,1.9916788,1.80722892,17.22444751,0.66666667,24.36217171,0,0,5.01084028,17.29597234,0,29.24122135,0,0,0,29.08424736,76.53450833,69.39951416,94.59450133,1,54.83333333,1104.85057471,2.64888407,57.60863581,1.5,0.13333333,1.13333333,10417.82716049,2.86661055,368.11111111,18.63746372,12.20659779,11.43222315,9.41129155,7.82109825,6.73358263,5.1590553,47.78184675,15.27945551,5.5,0.10723396,3.11111111,2.67361111,2.04555556,1.43138889,0.73564626,0.4782809,0.26909329,0.095625,0.00018187,14.50162415,7.99850248,6.10144991,4.41613001,3.07299285,2.19519195,345.52297688,1048.53221289,1059.63519902,1043.56892494,1413.60273475,1348.88021135,23.65147533,0.58690476,0.34454617,0.19140354,0.11864574,3.48143782,214.03379263,5,0,4,0,10,0,0,24,16,14,44,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,74,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,6,4,20,4.96103896,3.96103896,3.96103896,29.69188181,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.82426407,0.60355339,0.45118446,0.35355339,0.35355339,0,3.2,0.71370679,0.50583364,0.3590534,0.25583364,0.15811388,0,8,2.28340021,2.28281608,2.2831188,1.83867112,1.89990569,13,2.19060969,2.41421356,4.12132034,1.35355339,0.70710678,0.35355339,0,4.08990346,0.64,-3.87640052,38,0.26157407,108,6.41666667,35,1,1.51750091,3.93017372,4.46834733,0.97095059,0,0,0,0,0,0,0,123.85298645,1.15625,2.06625,1.6,2.23606798,2,0.125,0,0.07407407,0.0625,0,0,0,0,0,0,15.19238816,4.23611111,0,1.51571657,1.42857143,2.07944154,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,16.44604732,5.83499244,64.40463603,16.28394114,1,11,20,1.52192809,5.43333333,0,0,0,138,2.09442719,20,4.12132034,2.41421356,1.35355339,0.70710678,0.35355339,0,0,5.03472222,2.52113222,0.5,0,0.22222222,0.125,0,0,0,0,0,0,0.35355339,3.56853394,2.02333455,1.07716019,0.51166727,0.15811388,0,123.85298645,19.125,19.1302682,19.1275376,24.180798,23.33587089,4.5931603,0.43333333,0.2,0.06666667,0,1.50918755,10.69007847,5,0,0,0,0,0,15,3,29,0,15,7,1,0,0,1,1,1,0,-6.095,0,76.441,376.164,0,0.0048814654,217.855,70.572,100,1866.438,2394.19,-0.509,-6.045,0.622,-1.489,13.18,5.122,17.878,7.651,-6.44,44.357,741.996,0,0,71.536,5.75,0,0,0,0.785273,1322.47,0,-8.127,2.685,1,1,-8.119,1.194,1.155,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,3,4
46,145967725,CHEMBL4228335,0,Chemical synthesis of an indomethacin ester prodrug and its metabolic activation by human carboxylesterase 1,TRAIN,none,100,Raw microsomes,LC-UV,1,1,0,c1cc(Cl)ccc1C(=O)n2c(C)c(c(c23)cc(cc3)OC)CC(=O)O[C@@H](C)CC,1,5.0267645658,-7.10172653,4.458728294,-8.03102875,2.714,1.409,2.62,False,1.23163,1.3565030557,-1.258019,3.60608,-0.600196,0.616616,-0.524835,1.141451,29,15,31,16,1354,1,3,627,303,150,9104,2,48,20,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,9156,178,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,17,106,120,2214,21.25903319,8.9167946,4.42927243,57.54069704,222.23127236,62.25677872,48.63797905,18.02992409,8.01972435,9.88253262,10.55059766,0,0,0.72858716,0.44676691,0.28373686,0.17890241,0.10790499,0.06762463,10.44827586,0.61196951,0.31959443,0.16855537,0.09011504,0.04323414,0.02322563,152.68965517,2.26969922,2.25639325,2.26962111,1.62697438,1.71339604,0,1.73165053,13.84977431,21.12902755,12.48442199,10.5552421,8.52449458,6.96533668,68.83521561,1.63614744,104.85523761,397.60493827,0.4986082,22588.77777778,114.65144023,8884,8.97530864,0.9587833,6.5366356,63.00781581,0,0,0,0,0,0,0,0,437.14950589,1.98309092,6.24254707,28.85136742,6.18953511,5.45320197,0.20967742,0.00933847,0.08080808,0.06351273,0.04522459,0.03163712,0.02076479,0.01593544,0.01293642,0.00877315,89.86062452,34.68079405,0.51724138,1.97315326,1.79381443,19.70935416,0.66666667,18.02992409,0,0,0,17.29597234,0,29.24122135,0,0,0,39.69530224,92.98055565,134.53527871,105.37125152,1,62.83333333,1810.11494253,2.87233241,67.31414696,1.5,0.13333333,1.13333333,14608.27160494,3.53352146,401.11111111,21.62902755,14.13844944,12.89267028,10.84391724,8.69116125,7.17941285,5.1590553,55.46410049,18.45341071,6.5,0.17743087,3.55555556,3.04861111,2.12555556,1.48694444,0.91365079,0.66928855,0.45277463,0.236875,5.25E-05,17.74711589,9.90742743,7.41643647,5.31678713,3.4154968,2.39223952,437.14950589,1696.65826331,1709.99201711,1696.62821751,2416.33566695,2290.9900529,27.07691095,0.58238916,0.34695309,0.18228647,0.10540923,3.81843105,257.99456491,413.139385928,29,329.968,57.53,5.18442,174.7271736805,363.091841052,25,277.704,68.53,3.92732,148.9480937456,94.065339908,6,72.192,20.23,0.7772,34.1199518815,3.859996056,3.8467420213,4.1666666667,3.3875432526,5.0531652084,25,15,27,16,898,0,3,476,228,132,5956,2,42,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,5974,158,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,17,78,92,1424,17.37113356,6.80958167,3.22168442,27.84881523,148.95353725,62.25677872,68.996029,9.01496204,8.01972435,9.88253262,10.55059766,0,0,0.72549855,0.44140454,0.28266602,0.17212484,0.10485523,0.06721141,9.12,0.58006497,0.29624083,0.15644743,0.08332321,0.04209579,0.02263084,113.92,2.38910921,2.37063484,2.39722933,1.7994221,1.88510253,0,1.75702893,11.91792266,18.13746372,11.02397486,9.12261642,7.65443158,6.51950645,54.6811283,1.344,73.85651092,371.60493827,0.50493649,17583,94.14260462,5036,8.97530864,0.8887225,4.73160611,51.15396935,0,0,0,0,0,0,0,0,345.52297688,2.62137796,5.9872034,20.784,5.36904709,4.74666667,0.2037037,0.01531914,0.07977208,0.06365741,0.0498916,0.03491192,0.02101846,0.01649244,0.01281397,0.00735577,78.03036829,33.98788475,0.6,1.9916788,1.80722892,17.22444751,0.66666667,24.36217171,0,0,5.01084028,17.29597234,0,29.24122135,0,0,0,29.08424736,76.53450833,69.39951416,94.59450133,1,54.83333333,1104.85057471,2.64888407,57.60863581,1.5,0.13333333,1.13333333,10417.82716049,2.86661055,368.11111111,18.63746372,12.20659779,11.43222315,9.41129155,7.82109825,6.73358263,5.1590553,47.78184675,15.27945551,5.5,0.10723396,3.11111111,2.67361111,2.04555556,1.43138889,0.73564626,0.4782809,0.26909329,0.095625,0.00018187,14.50162415,7.99850248,6.10144991,4.41613001,3.07299285,2.19519195,345.52297688,1048.53221289,1059.63519902,1043.56892494,1413.60273475,1348.88021135,23.65147533,0.58690476,0.34454617,0.19140354,0.11864574,3.48143782,214.03379263,5,0,4,0,11,1,0,19,13,16,36,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,68,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,5,4,18,4.96103896,2.21349798,3.96103896,29.69188181,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.85689141,0.5675139,0.45052379,0.40824829,0,0,2.6,0.74633413,0.48772606,0.31431741,0.29541124,0,0,7.2,2.67020113,2.66936892,2.66980019,2.06847157,2.14794823,11,2.53953886,2.27005561,4.28445705,1.80209514,0.81649658,0,0,4.88455347,0.48,-3.48876047,40,0.48611111,84,6.66666667,28,1,1.46317817,2.19624994,4.23754374,1.37095059,0,0,0,0,0,0,0,123.85298645,1.44907407,2.36111111,1.36,1.94935887,1.8,0.375,0,0.11111111,0,0,0,0,0,0,0,14.19768393,4.72222222,0,1.43096908,1.30434783,1.79175947,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,10.61105488,16.44604732,65.13576454,10.77675019,0.5,11,18,0.97095059,5.66666667,0,0,0,124,1.54200312,26,4.28445705,2.27005561,1.80209514,0.81649658,0,0,0,5.22222222,2.80360216,1.5,0,0.44444444,0,0,0,0,0,0,0,0.40824829,3.73167065,1.95090423,1.25726966,0.59082248,0,0,123.85298645,17.125,17.1302682,17.1275376,22.180798,21.33587089,4.30149493,0.51666667,0.2,0,0,1.40069318,11.50535617,5,0,0,0,0,0,15,3,29,0,15,6,1,0,0,3,0,0,0,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47,91716405,Indomethacin isobutyl ester,0,Chemical synthesis of an indomethacin ester prodrug and its metabolic activation by human carboxylesterase 1,TRAIN,none,100,Raw microsomes,LC-UV,0,1,0,c1cc(Cl)ccc1C(=O)n2c(C)c(c(c23)cc(cc3)OC)CC(=O)OCC(C)C,1,4.8092618976,-7.47736454,4.2385127108,-8.1678648,2.693,1.401,2.532,False,1.23204,1.3483113105,-1.222191,3.654351,-0.602257,0.606113,-0.533337,1.13945,29,15,31,16,1373,0,3,629,304,150,9212,2,47,20,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,9258,177,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,17,107,118,2238,21.25903319,8.9167946,4.59019084,57.54069704,222.23127236,62.25677872,48.63797905,18.02992409,8.01972435,9.88253262,10.55059766,0,0,0.72858716,0.44554095,0.28878402,0.17742064,0.10654383,0.06902501,10.48275862,0.61196951,0.31711754,0.17692207,0.08598097,0.04329165,0.02358542,154.34482759,2.2416111,2.22859967,2.24153681,1.61300908,1.69786211,0,1.71478328,13.81176951,21.12902755,12.70649684,10.29039704,8.31041841,7.17860108,68.5474354,1.67181926,106.24549501,397.60493827,0.49749191,22768.33333333,114.17528583,9101,8.97530864,0.95135263,6.5366356,63.13290492,0,0,0,0,0,0,0,0,437.14950589,1.98369277,6.23347843,29.60047562,6.27058187,5.51231527,0.20967742,0.01031527,0.08080808,0.05954492,0.04968599,0.03097801,0.01934926,0.01649306,0.01217837,0.00846154,89.72434742,34.3317682,0.51724138,1.97315326,1.79381443,19.70935416,0.66666667,18.02992409,0,0,0,17.29597234,0,29.24122135,0,0,0,50.30635712,77.59343834,126.39330814,118.28928452,1,62.83333333,1834.11494253,2.87233241,67.05633256,1.5,0.13333333,1.13333333,14746.04938272,3.6108995,396.11111111,21.62902755,14.10044464,13.11474513,10.57907218,8.47708507,7.39267726,5.1590553,55.29548554,18.54459404,6.5,0.20630548,3.55555556,2.79861111,2.28555556,1.48694444,0.83201814,0.65972222,0.4384212,0.22,5.25E-05,17.74711589,9.8306438,7.78457092,4.98689616,3.37674865,2.45288348,437.14950589,1720.65826331,1733.99201711,1720.62821751,2440.33566695,2314.9900529,27.14775321,0.5841133,0.33536851,0.17756663,0.10973957,3.83817288,256.77485011,413.139385928,29,329.536,57.53,5.04192,174.7271736805,363.091841052,25,277.24,68.53,3.92732,148.9480937456,94.065339908,6,72.064,20.23,0.6347,34.1199518815,3.859996056,3.8471358792,4.1666666667,3.3875432526,6.1876792185,25,15,27,16,898,0,3,476,228,132,5956,2,42,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,5974,158,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,17,78,92,1424,17.37113356,6.80958167,3.22168442,27.84881523,148.95353725,62.25677872,68.996029,9.01496204,8.01972435,9.88253262,10.55059766,0,0,0.72549855,0.44140454,0.28266602,0.17212484,0.10485523,0.06721141,9.12,0.58006497,0.29624083,0.15644743,0.08332321,0.04209579,0.02263084,113.92,2.38910921,2.37063484,2.39722933,1.7994221,1.88510253,0,1.75702893,11.91792266,18.13746372,11.02397486,9.12261642,7.65443158,6.51950645,54.6811283,1.344,73.85651092,371.60493827,0.50493649,17583,94.14260462,5036,8.97530864,0.8887225,4.73160611,51.15396935,0,0,0,0,0,0,0,0,345.52297688,2.62137796,5.9872034,20.784,5.36904709,4.74666667,0.2037037,0.01531914,0.07977208,0.06365741,0.0498916,0.03491192,0.02101846,0.01649244,0.01281397,0.00735577,78.03036829,33.98788475,0.6,1.9916788,1.80722892,17.22444751,0.66666667,24.36217171,0,0,5.01084028,17.29597234,0,29.24122135,0,0,0,29.08424736,76.53450833,69.39951416,94.59450133,1,54.83333333,1104.85057471,2.64888407,57.60863581,1.5,0.13333333,1.13333333,10417.82716049,2.86661055,368.11111111,18.63746372,12.20659779,11.43222315,9.41129155,7.82109825,6.73358263,5.1590553,47.78184675,15.27945551,5.5,0.10723396,3.11111111,2.67361111,2.04555556,1.43138889,0.73564626,0.4782809,0.26909329,0.095625,0.00018187,14.50162415,7.99850248,6.10144991,4.41613001,3.07299285,2.19519195,345.52297688,1048.53221289,1059.63519902,1043.56892494,1413.60273475,1348.88021135,23.65147533,0.58690476,0.34454617,0.19140354,0.11864574,3.48143782,214.03379263,5,0,4,0,11,0,0,19,13,16,36,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,68,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,5,4,18,4.96103896,2.21349798,3.96103896,29.69188181,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.85689141,0.5675139,0.45052379,0.40824829,0,0,2.6,0.74633413,0.46979415,0.39410526,0.18257419,0,0,7.2,2.66468403,2.66389093,2.66430195,2.07961237,2.15802039,11,2.53953886,2.27005561,4.28445705,1.80209514,0.81649658,0,0,4.62219992,0.48,-3.48876047,40,0.48611111,92,6.66666667,28,1,1.40938245,2.19624994,4.23754374,1.37095059,0,0,0,0,0,0,0,123.85298645,1.19444444,2.14351852,1.36,1.94935887,1.8,0.375,0,0.11111111,0,0,0,0,0,0,0,14.32744044,4.28703704,0,1.43096908,1.30434783,1.79175947,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,21.22210975,1.05893001,64.40463603,16.28394114,0.5,11,18,0.97095059,5.66666667,0,0,0,128,1.54200312,22,4.28445705,2.27005561,1.80209514,0.81649658,0,0,0,5.22222222,2.80360216,1.5,0,0.44444444,0,0,0,0,0,0,0,0.40824829,3.73167065,1.87917659,1.57642104,0.36514837,0,0,123.85298645,17.125,17.1302682,17.1275376,22.180798,21.33587089,4.30149493,0.51666667,0.2,0,0,1.40069318,11.50535617,5,0,0,0,0,0,15,3,29,0,15,6,1,0,0,3,0,0,0,-6.095,0,79.791,308.254,0,0.0400101233,217.161,70.239,100,1734.761,2212.073,-0.38,-5.187,0.512,-1.649,12.602,4.756,18.135,7.733,-5.366,42.899,676.739,0,0,71.533,5.75,0,0,0,0.8381384,1270.159,0,-9.325,2.693,1,1,-7.077,1.199,1.174,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,2,4
48,14500277,Chembl4225782,0,Chemical synthesis of an indomethacin ester prodrug and its metabolic activation by human carboxylesterase 1,TRAIN,none,100,Raw microsomes,LC-UV,0,1,0,c1cc(Cl)ccc1C(=O)n2c(C)c(c(c23)cc(cc3)OC)CC(=O)OCC(C)(C)C,1,7.4193539476,-7.74659538,4.2101834877,-8.43207741,2.709,1.409,2.569,False,1.231995,1.3500682242,-1.254827,3.644584,-0.600893,0.605191,-0.536575,1.141766,30,15,32,16,1540,0,3,656,318,158,10119,2,48,22,12,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,10176,185,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,17,113,124,2465,22.23560366,8.72992768,5.00959884,67.09282191,238.5152135,58.53964629,48.63797905,18.02992409,8.01972435,9.88253262,10.55059766,0,0,0.73505591,0.44069919,0.29435394,0.17696132,0.10597443,0.06924197,10.6,0.62232552,0.31628901,0.1899799,0.08602391,0.04321691,0.0236276,164.33333333,2.21831146,2.20623447,2.21820385,1.58704998,1.67142938,0,1.71200445,14.10237407,22.05167728,13.83463503,10.44071767,8.37197962,7.33964859,75.17571515,1.73333333,114.35332626,405.60493827,0.54862289,24211.33333333,119.93207903,10283,8.97530864,0.94886703,6.47050706,66.14055732,0,0,0,0,0,0,0,0,459.26843946,1.99181777,6.27563408,31.15555556,6.45069719,5.66666667,0.25,0.01117658,0.08037825,0.06090856,0.0520331,0.03085,0.02076479,0.01822832,0.01359363,0.01068966,91.46797479,34.99458197,0.5,1.94754163,1.75609756,19.99703623,0.66666667,18.02992409,0,0,0,17.29597234,0,29.24122135,0,0,0,60.91741199,72.8173759,142.67724928,118.28928452,1,64.83333333,2039.93103448,2.87925988,69.91749362,1.5,0.13333333,1.13333333,15949.9382716,3.9049762,404.11111111,22.55167728,14.3910492,14.24288332,10.72939281,8.53864628,7.55372477,5.1590553,57.55692927,20.27981187,8,0.26823793,3.77777778,2.92361111,2.44555556,1.5425,0.91365079,0.76558957,0.54374528,0.31,4.547E-05,18.66976562,10.12124836,8.92905514,5.07541098,3.4141359,2.50452516,459.26843946,1912.18977591,1926.08122163,1912.19005413,2720.5189,2580.01751329,27.94533347,0.59575397,0.32772491,0.17023226,0.10635215,3.88183848,269.60513593,427.155035992,30,342.592,57.53,5.43202,181.0921157949,363.091841052,25,277.128,68.53,3.92732,148.9480937456,108.080989972,7,84.864,20.23,1.0248,40.4848939959,3.3594422215,3.2655542986,3.5714285714,3.3875432526,3.8322794692,25,15,27,16,898,0,3,476,228,132,5956,2,42,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,5974,158,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,17,78,92,1424,17.37113356,6.80958167,3.22168442,27.84881523,148.95353725,62.25677872,68.996029,9.01496204,8.01972435,9.88253262,10.55059766,0,0,0.72549855,0.44140454,0.28266602,0.17212484,0.10485523,0.06721141,9.12,0.58006497,0.29624083,0.15644743,0.08332321,0.04209579,0.02263084,113.92,2.38910921,2.37063484,2.39722933,1.7994221,1.88510253,0,1.75702893,11.91792266,18.13746372,11.02397486,9.12261642,7.65443158,6.51950645,54.6811283,1.344,73.85651092,371.60493827,0.50493649,17583,94.14260462,5036,8.97530864,0.8887225,4.73160611,51.15396935,0,0,0,0,0,0,0,0,345.52297688,2.62137796,5.9872034,20.784,5.36904709,4.74666667,0.2037037,0.01531914,0.07977208,0.06365741,0.0498916,0.03491192,0.02101846,0.01649244,0.01281397,0.00735577,78.03036829,33.98788475,0.6,1.9916788,1.80722892,17.22444751,0.66666667,24.36217171,0,0,5.01084028,17.29597234,0,29.24122135,0,0,0,29.08424736,76.53450833,69.39951416,94.59450133,1,54.83333333,1104.85057471,2.64888407,57.60863581,1.5,0.13333333,1.13333333,10417.82716049,2.86661055,368.11111111,18.63746372,12.20659779,11.43222315,9.41129155,7.82109825,6.73358263,5.1590553,47.78184675,15.27945551,5.5,0.10723396,3.11111111,2.67361111,2.04555556,1.43138889,0.73564626,0.4782809,0.26909329,0.095625,0.00018187,14.50162415,7.99850248,6.10144991,4.41613001,3.07299285,2.19519195,345.52297688,1048.53221289,1059.63519902,1043.56892494,1413.60273475,1348.88021135,23.65147533,0.58690476,0.34454617,0.19140354,0.11864574,3.48143782,214.03379263,6,0,5,0,20,0,0,24,16,24,57,0,3,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,106,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,6,6,28,5.96103896,1.60635947,5.29875826,39.24400668,89.56167625,12.15539682,5.01084028,0,0,0,0,0,0,0.86785113,0.51213203,0.41631622,0.35355339,0,0,2.66666667,0.77572006,0.43395623,0.38839629,0.15811388,0,0,9.33333333,3.29387794,3.29308974,3.29349822,2.68875185,2.77277262,18,3.16848987,2.56066017,5.20710678,2.91421356,1.06066017,0,0,8.23904679,0.44444444,-4.43414978,48,0.6952381,133,9.5,44,1,1.30186869,1.59592856,5.76042248,1.25162917,0,0,0,0,0,0,0,145.97192003,1.22916667,2.40277778,1.55555556,2,1.86666667,0.6,0,0.0952381,0,0,0,0,0,0,0,16.07106781,4.80555556,0,1.41421356,1.26315789,2.07944154,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,31.83316463,-3.71713243,80.68857716,16.28394114,0.5,13,28,0.91829583,7.83333333,0,0,0,178,1.37212871,30,5.20710678,2.56066017,2.91421356,1.06066017,0,0,0,7.08333333,3.67738297,3,0,0.66666667,0,0,0,0,0,0,0,0.35355339,4.65432038,2.16978116,2.71877405,0.47434165,0,0,145.97192003,26.875,26.8817734,26.87826262,33.37531172,32.28897686,5.30794855,0.59166667,0.2,0,0,1.43020607,17.6388095,5,0,0,0,0,0,15,3,30,0,15,6,1,0,0,3,0,0,0,-6.393,0,84.11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49,145970325,Chembl4225024,0,Chemical synthesis of an indomethacin ester prodrug and its metabolic activation by human carboxylesterase 1,TRAIN,none,100,Raw microsomes,LC-UV,1,1,0,c1cc(Cl)ccc1C(=O)n2c(C)c(c(c23)cc(cc3)OC)CC(=O)O[C@@H](CC)c4ccccc4,1,7.6153453631,-7.10845661,4.8830581606,-8.96276283,2.766,1.437,2.733,False,1.233615,1.3557740262,-1.191335,3.585733,-0.598856,0.598285,-0.471562,1.069847,34,21,37,22,2236,1,4,878,412,178,15464,3,57,24,12,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,1,21,14906,212,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,140,156,3498,23.90874974,10.35741712,5.00329704,46.66826331,236.9007359,106.72590638,48.63797905,18.02992409,11.94777794,9.88253262,10.55059766,0,0,0.7129974,0.4438447,0.27956577,0.17745878,0.11037672,0.07103543,12.11764706,0.59217257,0.31160638,0.16356048,0.08767739,0.04548639,0.02441619,205.76470588,1.85203122,1.84392144,1.85186069,1.30546529,1.37663257,0,1.43730097,16.42225395,24.24191173,14.53742003,12.59957316,10.4857882,8.7373575,75.42774941,1.77854671,212.25993511,457.60493827,0.44256062,37677.77777778,143.67590881,15937,10.47530864,0.93481913,7.28332041,78.32170264,0,0,0,0,0,0,0,0,489.34371694,2.01424549,6.42755527,37.16262976,7.11203945,6.23529412,0.17567568,0.00801358,0.07692308,0.05677388,0.04279762,0.02925439,0.01835514,0.01543438,0.01133852,0.00799437,105.29550239,37.17405304,0.61764706,2.04200552,1.88888889,24.27370235,0.75,18.02992409,0,0,0,17.29597234,0,29.24122135,0,0,0,84.1644299,86.29755436,110.109367,144.2052479,1,72.83333333,2890.02873563,3.04163998,81.38354619,1.33333333,0.0952381,1.0952381,23474.82716049,4.74470307,470.11111111,24.74191173,16.71092909,14.94566832,12.88824829,10.65245486,8.95143368,6.95081477,66.73156824,18.82779083,6.5,0.2965024,4,3.23611111,2.39666667,1.6675,0.95446712,0.7717191,0.54424918,0.34375772,5.36E-06,20.13386724,11.5294359,8.5051448,6.22509493,4.32120662,3.00319143,489.34371694,2710.31582633,2726.43803973,2710.4374006,3873.25183219,3672.12735485,31.13385833,0.57839636,0.35135679,0.19385659,0.1112869,4.30253445,325.54117661,475.155035992,34,381.416,57.53,6.53722,203.4193257721,363.091841052,25,277.544,68.53,3.92732,148.9480937456,156.080989972,11,123.592,20.23,2.13,62.8121039732,2.3263040625,2.2456469674,2.2727272727,3.3875432526,1.8438122066,25,15,27,16,898,0,3,476,228,132,5956,2,42,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,5974,158,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,17,78,92,1424,17.37113356,6.80958167,3.22168442,27.84881523,148.95353725,62.25677872,68.996029,9.01496204,8.01972435,9.88253262,10.55059766,0,0,0.72549855,0.44140454,0.28266602,0.17212484,0.10485523,0.06721141,9.12,0.58006497,0.29624083,0.15644743,0.08332321,0.04209579,0.02263084,113.92,2.38910921,2.37063484,2.39722933,1.7994221,1.88510253,0,1.75702893,11.91792266,18.13746372,11.02397486,9.12261642,7.65443158,6.51950645,54.6811283,1.344,73.85651092,371.60493827,0.50493649,17583,94.14260462,5036,8.97530864,0.8887225,4.73160611,51.15396935,0,0,0,0,0,0,0,0,345.52297688,2.62137796,5.9872034,20.784,5.36904709,4.74666667,0.2037037,0.01531914,0.07977208,0.06365741,0.0498916,0.03491192,0.02101846,0.01649244,0.01281397,0.00735577,78.03036829,33.98788475,0.6,1.9916788,1.80722892,17.22444751,0.66666667,24.36217171,0,0,5.01084028,17.29597234,0,29.24122135,0,0,0,29.08424736,76.53450833,69.39951416,94.59450133,1,54.83333333,1104.85057471,2.64888407,57.60863581,1.5,0.13333333,1.13333333,10417.82716049,2.86661055,368.11111111,18.63746372,12.20659779,11.43222315,9.41129155,7.82109825,6.73358263,5.1590553,47.78184675,15.27945551,5.5,0.10723396,3.11111111,2.67361111,2.04555556,1.43138889,0.73564626,0.4782809,0.26909329,0.095625,0.00018187,14.50162415,7.99850248,6.10144991,4.41613001,3.07299285,2.19519195,345.52297688,1048.53221289,1059.63519902,1043.56892494,1413.60273475,1348.88021135,23.65147533,0.58690476,0.34454617,0.19140354,0.11864574,3.48143782,214.03379263,10,6,10,6,72,1,1,90,47,44,432,1,11,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,504,48,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,6,17,16,121,7.29072907,3.37515548,1.83499297,18.81944808,87.94719865,60.34165691,5.01084028,0,3.92805359,0,0,0,0,0.73973412,0.48425353,0.31530186,0.22132274,0.14546684,0.10122216,4.7,0.6118422,0.35729127,0.19456081,0.11221745,0.06506359,0.03721005,24.2,2.79648949,2.79618287,2.79634178,2.54129213,2.5794546,0,2.23953881,4.84253526,7.39734123,3.78362227,3.09851832,2.03653572,1.41711029,12.30412774,0.76,0,100,0.38786135,1011,22.38333333,263,2.5,1.07187381,2.46073442,13.75973684,0,0,0,0,0,0,0,0,176.04719751,1.62388889,3.32925926,3.76,3,2.68888889,0.15,0,0.09259259,0.03977273,0.02730159,0.03819444,0.04,0,0,0,29.6325618,6.65851852,0.6,1.88817502,1.76470588,6.35610766,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,55.08018253,9.76304603,40.70985284,49.61074657,1,21,98.83333333,1.84643934,16.84761905,1,0,1,806,1.96364217,95,7.39734123,4.84253526,3.78362227,3.09851832,2.03653572,1.41711029,1.79175947,14.8475,4.44271917,1.5,0,1.11111111,0.4375,0.19111111,0.15277778,0.04,0,0,0,0.04166667,6.11842199,3.5729127,2.33472967,1.57104428,0.91089024,0.5209407,176.04719751,97.875,97.8877942,97.88116273,110.15336658,108.10140073,10.02804405,0.54380952,0.32242965,0.15094653,0.07014896,2.17008201,46.63674099,5,0,0,0,0,0,21,5,34,0,21,7,1,1,0,1,1,1,0,-7.773,0,64.719,283.412,0,0.0025180962,382.763,68.304,100,2410.849,3157.045,-0.389,-6.892,1.07,-0.692,15.721,6.403,20.851,8.839,-7.585,52.108,802.425,0,0,71.532,5.75,0,0,0,0.7815838,1476.803,1,-6.451,2.766,1,1,-8.714,1.255,1.222,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,3,4
50,42605758,SCHEMBL3054028,0,Monocyte and macrophage selective anti-inflammatory kinase inhibitors,TRAIN,none,151.8,Monocyte,LC-MS,0,1,0,CC(C)C[C@@H](C(=O)OC1CCCC1)NCCC2=CC(=C(C(=C2)F)N3C(=O)C=CC(=C3N)C(=O)C4=C(C=C(C=C4)F)F)F,1,4.6924697122,-9.12889957,8.1604449634,-9.7806406,2.805,1.432,2.672,False,1.235787,1.3532571226,-4.310756,3.258877,-0.786439,0.532994,-0.471549,1.004543,42,23,45,23,3822,1,4,1432,678,218,30222,4,69,28,16,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,29184,256,0,0,0,0,0,0,0,48,0,0,0,0,84,0,18,84,0,0,0,0,156,0,60,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,23,239,224,6930,31.16291422,13.46506014,7.36268667,69.27432062,241.9988484,80.5593066,95.13191971,9.01496204,7.91988541,28.31127794,0,0,74.87444803,0.72741221,0.44345123,0.2910435,0.1790154,0.11801697,0.07268662,16.14285714,0.55880989,0.31094545,0.17220364,0.08852765,0.04840934,0.02424284,330,1.68055645,1.67836844,1.68169882,1.23433963,1.30780316,0,1.31061701,19.95530525,30.55131281,18.62678427,14.85827859,12.86385023,9.23120073,198.38474871,2.66666667,346.24502161,695,0.49074209,92264,187.91645496,41601,16.75,0.93283635,9.99072653,105.39495846,0,0.02496178,0,0,0,0,0,0,607.06000697,2.82120285,7.30815241,58.9047619,9.41197991,8.04878049,0.21111111,0.00869123,0.07986111,0.06209742,0.04735921,0.02396322,0.02103157,0.01568287,0.01245284,0.00849151,126.9872798,95.32369,0.54761905,1.97896709,1.8,28.66815151,1,9.03992383,45.67816533,20.55425335,0,7.3045406,27.60634502,55.27001911,67.88160366,0,0,32.89209463,61.12609614,183.89369788,95.83822919,0.90909091,95.5,5777.83333333,3.398303,101.20488308,1,0,1,51812,6.83093186,613,30.55131281,19.95530525,18.62678427,14.85827859,12.86385023,9.23120073,6.98471632,82.44694909,28.42661464,9.5,0.38241404,5.11111111,4.28472222,3.45722222,1.70138889,1.32498866,0.94097222,0.7347175,0.44155864,6E-07,23.47001535,13.99254518,11.02103308,7.34779511,5.2766178,3.07884029,607.08496875,5443.92261905,5451.50510609,5439.22305942,7546.55866483,7095.8432744,37.6969393,0.58922902,0.34346809,0.1896185,0.09669828,4.92400283,419.21675912,588.2479958681,42,453.992,108,5.2397,240.2285754692,536.1904809921,37,395.368,119,3.8385,209.0903845734,115.065339908,7,78.304,20.23,0.9213,39.4790628424,4.6598783041,5.0491418063,5.2857142857,5.8823529412,4.166395311,37,18,39,18,2805,1,3,1101,535,190,19609,3,63,24,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,19607,223,0,0,0,0,0,0,0,48,0,0,0,0,84,0,18,84,0,0,0,0,156,0,60,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,18,183,190,4788,27.80250792,11.51693245,6.32286638,43.29957124,168.72111329,80.5593066,115.48996966,0,7.91988541,28.31127794,0,0,74.87444803,0.74157915,0.44614519,0.2947738,0.17800676,0.11689601,0.07262917,14.45945946,0.54332982,0.29384177,0.16099854,0.08023922,0.04285036,0.02296266,258.81081081,2.09685244,2.09392414,2.10435897,1.60504974,1.69517907,0,1.59420873,17.39966236,27.43842863,16.50733261,12.81648655,10.98822474,8.20709566,199.17195565,2.52593134,180.49484,659,0.53043163,71590,158.08481449,25939,16.75,0.88152531,8.6540434,88.89840393,0,0.02496178,0,0,0,0,0,0,519.15061038,2.83407404,7.06085514,49.45069394,8.40866849,7.18918919,0.23076923,0.00950119,0.08730159,0.06448413,0.05018803,0.02515938,0.02255887,0.017928,0.01308097,0.00946023,111.41427614,92.90934518,0.48648649,1.91832833,1.72093023,24.10380332,1,15.37217145,45.67816533,20.55425335,5.01084028,7.3045406,27.60634502,55.27001911,67.88160366,0,0,21.22210975,49.45611125,118.75793333,85.06147901,0.9,85.5,3947.33333333,3.28085211,87.55973925,1,0,1,37940,5.80688753,567,27.43842863,17.39966236,16.50733261,12.81648655,10.98822474,8.20709566,5.37527841,71.48150441,27.59922641,9,0.31353943,4.88888889,4.0625,3.26222222,1.53472222,1.17306122,0.87847222,0.6409675,0.41625,5.83E-06,20.10320326,11.45982899,9.01591851,5.77722367,4.02793372,2.59478075,519.17557217,3682.30952381,3687.87970304,3664.54598587,4894.90661452,4613.94521235,33.84041911,0.59317889,0.34410032,0.18616697,0.09885523,4.42725704,350.41889988,6,5,6,5,10,0,1,29,15,26,95,1,2,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,126,27,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,5,7,4,26,4.12879495,1.60635947,0.95876952,25.97474938,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.73429623,0.48230781,0.34137554,0.23483526,0.16141945,0.14433757,2.5,0.64216516,0.42911591,0.27689722,0.18924221,0.12918029,0.06454972,8.66666667,2.26617896,2.26566301,2.2659304,1.86907709,1.92445953,0,2.18410557,2.89384685,4.40577739,2.38962877,1.64384685,1.12993613,0.28867513,5.71391172,0.5,0,50,0.34126984,187,10.16666667,39,1,1.28734774,1.10538814,5.60115572,0,0,0,0,0,0,0,0,120.13585403,1.28703704,2.72916667,1,1.86189867,1.73333333,0.16666667,0,0.06349206,0.11111111,0,0,0,0,0,0,17.94043137,5.45833333,0.83333333,1.90636859,1.8,3.87120101,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,11.66998488,11.66998488,65.13576454,10.77675019,0.5,13,19,1,8.66666667,1,0,1,194,0.95617236,39,4.40577739,2.89384685,2.38962877,1.64384685,1.12993613,0.28867513,1.60943791,7.97222222,1.89301847,1,0,0.44444444,0.22222222,0,0,0,0,0,0,0.14433757,3.85299099,2.57469547,1.93828056,1.32469547,0.90426202,0.12909944,120.135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51,44422339,Butan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate,0,"Design of bioavailable derivatives of 12-(3-adamantan-1-yl-ureido)dodecanoic acid, a potent inhibitor of the soluble epoxide hydrolase",EXT_A,none,1.85,recombinant,LC-MS,1,1,0,CCC(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(C1)CC(C3)C2,1,15.1558362026,-7.69309378,4.0255952355,-7.56994104,2.602,1.352,2.563,False,1.231941,1.353551883,1.113236,5.183739,-0.668864,0.608252,-0.521927,1.130179,32,10,34,12,2054,1,3,1214,569,158,19238,1,41,18,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,6,6,18632,177,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,60,0,0,0,0,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,22,11,18,211,194,4403,25.54334048,12.97433111,8.66368372,133.18775188,384.47403381,9.16456975,54.44834685,9.01496204,0,0,0,0,0,0.712917,0.45520869,0.30431177,0.19041596,0.12156227,0.0738788,17.78125,0.64881463,0.40390534,0.24932204,0.15410779,0.0937377,0.05767264,275.1875,1.15448067,1.15365173,1.1543258,0.9166084,0.95623713,0,1.09493798,15.47709551,22.81334402,13.69402945,10.09204605,8.75248364,6.50133455,83.61621794,2.88476562,218.97778335,298,0.39160505,32840,114.0047472,30447,5,1.21171602,10.35649241,77.82588059,0,0,0,0,0,0,0,0,590.28966433,1.70872606,5.4467725,43.4609375,10.67207314,8.87701613,0.22058824,0.00506442,0.0345679,0.05640244,0.02148148,0.01680108,0.01460943,0.00895833,0.00718065,0.00595109,95.66879515,26.84948879,0.3125,2.0222067,1.91044776,22.53405888,0.33333333,9.01496204,14.02556264,0,0,19.02416519,0,31.34200671,11.49611477,0,0,51.45600196,66.30277687,376.85132396,10.77675019,1,68,4158.5,3.46501827,66.97743266,3,1.2,1.8,24408,10.61909706,283,22.81334402,15.47709551,13.69402945,10.09204605,8.75248364,6.50133455,4.85203026,56.36206548,16.28931255,7.5,0.1114172,1.55555556,2.3125,0.77333333,0.52083333,0.42367347,0.22395833,0.1723356,0.136875,1.279E-05,20.76206801,13.7327816,11.21949198,8.16771305,6.74911408,5.07519232,590.28966433,4167.30357143,4170.18160728,4167.87039316,5271.68304239,5052.26884736,31.87792558,0.56011905,0.29871453,0.15984622,0.08331068,4.69129267,249.5032398,448.366493396,32,379.008,67.43,6.4971,195.7465663384,380.30897852,28,327.144,78.43,5.24,169.9674864035,78.100649908,6,72.136,20.23,0.7772,34.1199518815,4.869472648,4.535100366,4.6666666667,3.8769154721,6.7421513124,28,10,30,12,1422,0,3,929,432,140,12770,1,35,17,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,6,6,12382,157,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,60,0,0,0,0,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,18,157,158,2909,21.62664826,10.62787102,7.04570308,103.49587007,311.19629869,9.16456975,74.80639681,0,0,0,0,0,0,0.70792072,0.45150813,0.30583956,0.1845731,0.118801,0.07198282,15.42857143,0.62559201,0.39412856,0.24761264,0.15467892,0.09680835,0.05837178,207.78571429,1.20270431,1.20173855,1.185697,0.96781093,1.00953527,0,1.14107766,13.54524386,19.82178019,12.23358231,8.67493576,7.8408657,5.97457446,67.33941961,2.54081633,161.83136946,272,0.3814373,24884,96.11958364,17624,5,1.18238567,8.20875816,64.63759707,0,0,0,0,0,0,0,0,498.66313531,2.3470131,5.37114121,34.84183673,9.24948161,7.6957672,0.21666667,0.00527157,0.02777778,0.05535714,0.02044444,0.0178953,0.01531429,0.00917659,0.00738221,0.00615132,83.83853893,25.74383533,0.35714286,2.0463161,1.94219653,20.04915224,0.33333333,15.34720967,14.02556264,0,5.01084028,19.02416519,0,31.34200671,11.49611477,0,0,40.84494709,49.85672955,311.71555942,0,0.9,60,2700.5,3.22290749,58.26659007,3,1.2,1.8,17366,8.92353522,250,19.82178019,13.54524386,12.23358231,8.67493576,7.8408657,5.97457446,4.85203026,49.25687735,12.91959039,6.5,0.09488828,1.11111111,1.9375,0.61333333,0.46527778,0.38285714,0.19270833,0.14764424,0.116875,4.43E-05,17.51657626,11.82385666,9.90450541,7.2699091,6.38935123,4.84485783,498.66313531,2760.73214286,2762.7749372,2820.7420944,3398.91197007,3264.46001346,28.34570319,0.56096939,0.28719868,0.15819123,0.08514522,4.31474568,212.29161801,5,0,4,0,11,1,0,19,13,16,36,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,68,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,5,4,18,4.96103896,2.21349798,3.96103896,29.69188181,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.85689141,0.5675139,0.45052379,0.40824829,0,0,2.6,0.74633413,0.48772606,0.31431741,0.29541124,0,0,7.2,2.67020113,2.66936892,2.66980019,2.06847157,2.14794823,11,2.53953886,2.27005561,4.28445705,1.80209514,0.81649658,0,0,4.88455347,0.48,-3.48876047,40,0.48611111,84,6.66666667,28,1,1.46317817,2.19624994,4.23754374,1.37095059,0,0,0,0,0,0,0,123.85298645,1.44907407,2.36111111,1.36,1.94935887,1.8,0.375,0,0.11111111,0,0,0,0,0,0,0,14.19768393,4.72222222,0,1.43096908,1.30434783,1.79175947,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,10.61105488,16.44604732,65.13576454,10.77675019,0.5,11,18,0.97095059,5.66666667,0,0,0,124,1.54200312,26,4.28445705,2.27005561,1.80209514,0.81649658,0,0,0,5.22222222,2.80360216,1.5,0,0.44444444,0,0,0,0,0,0,0,0.40824829,3.73167065,1.95090423,1.25726966,0.59082248,0,0,123.85298645,17.125,17.1302682,17.1275376,22.180798,21.33587089,4.30149493,0.51666667,0.2,0,0,1.40069318,11.50535617,5,0,1,0,0,0,10,1,32,10,10,15,1,4,-2,1,1,1,0.0058572,-5.954,0,104.829,860.963,0,2.90070134229647E-06,0,81.234,100,725.582,496.933,-1.715,-4.801,1.406,-2.011,16.029,6.741,20.698,7.629,-9.178,52.215,965.792,17.728,0,0,4,0,0,2,0.7130272,1699.171,0,-6.773,2.602,0,0,-5.699,1.121,1.125,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,2,13
52,11362548,Propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate,0,"Design of bioavailable derivatives of 12-(3-adamantan-1-yl-ureido)dodecanoic acid, a potent inhibitor of the soluble epoxide hydrolase",TRAIN,none,1.92,recombinant,LC-MS,0,1,0,CC(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(C1)CC(C3)C2,1,15.5922604519,-7.9899168,3.9970640475,-7.76226902,2.586,1.344,2.526,False,1.231909,1.3540995754,1.072217,5.131568,-0.674872,0.613492,-0.523194,1.136686,31,10,33,12,1889,0,3,1130,529,154,17489,1,39,18,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,6,6,16941,172,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,60,0,0,0,0,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,18,197,177,3998,24.56226579,12.23949457,8.41126543,127.35275944,368.19009267,9.16456975,54.44834685,9.01496204,0,0,0,0,0,0.71310443,0.45269972,0.30851037,0.18557173,0.12258687,0.07268994,17.06451613,0.64693423,0.39984172,0.2511223,0.14955521,0.09442648,0.05813378,257.93548387,1.16294092,1.16208232,1.16278616,0.92519374,0.96528875,0,1.10285315,14.93909071,22.10623724,13.57445629,9.46415822,8.7036681,6.25133455,78.22734539,2.77211238,204.32065148,294,0.39812274,30679,109.43889787,26843,5,1.19952516,9.69773286,74.51261455,0,0,0,0,0,0,0,0,568.17073075,1.72664273,5.43137887,41.34859521,10.33711343,8.59784946,0.22727273,0.00530558,0.03030303,0.05929487,0.01980952,0.01795977,0.0151312,0.0093316,0.00749285,0.00622159,92.44076634,26.11620248,0.32258065,2.02292713,1.90769231,21.8409117,0.33333333,9.01496204,14.02556264,0,0,19.02416519,0,31.34200671,11.49611477,0,0,40.84494709,71.0788393,360.56738283,10.77675019,0.90909091,66,3762.5,3.34212636,64.79912093,3,1.2,1.8,22501,10.23029423,278,22.10623724,14.93909071,13.57445629,9.46415822,8.7036681,6.25133455,4.85203026,54.59370364,15.98978626,7.5,0.1114172,1.33333333,2.3125,0.69333333,0.52083333,0.42367347,0.22395833,0.1723356,0.136875,1.808E-05,20.05496123,13.1947768,11.04938126,7.62731589,6.70428034,4.99950496,568.17073075,3784.16071429,3786.82993976,3784.66840459,4771.99027431,4573.81663889,31.0168436,0.56259601,0.28838515,0.16158066,0.08155916,4.59505923,240.05052045,434.350843332,31,366.32,67.43,6.107,189.381624224,379.30897852,28,326.376,78.43,5.24,169.9674864035,63.077499844,5,58.992,20.23,0.3871,27.7550097671,6.0133800398,5.532546786,5.6,3.8769154721,13.5365538621,28,10,30,12,1422,0,3,929,432,140,12770,1,35,17,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,6,6,12382,157,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,60,0,0,0,0,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,18,157,158,2909,21.62664826,10.62787102,7.04570308,103.49587007,311.19629869,9.16456975,74.80639681,0,0,0,0,0,0,0.70792072,0.45150813,0.30583956,0.1845731,0.118801,0.07198282,15.42857143,0.62559201,0.39412856,0.24761264,0.15467892,0.09680835,0.05837178,207.78571429,1.20270431,1.20173855,1.17849392,0.96781093,1.00953527,0,1.14107766,13.54524386,19.82178019,12.23358231,8.67493576,7.8408657,5.97457446,67.33941961,2.54081633,161.83136946,272,0.3814373,24884,96.11958364,17624,5,1.18238567,8.20875816,64.63759707,0,0,0,0,0,0,0,0,498.66313531,2.3470131,5.37114121,34.84183673,9.24948161,7.6957672,0.21666667,0.00527157,0.02777778,0.05535714,0.02044444,0.0178953,0.01531429,0.00917659,0.00738221,0.00615132,83.83853893,25.74383533,0.35714286,2.0463161,1.94219653,20.04915224,0.33333333,15.34720967,14.02556264,0,5.01084028,19.02416519,0,31.34200671,11.49611477,0,0,40.84494709,49.85672955,311.71555942,0,0.9,60,2700.5,3.22290749,58.26659007,3,1.2,1.8,17366,8.92353522,250,19.82178019,13.54524386,12.23358231,8.67493576,7.8408657,5.97457446,4.85203026,49.25687735,12.91959039,6.5,0.09488828,1.11111111,1.9375,0.61333333,0.46527778,0.38285714,0.19270833,0.14764424,0.116875,4.43E-05,17.51657626,11.82385666,9.90450541,7.2699091,6.38935123,4.84485783,498.66313531,2760.73214286,2762.7749372,2847.26671732,3398.91197007,3264.46001346,28.34570319,0.56096939,0.28719868,0.15819123,0.08514522,4.31474568,212.29161801,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.96103896,1.29875826,0,23.85688937,56.99379398,15.87252925,5.01084028,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.75614097,0.47096648,0.36458268,0,0,0,4.5,2.51291758,2.51168221,2.51232237,1.71595578,1.81098945,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.56292463,0.375,-2.24889726,36,0.5,43,4.5,12,1,1.41289943,1.28610802,2.57403127,0.81127812,0,0,0,0,0,0,0,101.73405288,1.5,2.05555556,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,10.96965511,4.11111111,0,1.31607401,1.2,1.09861229,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,21.22210975,51.48660303,8.14197057,1,9,9,0.81127812,4,0,0,0,80,1,21,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,3.02456386,1.41289943,1.09374805,0,0,0,101.73405288,8.375,8.378763,8.37681257,11.98628429,11.38276492,2.89383797,0.5,0,0,0,1.22474487,7.34846923,5,0,1,0,0,0,10,1,31,10,10,14,1,3,-2,1,1,1,0.0060558,-5.666,0,111.26,822.86,0,5.94448236001935E-06,0,80.921,100,589.204,426.955,-1.712,-4.69,1.285,-2.226,15.407,6.317,20.303,8.091,-8.638,50.473,934.12,21.426,0,0,4,0,0,2,0.7198702,1639.6,0,-6.14,2.586,0,0,-5.759,1.095,1.111,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,1,13
53,16066763,12-(3-Adamantan-1-yl-ureido)-dodecanoic acid isobutyl ester,0,"Design of bioavailable derivatives of 12-(3-adamantan-1-yl-ureido)dodecanoic acid, a potent inhibitor of the soluble epoxide hydrolase",EXT_A,none,1.67,recombinant,LC-MS,0,1,0,CC(C)COC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(C1)CC(C3)C2,1,3.5510919447,-7.82638407,4.0558508355,-7.6681509,2.581,1.345,2.475,False,1.233436,1.3482177754,1.173009,5.20114,-0.674752,0.602496,-0.515976,1.118472,32,10,34,12,2076,0,3,1216,570,158,19358,1,40,18,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,6,6,18746,176,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,60,0,0,0,0,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,22,11,18,212,192,4430,25.54334048,12.97433111,9.00729702,133.18775188,384.47403381,9.16456975,54.44834685,9.01496204,0,0,0,0,0,0.712917,0.4540909,0.30924676,0.18898463,0.12032772,0.0751318,17.8125,0.64881463,0.401647,0.25750281,0.15072735,0.09456683,0.05751211,276.875,1.1481904,1.14737013,1.14803732,0.9127368,0.95201712,0,1.08929852,15.43909071,22.81334402,13.9161043,9.82720099,8.54326782,6.68672996,83.36568676,2.91015625,220.39954604,298,0.38913955,33000,113.64924637,30843,5,1.204941,10.35649241,77.90246102,0,0,0,0,0,0,0,0,590.28966433,1.70932791,5.44512852,44.234375,10.74409065,8.93145161,0.22058824,0.00506442,0.0345679,0.0515625,0.02438095,0.01627604,0.01460943,0.00895833,0.00718065,0.00595109,95.53251805,26.68876241,0.3125,2.0222067,1.91044776,22.53405888,0.33333333,9.01496204,14.02556264,0,0,19.02416519,0,31.34200671,11.49611477,0,0,62.06705684,50.91565956,368.7093534,23.69478319,1,68,4185.5,3.46501827,66.77807605,3,1.2,1.8,24542,10.66055125,278,22.81334402,15.43909071,13.9161043,9.82720099,8.54326782,6.68672996,4.85203026,56.22873876,16.36406059,7.5,0.1114172,1.55555556,2.0625,0.85333333,0.52083333,0.42367347,0.22395833,0.1723356,0.136875,1.279E-05,20.76206801,13.65599797,11.58762642,7.83782208,6.71424477,5.11857738,590.28966433,4194.30357143,4197.18160728,4194.87039316,5298.68304239,5079.26884736,31.92074443,0.56168155,0.28796417,0.15476492,0.08686705,4.7105656,248.59728047,448.366493396,32,378.904,67.43,6.3546,195.7465663384,380.30897852,28,326.704,78.43,5.24,169.9674864035,78.100649908,6,71.952,20.23,0.6347,34.1199518815,4.869472648,4.5405826106,4.6666666667,3.8769154721,8.2558689144,28,10,30,12,1422,0,3,929,432,140,12770,1,35,17,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,6,6,12382,157,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,60,0,0,0,0,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,18,157,158,2909,21.62664826,10.62787102,7.04570308,103.49587007,311.19629869,9.16456975,74.80639681,0,0,0,0,0,0,0.70792072,0.45150813,0.30583956,0.1845731,0.118801,0.07198282,15.42857143,0.62559201,0.39412856,0.24761264,0.15467892,0.09680835,0.05837178,207.78571429,1.20270431,1.20173855,1.185697,0.96781093,1.00953527,0,1.14107766,13.54524386,19.82178019,12.23358231,8.67493576,7.8408657,5.97457446,67.33941961,2.54081633,161.83136946,272,0.3814373,24884,96.11958364,17624,5,1.18238567,8.20875816,64.63759707,0,0,0,0,0,0,0,0,498.66313531,2.3470131,5.37114121,34.84183673,9.24948161,7.6957672,0.21666667,0.00527157,0.02777778,0.05535714,0.02044444,0.0178953,0.01531429,0.00917659,0.00738221,0.00615132,83.83853893,25.74383533,0.35714286,2.0463161,1.94219653,20.04915224,0.33333333,15.34720967,14.02556264,0,5.01084028,19.02416519,0,31.34200671,11.49611477,0,0,40.84494709,49.85672955,311.71555942,0,0.9,60,2700.5,3.22290749,58.26659007,3,1.2,1.8,17366,8.92353522,250,19.82178019,13.54524386,12.23358231,8.67493576,7.8408657,5.97457446,4.85203026,49.25687735,12.91959039,6.5,0.09488828,1.11111111,1.9375,0.61333333,0.46527778,0.38285714,0.19270833,0.14764424,0.116875,4.43E-05,17.51657626,11.82385666,9.90450541,7.2699091,6.38935123,4.84485783,498.66313531,2760.73214286,2762.7749372,2820.7420944,3398.91197007,3264.46001346,28.34570319,0.56096939,0.28719868,0.15819123,0.08514522,4.31474568,212.29161801,5,0,4,0,11,0,0,19,13,16,36,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,68,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,5,4,18,4.96103896,2.21349798,3.96103896,29.69188181,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.85689141,0.5675139,0.45052379,0.40824829,0,0,2.6,0.74633413,0.46979415,0.39410526,0.18257419,0,0,7.2,2.66468403,2.66389093,2.66430195,2.07961237,2.15802039,11,2.53953886,2.27005561,4.28445705,1.80209514,0.81649658,0,0,4.62219992,0.48,-3.48876047,40,0.48611111,92,6.66666667,28,1,1.40938245,2.19624994,4.23754374,1.37095059,0,0,0,0,0,0,0,123.85298645,1.19444444,2.14351852,1.36,1.94935887,1.8,0.375,0,0.11111111,0,0,0,0,0,0,0,14.32744044,4.28703704,0,1.43096908,1.30434783,1.79175947,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,21.22210975,1.05893001,64.40463603,16.28394114,0.5,11,18,0.97095059,5.66666667,0,0,0,128,1.54200312,22,4.28445705,2.27005561,1.80209514,0.81649658,0,0,0,5.22222222,2.80360216,1.5,0,0.44444444,0,0,0,0,0,0,0,0.40824829,3.73167065,1.87917659,1.57642104,0.36514837,0,0,123.85298645,17.125,17.1302682,17.1275376,22.180798,21.33587089,4.30149493,0.51666667,0.2,0,0,1.40069318,11.50535617,5,0,1,0,0,0,10,1,32,10,10,15,1,4,-2,1,1,1,0.0057701,-5.954,0,103.815,876.564,0,1.58180937379296E-06,0,81.933,100,747.754,508.977,-1.732,-4.929,1.431,-1.993,16.234,6.809,20.658,7.625,-9.46,52.61,980.379,17.295,0,0,4,0,0,2,0.7051368,1709.044,0,-6.269,2.581,0,0,-5.728,1.134,1.112,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,1,0,0,0,0,0,2,13
54,45375806,Sofosbuvir,0,Mechanism of activation of PSI-7851 and its diastereoisomer PSI-7977,TRAIN,none,100,recombinant,LC-UV,0,1,0,C[C@@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3,1,14.7312935617,-8.06731033,3.6276379367,-8.74448872,2.819,1.437,2.618,False,1.234209,1.356236517,-1.013238,3.91023,-0.596434,0.575575,-0.518645,1.09422,36,17,38,17,2526,6,3,931,451,188,17223,3,58,25,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,17146,219,0,0,0,0,0,0,0,0,0,0,0,0,15,0,18,157,15,0,0,0,57,0,240,38,0,0,0,6,0,0,0,0,0,0,0,0,16,8,17,161,165,4161,28.10921951,11.28751642,6.85820649,67.06137245,228.32513023,78.88518814,121.01920834,38.68386522,-1.44152181,5.39853198,0,0,0,0.7409166,0.4426322,0.29673958,0.18350686,0.11521878,0.07329411,12.52777778,0.58375913,0.33364741,0.18514769,0.09998919,0.05713294,0.03178544,231.16666667,2.41398399,2.08286035,2.42038403,1.21400424,1.20425784,0,1.67925116,16.82002343,26.67299763,16.61741639,12.66197351,10.02403419,7.54929337,150.41898306,1.72067901,172.05381632,615.30864198,0.60934853,57515.88888889,153.53443501,19841,15.36728395,1.00094222,8.81342435,84.78975273,0,0,0,0,0,0,0,0,537.93177455,5.10921952,7.43012161,38.22222222,7.50883078,6.6047619,0.28947368,0.0094277,0.09920635,0.0730364,0.05106151,0.0234887,0.02538339,0.01433937,0.01403727,0.00989416,116.0774673,81.79765896,0.47222222,1.91888381,1.728,23.46277214,1,34.42777291,14.46547911,9.35794642,5.01084028,16.38531811,17.3997537,52.58572414,56.82457537,0,0,26.68147659,60.23187056,117.38954437,127.17147297,1,83.66666667,3663.66666667,2.98811007,85.18850986,1,0,1,31677.75308642,5.09687906,480.22222222,26.92299763,17.60035352,17.85187062,13.83404347,11.37446604,8.78676068,5.19295685,69.57420471,25.36230623,11,0.42424651,5.55555556,4.23611111,2.85944444,1.38583333,1.37070295,0.80300454,0.72993827,0.52439043,8.04E-06,21.01532879,12.67860145,10.36827067,6.89925439,4.97056545,3.2739001,537.93177455,2897.25,3329.45451525,2889.88110885,5744.1046704,5752.32514829,32.67942065,0.59940476,0.33606874,0.17005629,0.09159311,4.33039256,340.18592732,529.162544358,36,394.4,158.18,1.6565,205.4787673423,475.120679546,33,354.552,169.18,0.7895,186.0646295218,61.063791622,5,59.032,20.23,0.3871,27.7550097671,7.7807267928,6.0060983873,6.6,8.3628274839,2.0395246706,33,17,35,17,1888,6,3,805,388,174,13598,3,54,24,13,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,13498,204,0,0,0,0,0,0,0,0,0,0,0,0,15,0,18,157,15,0,0,0,57,0,240,38,0,0,0,6,0,0,0,0,0,0,0,0,15,8,17,140,139,3254,25.16096909,9.79937712,5.7250446,43.20448308,171.33133626,78.88518814,141.37725829,29.66890318,-1.44152181,5.39853198,0,0,0,0.73904668,0.4407479,0.2933577,0.18439155,0.11213178,0.07265203,11.75757576,0.55990739,0.32307661,0.17732436,0.10098878,0.05733014,0.03095279,197.21212121,2.42447275,2.09063604,2.37913828,1.22322024,1.20993465,0,1.66770907,15.42617658,24.38854058,15.25460033,11.98545063,9.08267413,7.11989857,132.42742446,1.6584022,143.6788042,593.30864198,0.61186734,50700.66666667,136.50867188,14622,15.36728395,0.96922983,7.47157045,75.46071323,0,0,0,0,0,0,0,0,468.42417911,5.14580619,7.29215824,32.46097337,7.01594504,6.16287879,0.28571429,0.00911787,0.1025641,0.07150206,0.05238889,0.02463477,0.02464158,0.01607822,0.01512346,0.0101021,107.47523989,80.49617297,0.51515152,1.92841294,1.73684211,21.67101267,1,40.76002054,14.46547911,9.35794642,10.02168056,16.38531811,17.3997537,52.58572414,56.82457537,0,0,26.68147659,39.00976081,68.53772096,116.39472278,0.875,77.66666667,2811.26666667,2.87694602,77.64399212,1,0,1,26337.30864198,4.86611545,452.22222222,24.63854058,16.20650667,16.48905456,13.1575206,10.45036488,8.37497628,5.19295685,63.6550294,22.55134846,10,0.30088971,5.33333333,3.86111111,2.61944444,1.33027778,1.20743764,0.77175454,0.68055556,0.43439043,1.969E-05,18.47694382,11.30768131,9.22086682,6.56427069,4.64374117,3.03337384,468.42417911,2227.01071429,2570.23478144,2291.91137938,4405.09468874,4433.8245457,30.36938857,0.602886,0.34439823,0.16688648,0.09310491,4.10635774,303.97840025,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.96103896,1.29875826,0,23.85688937,56.99379398,15.87252925,5.01084028,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.75614097,0.47096648,0.36458268,0,0,0,4.5,2.51291758,2.51168221,2.51232237,1.71595578,1.81098945,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.56292463,0.375,-2.24889726,36,0.5,43,4.5,12,1,1.41289943,1.28610802,2.57403127,0.81127812,0,0,0,0,0,0,0,101.73405288,1.5,2.05555556,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,10.96965511,4.11111111,0,1.31607401,1.2,1.09861229,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,21.22210975,51.48660303,8.14197057,1,9,9,0.81127812,4,0,0,0,80,1,21,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,3.02456386,1.41289943,1.09374805,0,0,0,101.73405288,8.375,8.378763,8.37681257,11.98628429,11.38276492,2.89383797,0.5,0,0,0,1.22474487,7.34846923,12,0,0,0,0,0,17,4,36,4,17,10,2,0,-2,2,2,0,0.0364086,-4.744,0,206.718,348.018,0,0.102182221,124.463,166.718,43.234,108.54,65.202,-1.785,-4.22,-0.583,-3.931,14.315,0.986,29.312,20.552,-2.784,46.297,708.831,0,28.169,29.632,14.9,0,0,3,0.8705765,1441.375,0,-6.811,2.819,1,1,-7.436,1.241,1.241,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,9
55,10099576,Atorvastatin Methyl Ester,0,Synthesis and evaluation of atorvastatin esters as prodrugs metabolically activated by human carboxylesterases,TRAIN,none,13000,recombinant,LC-UV,0,1,0,CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OC)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4,1,6.8875754805,-6.74111176,13.5207406972,-8.97277451,2.554,1.336,2.299,False,1.233872,1.3483438248,-0.360382,4.226609,-0.669692,0.599935,-0.527966,1.127901,42,23,45,23,4040,2,4,1147,547,214,24570,4,67,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,24180,250,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,17,9,23,181,258,5821,30.87088211,14.20106021,7.61589527,69.02909678,272.30646204,156.25861594,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.7196438,0.44863955,0.29233637,0.17625978,0.10834146,0.0678308,13.02380952,0.57351742,0.31249108,0.17089572,0.08826442,0.04670152,0.02527829,277.19047619,2.01945287,2.01776261,2.01966399,1.60916523,1.68046738,0,1.60136013,20.1887796,30.22503939,18.12485485,14.27704208,12.24258522,10.17461973,132.42904945,1.69501134,302.31693859,580,0.42139406,70996,197.19631937,27831,14,0.93747325,10.43807751,102.11359839,0,0,0,0,0,0,0,0,621.19695575,2.38394328,7.08861767,52.15192744,7.60837304,6.76074332,0.17777778,0.00699721,0.0609319,0.05762852,0.04644006,0.02370261,0.01727793,0.01303115,0.010365,0.0072419,126.36916494,56.99983242,0.54761905,2.00626379,1.85294118,29.24351565,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,71.48259139,155.2839919,169.11077895,0.88888889,91.5,5044.8,3.03195009,104.22126517,1,0,1,41292,4.34889439,554,30.22503939,20.1887796,18.12485485,14.27704208,12.24258522,10.17461973,6.98471632,84.09883414,25.13636269,8,0.39884093,3.77777778,3.86111111,3.52944444,2.01472222,1.58956916,1.18583475,0.82919974,0.49969136,4.5E-07,24.08773183,14.06209874,10.59553485,7.14941766,5.27727223,3.79174399,621.19695575,4659.31547619,4663.37211475,4658.5254892,5936.67967036,5669.99222686,36.53949231,0.57383787,0.32765186,0.18522822,0.11044614,4.72737898,441.88509731,572.268650504,42,464.904,100.79,6.402,245.1415775386,566.27855582,41,451.504,111.79,6.3136,238.4573239469,54.018389716,3,33.264,20.23,-0.3915,15.0251255383,10.48306991,13.5733525734,13.6666666667,5.5259515571,-16.1266922095,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.89391255,13.52072917,7.36388026,56.84219229,247.88055034,156.25861594,86.03049088,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56406578,0.31075757,0.17070723,0.08771773,0.04645643,0.02499188,262.53658537,2.05370219,2.05197215,2.05720978,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,130.93996241,1.69185009,284.16501643,568,0.42521354,68103,191.42978133,24904,14,0.93227271,9.8582316,98.71868117,0,0,0,0,0,0,0,0,595.92722747,2.80798808,7.04831457,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,58.62336916,0.56097561,2.00641681,1.84962406,28.55036847,1,45.65074636,12.90952641,0,23.24771568,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,71.48259139,143.09708741,144.68486725,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,38924,3.98377203,544,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.12669714,13.6733331,10.41314078,6.92970052,5.20312009,3.69879774,595.92722747,4281.2202381,4284.96890454,4270.49444579,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,2,0,1,0,0,0,0,2,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,1,1.96103896,0,0,12.18690449,24.4259117,15.87252925,5.01084028,0,0,0,0,0,0,1,1,0,0,0,0,1,0.7236068,0.4472136,0,0,0,0,1,1.15470054,1.15354358,1.15414282,0.67504209,0.71554524,4,1,1,2,0,0,0,0,0.01831257,0,-0.60205999,26,0,5,1,1,1,1.34164079,0,0,0,0,0,0,0,0,0,0,57.49618572,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,7,2,0,1,1,0,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,0,12.18690449,24.4259117,0,5,1,0,1,0,0,0,32,1,5,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1.4472136,0.4472136,0,0,0,0,57.49618572,0.875,0.8757526,0.87536251,1.59725686,1.47655298,0,0,0,0,0,1,1,7,0,0,0,0,0,23,5,42,0,23,12,1,6,-2,1,2,1,0.010121,-9.419,0,143.928,318.222,0,1.0177E-05,455.184,108.862,90.98,427.596,356.42,-1.771,-7.821,1.592,-1.416,19.82,7.32,28.43,13.21,-9.334,62.999,964.143,0,46.809,46.809,6.9,0,0,2,0.7454906,1811.872,0,-9.396,2.554,1,1,-7.212,1.15,1.08,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,12
56,70651915,Atorvastatin Allyl Ester,0,Synthesis and evaluation of atorvastatin esters as prodrugs metabolically activated by human carboxylesterases,TRAIN,none,7500,recombinant,LC-UV,0,1,0,CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OCC=C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4,1,6.5232517965,-6.88412762,4.8120163134,-9.11792946,2.607,1.36,2.461,False,1.231996,1.3552988563,-0.433954,4.205389,-0.635257,0.613939,-0.488705,1.102644,44,23,47,23,4764,2,4,1355,645,222,28728,4,69,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,28284,258,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,23,202,322,6826,32.57356025,15.40643385,8.40428945,78.41290153,287.62171662,165.71409003,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71907393,0.4508251,0.2946693,0.17627223,0.10988238,0.06877831,14.65909091,0.56998399,0.31402175,0.17173578,0.08775806,0.04659255,0.02525041,310.27272727,1.94383649,1.94224682,1.94397453,1.52931522,1.59888781,0,1.55998258,21.1887796,31.63925295,18.85883508,14.63059547,12.74635555,10.52308145,143.80214401,1.85640496,343.50155787,596,0.410323,81145,208.18789778,35171,14.5,0.94206524,11.40550912,109.11055938,0,0,0,0,0,0,0,0,655.35148917,2.4164754,7.12901592,59.2768595,8.1940008,7.21564482,0.17021277,0.00676002,0.05902778,0.05776973,0.04568917,0.02352588,0.01716195,0.01294771,0.01028784,0.00694016,132.16205816,59.94064342,0.52272727,2.00597865,1.85915493,30.62981001,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,14.42124604,101.8281881,71.48259139,143.09708741,191.57549672,0.9,95.5,5995.8,3.16089917,108.70836182,1,0,1,47720,5.13270979,572,31.63925295,21.1887796,18.85883508,14.63059547,12.74635555,10.52308145,6.98471632,87.6723674,25.96545303,8,0.39884093,3.77777778,3.98611111,3.60944444,2.07027778,1.63038549,1.21708475,0.85389109,0.49969136,2.2E-07,25.07929566,14.75902216,10.99109008,7.28391886,5.40473629,3.86331323,655.35148917,5521.00595238,5525.67853518,5520.31700097,7138.64421039,6809.90428503,38.17764521,0.56896645,0.32161779,0.18535181,0.11067059,4.91533111,464.74307312,598.284300568,44,489.832,100.79,6.9582,257.1818587352,566.27855582,41,451.416,111.79,6.3136,238.4573239469,80.03403978,5,57.848,20.23,0.1647,27.0654067349,7.0754713541,7.8034849952,8.2,5.5259515571,38.3339404979,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.89391255,13.52072917,7.36388026,56.84219229,247.88055034,156.25861594,86.03049088,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56406578,0.31075757,0.17070723,0.08771773,0.04645643,0.02499188,262.53658537,2.05370219,2.05197215,2.05720978,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,130.93996241,1.69185009,284.16501643,568,0.42521354,68103,191.42978133,24904,14,0.93227271,9.8582316,98.71868117,0,0,0,0,0,0,0,0,595.92722747,2.80798808,7.04831457,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,58.62336916,0.56097561,2.00641681,1.84962406,28.55036847,1,45.65074636,12.90952641,0,23.24771568,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,71.48259139,143.09708741,144.68486725,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,38924,3.98377203,544,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.12669714,13.6733331,10.41314078,6.92970052,5.20312009,3.69879774,595.92722747,4281.2202381,4284.96890454,4270.49444579,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,4,0,3,0,4,0,0,14,10,10,19,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,4,2,10,3.7012987,2.7012987,4.12722463,21.57070923,39.74116628,25.32800335,5.01084028,0,0,0,0,0,0,0.85355339,0.63807119,0.5,0.5,0,0,2.5,0.60969436,0.37757478,0.23562466,0.12909944,0,0,5,2.47449268,2.47333948,2.47393707,1.71223329,1.80486363,8,1.97474487,1.91421356,3.41421356,1,0.5,0,0,1.62413426,0.5,-2.49877473,42,0.27777778,90,4.33333333,15,1.5,1.13272435,2.49957834,2.76042248,1,0,0,0,0,0,0,0,91.65071915,1.41666667,1.75694444,1,1.82574186,1.66666667,0.16666667,0,0.11111111,0,0,0,0,0,0,0,12.19238816,3.97222222,0,1.41421356,1.33333333,1.38629436,0,15.87252925,0,0,5.01084028,0,0,0,0,0,14.42124604,9.4554741,0,0,46.89062948,0.5,9,10,1,3.83333333,0,0,0,104,1.70710678,22,3.41421356,1.91421356,1,0.5,0,0,0,3.61111111,1.89301847,0.5,0,0.22222222,0,0,0,0,0,0,0,0.5,2.43877743,1.13272435,0.47124932,0.12909944,0,0,91.65071915,7.875,7.878763,7.87681257,11.48628429,10.88276492,3.16090075,0.41666667,0.16666667,0,0,1.33419873,6.78174419,7,0,0,0,0,0,23,6,44,0,23,14,1,7,-2,1,2,1,0.0095264,-9.954,0,129.679,356.191,0,7.15620892175349E-06,491.633,103.757,100,583.648,498.914,-1.796,-8.275,1.782,-0.833,21.158,8.111,29.086,13.064,-10.089,66.21,1024.316,0,46.812,46.812,6.9,0,0,2,0.7282001,1915.487,1,-5.926,2.607,1,1,-8.341,1.193,1.147,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,2,12
57,70652518,CHEMBL3753174,0,Synthesis and evaluation of atorvastatin esters as prodrugs metabolically activated by human carboxylesterases,TRAIN,none,8000,recombinant,LC-UV,0,1,0,CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OCC=C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4,1,8.0313361902,-7.45344782,14.4184045234,-9.41335011,2.643,1.38,2.538,False,1.231932,1.3550721199,-0.604321,4.138368,-0.645722,0.596423,-0.501058,1.097481,48,29,52,29,6224,2,5,1692,788,246,40789,5,75,30,15,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,0,29,38830,286,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,29,250,366,9112,34.47664961,16.30598241,8.94815679,63.99165549,303.25986672,200.72774359,65.67244093,9.01496204,14.33109007,10.99134296,10.55059766,0,16.97040092,0.70927147,0.44627726,0.29292947,0.1779628,0.11173074,0.0703532,16.41666667,0.56628312,0.31166851,0.17134767,0.08874342,0.04717266,0.02551296,379.66666667,1.57308693,1.57187324,1.5731201,1.21966136,1.27635663,0,1.28223847,23.20641769,34.04503035,20.79799267,16.37257776,14.18980455,11.7489841,141.95797222,2.125,558.369808,644,0.39408467,108408,232.6676555,53238,15.5,0.93500553,11.71199254,123.25997554,0,0,0,0,0,0,0,0,695.51010038,2.42947721,7.20396907,71.66666667,9.29061908,8.07801418,0.16346154,0.00620037,0.05633803,0.05231481,0.0453079,0.02323178,0.01695876,0.01288265,0.01019727,0.00719156,144.2678867,61.68076577,0.60416667,2.05190999,1.92,34.50101102,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,136.84184166,75.41064499,143.09708741,207.21364682,0.90909091,103.5,8031.3,3.31130775,119.69062308,1,0,1,63558,6.66787037,628,34.04503035,23.20641769,20.79799267,16.37257776,14.18980455,11.7489841,8.77647579,96.59331262,25.32648275,8.5,0.40302418,4,3.92361111,3.76055556,2.16055556,1.71283447,1.28826531,0.907557,0.56094136,3E-08,27.18158996,16.20676258,12.1656844,8.16439451,5.99092723,4.26066423,695.51010038,7449.88690476,7455.79137602,7449.40002451,9748.07329044,9295.22840136,41.39573536,0.57294147,0.32415132,0.1854307,0.10989799,5.34321892,522.04102553,648.299950632,48,529.064,100.79,7.9724,280.1986717446,566.27855582,41,451.808,111.79,6.3136,238.4573239469,130.049689844,9,97.344,20.23,1.1789,50.0822197444,4.3543245393,4.6413543721,4.5555555556,5.5259515571,5.3555008907,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.89391255,13.52072917,7.36388026,56.84219229,247.88055034,156.25861594,86.03049088,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56406578,0.31075757,0.17070723,0.08771773,0.04645643,0.02499188,262.53658537,2.05370219,2.05197215,2.05720978,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,130.93996241,1.69185009,284.16501643,568,0.42521354,68103,191.42978133,24904,14,0.93227271,9.8582316,98.71868117,0,0,0,0,0,0,0,0,595.92722747,2.80798808,7.04831457,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,58.62336916,0.56097561,2.00641681,1.84962406,28.55036847,1,45.65074636,12.90952641,0,23.24771568,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,71.48259139,143.09708741,144.68486725,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,38924,3.98377203,544,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.12669714,13.6733331,10.41314078,6.92970052,5.20312009,3.69879774,595.92722747,4281.2202381,4284.96890454,4270.49444579,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,8,6,8,6,32,0,1,60,31,34,234,1,7,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,280,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,12,10,64,5.32105869,2.47959596,1.33190151,7.1494632,55.37931638,60.34165691,5.01084028,0,3.92805359,0,0,0,0,0.72749887,0.49148146,0.32358713,0.23020951,0.1595388,0.11051717,3.875,0.56763397,0.32255809,0.18263472,0.10253988,0.05834198,0.03318756,16,2.9068844,2.90642018,2.90666077,2.5271358,2.58281266,0,2.12501626,3.93185165,5.81999096,2.91228414,2.30209514,1.59538796,1.10517172,6.26106798,0.65625,0,90,0.3140388,697,15.78333333,122,2.5,0.96767428,1.64925945,9.58149245,0,0,0,0,0,0,0,0,131.80933036,1.36027778,2.53759259,2,2.53546276,2.28571429,0.125,0,0.04938272,0.02678571,0.05037037,0.0625,0,0,0,0,24.2982167,5.07518519,0.75,1.92935726,1.84615385,5.25749537,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,44.46912766,3.92805359,0,62.52877958,0.66666667,17,48.16666667,1.56127812,12.53333333,1,0,1,514,1.48102655,78,5.81999096,3.93185165,2.91228414,2.30209514,1.59538796,1.10517172,1.79175947,11.25527778,2.69673847,1,0,0.44444444,0.1875,0.15111111,0.0625,0,0,0,0,0.07216878,4.54107172,2.58046476,1.64371244,1.02539885,0.5834198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58,135373260,Chembl4226608,1,Targeting Transient Receptor Potential Vanilloid 1 (TRPV1) Channel Softly: The Discovery of Passerini Adducts as a Topical Treatment for Inflammatory Skin 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0608681,516.88755933,16.1933133,0.5672619,0.33505558,0.15046038,0.08134931,2.71310326,95.99883168,6,0,1,0,0,0,6,9,28,0,6,11,1,3,-2,1,1,2,0.0103694,-6.659,0,128.772,526.505,0,0.0002651296,97.792,99.982,86.721,445.195,643.019,-1.483,-4.739,0.419,-2.492,14.256,4.326,20.211,10.838,-6.785,44.436,818.301,15.855,0,65.232,6,0,0,2,0.745682,1417.271,0,-6.952,2.641,0,0,-6.735,1.168,1.1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5,5
59,M82,{[(4-hydroxy-3-methoxyphenyl)methyl]carbamoyl}methyl tridecanoate,1,Targeting Transient Receptor Potential Vanilloid 1 (TRPV1) Channel Softly: The Discovery of Passerini Adducts as a Topical Treatment for Inflammatory Skin Disorders,TRAIN,none,2.17,recombinant,LC-UV,0,1,0,c1cc(O)c(OC)cc1CNC(=O)COC(=O)CCCCCCCCCCCC,0,6.57,-7.78757191,10.8511070864,-5.99747038,2.435,1.362,2.512,False,1.233359,1.3529765741,-0.621422,4.019525,-0.635459,0.61324,-0.517167,1.130407,29,6,29,6,1680,0,1,942,476,128,12191,1,36,9,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,12671,138,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,21,0,0,0,0,0,31,66,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,6,164,191,3218,26.02274385,15.77762211,11.67651422,100.74322649,300.44212336,17.78765106,76.57045889,18.02992409,3.92805359,15.1301879,0,0,0,0.7408592,0.48181946,0.32390075,0.21707489,0.14180925,0.0923019,16.4137931,0.68122936,0.39761307,0.23695708,0.14555953,0.08496133,0.04758137,221.93103448,2.30026336,2.28271308,2.30013606,1.63547971,1.72232879,0,2.02350348,13.97276421,21.4849169,11.33652612,8.46592081,5.95598832,4.43049107,121.50566495,2.81331748,0,349.02419753,0.39052352,26786.13333333,97.21340654,19736,7.96622222,1.19283921,14.15782823,67.7493926,0,0,0,0,0,0,0,0,532.63162538,2.02011936,4.90531094,39.92390012,9.44963314,7.92610837,0.17241379,0.00707897,0.07619048,0.03472222,0.03888889,0.02175926,0.01163265,0.01284722,0.00822373,0.0067663,101.6140949,33.86966659,0.20689655,1.88443257,1.75757576,18.3751758,1,33.37713375,24.95930847,0,13.78768368,9.08077751,0,37.09006409,0,0,0,57.2909944,68.09555332,232.60210721,56.34800294,0.90909091,62.9,3074.66666667,3.41748315,56.87113287,1,0,1,19283.11308642,8.75616758,300.62222222,22.9849169,14.83878961,12.44889855,9.52658098,6.96779,5.12569247,1.79175947,47.76314037,18.16702751,5,0.1486583,2.66666667,1.25,1.24444444,0.65277778,0.32571429,0.32118056,0.20559335,0.155625,0.0001023,19.75565143,11.53077907,8.29349763,5.67682161,3.56837569,2.2839056,532.63162538,2837.88106469,2863.82576169,2837.92695349,3941.61007062,3750.26943428,29.19657845,0.54400657,0.29795875,0.14204002,0.07644535,4.25427944,201.61429032,519.148171188,29,356.816,84.86,5.0857,187.4265456658,199.1703535559,14,174.624,40.13,2.6572,87.7093701384,336.981105864,16,198.192,78.79,0.6139,106.5664067157,0.5910430884,0.8810850085,0.875,0.509328595,4.3283922463,14,0,13,0,216,0,0,239,132,52,1425,0,11,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1646,50,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,0,48,42,444,13.48051948,10.56064435,12.5759346,85.84960623,187.26532306,0,24.54418998,0,0,0,0,0,0,0.76060129,0.52077351,0.38545762,0.26227526,0.1863246,0.13250154,9.42857143,0.67054031,0.4591468,0.30387966,0.22585948,0.15799977,0.11024746,63.42857143,2.90801022,2.90786434,2.90793995,2.7767633,2.79757767,110,2.85191718,6.77005561,10.64841808,5.01094911,2.88502781,1.86324603,1.1925139,48.9701796,1.71428571,-28.57999883,129,0.24427317,3078,31.94494949,1732,2.75,1.37744041,10.16878371,25.09904742,1.09491432,17.1500058,0,0,0,0,0,0,280.50911347,2.57597612,3.09529064,11.91836735,5.7607997,4.87912088,0.11538462,0.00826446,0.03418803,0.02272727,0.016,0.01234568,0.01020408,0.00892857,0.00823045,0.008,41.7750342,12.8254812,0,1.77460424,1.68,8.03008409,0,32.82100915,0,0,0,0,0,0,0,0,0,57.2909944,11.40860602,196.13850968,0,1,30,444,2.75343439,21.81921967,0,0,0,2591,5.58784961,94,10.64841808,6.77005561,5.01094911,2.88502781,1.86324603,1.1925139,0,19.05646226,7.98954595,1.5,0.03305785,0.44444444,0.25,0.16,0.11111111,0.08163265,0.0625,0.04938272,0.04,0.0180422,9.38756439,5.96890846,3.95043559,2.48445423,1.57999774,0.99222712,297.65911926,432.875,432.9028462,432.888413,459.59850374,455.13246041,15.54096235,0.50119048,0.22800711,0.10271791,0.05070265,2.79532311,61.0488473,16,6,16,6,282,0,1,221,115,74,1642,1,22,8,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,1838,83,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,16,0,0,0,0,0,22,38,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,6,41,44,469,13.3769979,6.14702674,3.69108167,32.04362606,113.1768003,33.66018031,56.82951831,9.01496204,3.92805359,15.1301879,0,0,0,0.758087,0.47368234,0.30691191,0.20840409,0.12959045,0.08001061,7.1875,0.67595629,0.34933895,0.20059528,0.11886893,0.06574218,0.0346367,58.625,3.16033289,3.06243731,3.16178082,2.15107999,2.27089679,0,2.39885331,7.57891736,12.12939203,6.44515017,5.21010219,3.49894228,2.56033946,37.25195805,1.0859375,0,245.02419753,0.54258112,6056.71111111,45.30793651,1422,6.46622222,1.04801686,5.13929774,28.13642803,0,0,0,0,0,0,0,0,263.78332852,2.10847978,3.87363591,10.625,4.44878261,3.90833333,0.25,0,0.10582011,0.04545455,0.05437908,0.03472222,0.01877551,0.02179784,0.01163181,0,62.47252202,22.78373661,0.375,1.82804398,1.65517241,9.65194453,1,40.23470096,24.95930847,0,18.79852397,0,0,21.41906074,0,0,0,0,62.26056088,39.76317056,56.34800294,0.8,35.9,405.83333333,2.28063906,30.4515873,1,0,1,3631.51308642,3.15690462,204.62222222,13.62939203,8.44494276,7.5575226,6.27076237,4.51074396,3.25554086,1.79175947,25.98017038,10.37084048,4,0,2.22222222,1,0.92444444,0.48611111,0.24408163,0.19618056,0.06979088,0,0.00801875,10.81530064,5.58942324,4.21250079,2.97172327,1.77503884,1.10837449,263.78332852,356.04031896,369.11584142,355.86767807,548.70608681,516.88755933,16.1933133,0.5672619,0.33505558,0.15046038,0.08134931,2.71310326,95.99883168,6,0,1,0,0,0,6,5,29,0,6,16,1,1,-2,1,1,1,0.0101297,-7.028,0,151.286,551.937,0,0.0021828593,74.743,104.924,82.296,215.665,352.47,-2.045,-4.553,0.383,-2.508,14.8,4.533,20.131,10.718,-5.868,43.588,837.662,28.577,0,59.695,6,0,0,2,0.7503932,1481.798,0,-6.894,2.605,2,0,-5.873,1.24,1.226,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,5,4
60,132527120,4'-(Methylsulfonyl)biphenyl-4-yl 6-O-propanoyl-alpha-D-mannopyranoside,1,Prodruggability of Carbohydrates ??Ĺ Oral FimH Antagonists,TRAIN,some,19,Microsome,LC-MS,0,1,0,CCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)O)O)O,1,2.9964088506,-9.93557262,3.9003801097,-8.55972195,2.545,1.332,2.502,False,1.23384,1.3476018997,-0.946761,4.25487,-0.267612,0.598647,-0.518695,1.117342,32,18,34,18,1830,5,3,922,445,166,14304,3,52,22,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,14194,193,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,286,0,91,0,0,0,0,0,0,0,0,0,0,0,18,9,18,157,148,3427,24.48586691,10.19096032,6.01050813,45.11135823,184.68215891,129.25724178,86.18762616,18.02992409,5.65210217,9.68181801,0,0,0,0.73330909,0.44398747,0.29424937,0.19129922,0.11732459,0.07326582,13.90625,0.57611383,0.3504366,0.19399542,0.10191135,0.05371605,0.02792291,214.1875,2.01054845,1.95052035,2.00984935,1.18881955,1.25500542,0,1.45217447,15.09557402,23.46589085,14.418219,11.66925261,8.33004574,6.59392421,104.06751567,2.16796875,139.90320406,498.44444444,0.53908223,44881.66666667,125.43631238,18075,12.62962963,1.05130981,7.79795307,74.28076925,0,0,0,0,0,0,0,0,478.60222935,4.19389476,4.59038893,38.4609375,8.12242515,6.90927419,0.25,0.00748979,0.09977324,0.04447115,0.04090909,0.03298611,0.02583673,0.01500178,0.01120807,0.01140625,105.3674623,63.20291244,0.5625,1.95077959,1.76958525,21.3833306,1,75.18779346,16.81753902,4.21062923,15.03252085,9.08077751,0,15.67100335,36.86304283,0,0,46.186357,41.2274043,70.70937813,147.61578367,1,73,2656.83333333,3.2303378,72.61307692,1,0,1,25345.11111111,5.36786015,394.33333333,23.71589085,15.98991158,15.80535584,12.42596261,8.84639178,6.95096229,5.37527841,60.07393144,21.92225481,8.5,0.20222426,4.88888889,2.3125,1.8,1.31944444,1.03346939,0.58506944,0.36986647,0.319375,2.273E-05,18.43564246,11.91484453,9.5057756,6.21659231,3.8138395,2.51306226,478.60222935,2462.57291667,2556.25669776,2463.41756882,4207.15475679,3989.56213841,30.36993738,0.59713542,0.34163699,0.15325795,0.08296843,4.20474507,278.71025002,466.129753412,32,353.728,139.59,0.8967,185.6423447429,85.090124812,5,62.232,37.3,0.481,30.4248911089,437.095713632,29,310.912,133.52,-0.0642,163.5583255807,0.1946716066,0.2001595307,0.1724137931,0.2793588975,-7.492211838,5,0,4,0,11,0,0,19,13,16,36,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,68,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,5,4,18,4.63636364,1.91136364,3.63636364,16.18466846,40.70985284,0,45.10983081,0,0,0,0,0,0,0.85689141,0.5675139,0.45052379,0.40824829,0,0,2.6,0.61251373,0.37209778,0.18682298,0.15122573,0,0,7.2,3.09478184,3.09315707,3.3379326,2.06946013,2.18943108,11,2.53953886,2.27005561,4.28445705,1.80209514,0.81649658,0,0,4.83786373,0.48,-3.48876047,82,0.48611111,199,6.66666667,28,2.5,1.11629334,1.77235537,4.23754374,1.37095059,0,0,0,0,0,0,0,102.00435211,2.41203704,2.36805556,1.36,1.94935887,1.8,0.375,0,0.11111111,0,0,0,0,0,0,0,14.7750342,8.18055556,0,1.43096908,1.30434783,1.79175947,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,10.61105488,0,46.28346642,0,0.5,12,18,0.97095059,5.66666667,0,0,0,211,1.54200312,54,4.28445705,2.27005561,1.80209514,0.81649658,0,0,0,5.22222222,2.80360216,1.5,0,0.44444444,0,0,0,0,0,0,0,0.40824829,3.06256867,1.48839111,0.74729193,0.30245145,0,0,102.00435211,14.75,14.757526,13.68308847,21.97256858,20.76552984,4.30149493,0.51666667,0.2,0,0,1.40069318,11.50535617,28,18,30,18,1166,5,3,698,334,148,9916,3,47,21,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,9784,174,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,217,0,75,0,0,0,0,0,0,0,0,0,0,0,15,8,18,125,102,2333,20.89165122,8.26782388,4.61228878,28.92668977,143.97230607,145.12977103,66.44668558,9.01496204,5.65210217,9.68181801,0,0,0,0.73122596,0.44005757,0.28944766,0.18690089,0.1179551,0.07337038,11.92857143,0.56640188,0.34911629,0.19663145,0.10177276,0.05378572,0.02808196,166.64285714,2.05334264,1.97479323,2.05276408,1.30553866,1.35945431,0,1.44417077,13.20172717,20.47432702,12.73569701,10.46644982,7.78503648,6.01637125,81.96435866,2.01530612,104.24205413,430.44444444,0.5518481,31726.66666667,105.10455655,11156,11.12962963,1.04734887,6.16887474,61.97515206,0,0,0,0,0,0,0,0,408.82433468,4.17566451,4.53134314,27.90306122,7.27010986,6.17195767,0.25,0.00866748,0.1010101,0.04920213,0.04205128,0.03515625,0.02581281,0.01500496,0.01147434,0.01346875,93.22588942,55.44857024,0.64285714,1.96392243,1.77777778,18.89842395,1,82.04536066,16.81753902,4.21062923,20.04336113,0,0,0,36.86304283,0,0,35.57530213,41.2274043,24.4259117,147.61578367,0.875,64,1739.5,2.93719321,63.17549673,1,0,1,17674.44444444,4.81000907,334.33333333,20.72432702,14.09606473,14.12283386,11.22315982,8.30138251,6.37340933,5.37527841,52.56412072,18.63612565,7.5,0.17334966,4.44444444,2.3125,1.64,1.125,0.74857143,0.42013889,0.27538423,0.269375,7.875E-05,15.8592527,10.4734887,8.65178369,5.69927463,3.5498572,2.30272099,408.82433468,1632.53125,1712.65830683,1632.99034351,2603.01405968,2504.55043316,27.04815129,0.6014881,0.35287058,0.16653904,0.08681639,3.85745245,235.43798245,9,0,0,0,0,0,18,4,32,5,18,10,2,0,-2,3,0,0,0.0293351,-4.066,0,253.454,313.513,0,0.0007508152,232.936,152.447,60.478,39.119,14.916,-2.945,-6.486,-0.6,-4.41,15.73,0.859,27.796,20.487,-4.383,46.345,800.04,0,0,0.137,13.55,0,0,3,0.7624876,1416.671,0,-7.467,2.545,0,0,-6.944,1.078,1.107,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,6,1
61,132527123,4'-(Methylsulfonyl)biphenyl-4-yl 6-O-butanoyl-alpha-D-mannopyranoside,1,Prodruggability of Carbohydrates ??Ĺ Oral FimH Antagonists,TRAIN,some,19,Microsome,LC-MS,0,1,0,CCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)O)O)O,1,3.1346473486,-9.9000845,3.9020474113,-8.60476398,2.582,1.348,2.518,False,1.231815,1.3467970114,-0.998055,4.234324,-0.242177,0.600705,-0.512901,1.113606,33,18,35,18,2050,5,3,994,480,170,15669,3,53,22,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,15557,197,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,286,0,91,0,0,0,0,0,0,0,0,0,0,0,19,10,18,166,171,3764,25.46685284,10.84718815,6.46076464,50.94635067,200.96610005,129.25724178,86.18762616,18.02992409,5.65210217,9.68181801,0,0,0,0.73251508,0.44558783,0.29597292,0.18957748,0.1200419,0.07366752,14.54545455,0.58008331,0.35470984,0.19804444,0.10293615,0.0546311,0.02821947,228.12121212,1.9821686,1.92668143,1.98147268,1.16831595,1.2351392,0,1.44685674,15.59557402,24.17299763,14.79864584,11.7538036,8.76305845,6.70374398,110.72220047,2.31955923,150.75218032,502.44444444,0.52790398,47204,130.35780365,20440,12.62962963,1.06412953,8.37102256,77.49328322,0,0,0,0,0,0,0,0,500.72116293,4.19535247,4.60427397,41.54086318,8.38423846,7.12878788,0.24285714,0.00697325,0.09777778,0.04599057,0.03913043,0.03218157,0.02520657,0.01503218,0.01130288,0.01145161,108.3674623,64.29593326,0.54545455,1.95225317,1.77578475,22.07647778,1,75.18779346,16.81753902,4.21062923,15.03252085,9.08077751,0,15.67100335,36.86304283,0,0,46.186357,47.06239674,86.99331926,147.61578367,0.9,75,2949.66666667,3.27879829,74.82115764,1,0,1,27211.11111111,5.56913921,398.33333333,24.42299763,16.48991158,16.18578269,12.5105136,9.27940448,7.06078206,5.37527841,61.84554397,22.40094567,8.5,0.20222426,4.88888889,2.4375,1.8,1.31944444,1.03346939,0.61631944,0.4069035,0.355,1.608E-05,19.14274924,12.41484453,9.90222221,6.38204132,3.98807035,2.56797214,500.72116293,2737.77083333,2834.8389036,2738.70951881,4671.18276149,4424.59247033,31.21828087,0.59217172,0.33648749,0.15839639,0.08219434,4.30487543,288.97563368,480.145403476,33,366.752,139.59,1.2868,192.0072868573,99.105774876,6,75.048,37.3,0.8711,36.7898332233,437.095713632,29,311.656,133.52,-0.0642,163.5583255807,0.2267370093,0.2408039633,0.2068965517,0.2793588975,-13.5685358255,6,0,5,0,16,0,0,31,20,20,73,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,118,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,8,6,32,5.63636364,2.85204991,5.01567398,22.0196609,56.99379398,0,45.10983081,0,0,0,0,0,0,0.83192731,0.55401112,0.4365044,0.28867513,0.28867513,0,3.33333333,0.62827924,0.39767822,0.22874771,0.15462182,0.10693274,0,10.66666667,2.98905293,2.98804524,3.13471364,2.27024497,2.3639497,14,2.62721485,2.77005561,4.99156383,2.18252198,0.8660254,0.57735027,0,7.9809833,0.66666667,-5.06759975,86,0.47222222,304,9,58,2.5,1.19303467,2.6791984,6.1106705,1.45914792,0,0,0,0,0,0,0,124.12328569,2.37731481,2.59930556,2,2.36643191,2.13333333,0.3,0,0.08888889,0.08333333,0,0,0,0,0,0,17.7750342,9.02555556,0,1.51308575,1.38461538,2.48490665,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,10.61105488,5.83499244,62.56740756,0,1,14,32,1.45914792,7.36666667,0,0,0,300,2.05210839,58,4.99156383,2.77005561,2.18252198,0.8660254,0.57735027,0,0,6.70833333,3.50809781,1.5,0,0.44444444,0.25,0,0,0,0,0,0,0.28867513,3.76967545,1.98839111,1.14373854,0.46386547,0.21386547,0,124.12328569,27.875,27.8847838,26.50330839,37.26433915,35.69518879,5.69942331,0.50277778,0.20165945,0.07792208,0,1.57682133,16.00402782,28,18,30,18,1166,5,3,698,334,148,9916,3,47,21,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,9784,174,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,217,0,75,0,0,0,0,0,0,0,0,0,0,0,15,8,18,125,102,2333,20.89165122,8.26782388,4.61228878,28.92668977,143.97230607,145.12977103,66.44668558,9.01496204,5.65210217,9.68181801,0,0,0,0.73122596,0.44005757,0.28944766,0.18690089,0.1179551,0.07337038,11.92857143,0.56640188,0.34911629,0.19663145,0.10177276,0.05378572,0.02808196,166.64285714,2.05334264,1.97479323,2.05276408,1.30553866,1.35945431,0,1.44417077,13.20172717,20.47432702,12.73569701,10.46644982,7.78503648,6.01637125,81.96435866,2.01530612,104.24205413,430.44444444,0.5518481,31726.66666667,105.10455655,11156,11.12962963,1.04734887,6.16887474,61.97515206,0,0,0,0,0,0,0,0,408.82433468,4.17566451,4.53134314,27.90306122,7.27010986,6.17195767,0.25,0.00866748,0.1010101,0.04920213,0.04205128,0.03515625,0.02581281,0.01500496,0.01147434,0.01346875,93.22588942,55.44857024,0.64285714,1.96392243,1.77777778,18.89842395,1,82.04536066,16.81753902,4.21062923,20.04336113,0,0,0,36.86304283,0,0,35.57530213,41.2274043,24.4259117,147.61578367,0.875,64,1739.5,2.93719321,63.17549673,1,0,1,17674.44444444,4.81000907,334.33333333,20.72432702,14.09606473,14.12283386,11.22315982,8.30138251,6.37340933,5.37527841,52.56412072,18.63612565,7.5,0.17334966,4.44444444,2.3125,1.64,1.125,0.74857143,0.42013889,0.27538423,0.269375,7.875E-05,15.8592527,10.4734887,8.65178369,5.69927463,3.5498572,2.30272099,408.82433468,1632.53125,1712.65830683,1632.99034351,2603.01405968,2504.55043316,27.04815129,0.6014881,0.35287058,0.16653904,0.08681639,3.85745245,235.43798245,9,0,0,0,0,0,18,4,33,5,18,11,2,0,-2,2,0,0,0.0315138,-4.328,0,262.003,291.9,0,0.0046880253,190.667,152.796,58.371,32.458,12.194,-2.741,-5.464,-0.593,-4.62,15.105,0.747,28.021,19.904,-3.39,44.685,744.731,0,0,0.161,13.55,0,0,3,0.8131919,1401.331,0,-7.455,2.582,0,0,-7.327,1.101,1.13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,6,2
62,81689779,4'-(Methylsulfonyl)biphenyl-4-yl 6-O-pentanoyl-alpha-D-mannopyranoside,1,Prodruggability of Carbohydrates ??Ĺ Oral FimH Antagonists,TRAIN,some,13.29,Microsome,LC-MS,0,1,0,CCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)O)O)O,1,5.5655535214,-9.59071922,8.7877720157,-8.49638653,2.598,1.356,2.526,False,1.232276,1.3482714341,-0.723956,4.195889,-0.277407,0.602769,-0.49513,1.097899,34,18,36,18,2284,5,3,1068,516,174,17174,3,54,22,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,17056,201,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,286,0,91,0,0,0,0,0,0,0,0,0,0,0,20,10,18,176,194,4134,26.44893235,11.51506173,6.93966796,56.78134311,217.25004118,129.25724178,86.18762616,18.02992409,5.65210217,9.68181801,0,0,0,0.73176778,0.44709928,0.29710195,0.19083819,0.11922764,0.07537559,15.17647059,0.58381929,0.35874568,0.20109364,0.10575193,0.05547379,0.02893733,243.17647059,1.94796151,1.89688298,1.9472781,1.14918619,1.21602275,0,1.43794109,16.09557402,24.88010441,15.15219923,12.022806,8.82284502,7.00993019,116.93131132,2.49134948,162.61929698,506.44444444,0.51697914,49763.66666667,135.17525456,23175,12.62962963,1.07623704,8.95767908,80.77124725,0,0,0,0,0,0,0,0,522.8400965,4.19667576,4.7537824,45.38408304,8.67475284,7.36898396,0.23611111,0.00722184,0.09586057,0.04513889,0.04,0.03068475,0.02460641,0.01467427,0.01135776,0.01132353,111.3674623,65.10713267,0.52941176,1.95364108,1.78165939,22.76962496,1,75.18779346,16.81753902,4.21062923,15.03252085,9.08077751,0,15.67100335,36.86304283,0,0,52.02134944,47.06239674,103.2772604,147.61578367,1,77,3275.5,3.3486565,76.96354581,1,0,1,29261.77777778,5.80618767,402.33333333,25.13010441,16.98991158,16.53933608,12.779516,9.33919106,7.36696828,5.37527841,63.5755161,22.88199106,8.5,0.23109887,4.88888889,2.4375,1.88,1.31944444,1.03346939,0.61631944,0.43159486,0.385,1.137E-05,19.84985602,12.91484453,10.2557756,6.66237141,4.10506047,2.69117196,522.8400965,3045.96875,3146.42110943,3047.00146879,5168.21076619,4892.62280225,32.07887165,0.58946078,0.33330182,0.15591975,0.08507359,4.40992108,298.95608177,494.16105354,34,379.736,139.59,1.6769,198.3722289717,113.12142494,7,88.16,37.3,1.2612,43.1547753377,437.095713632,29,311.208,133.52,-0.0642,163.5583255807,0.2588024119,0.2832832061,0.2413793103,0.2793588975,-19.6448598131,7,0,6,0,27,0,0,47,29,24,130,0,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,190,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,0,11,9,52,6.63636364,3.81378299,5.63636364,27.85465334,73.27773511,0,45.10983081,0,0,0,0,0,0,0.8140958,0.54500927,0.42267923,0.28375695,0.20412415,0.20412415,4.14285714,0.63954032,0.41473185,0.24954866,0.18604889,0.10933414,0.07561286,14.85714286,2.93108933,2.93040329,3.02838205,2.40381559,2.47712971,19,2.67825774,3.27005561,5.69867061,2.53607538,1.13502781,0.61237244,0.40824829,11.4546528,0.73469388,-6.96246612,90,0.43990741,449,11.48333333,108,2.5,1.24419556,3.61566439,8.13777427,1.44881564,0,0,0,0,0,0,0,146.24221926,2.35939815,2.75819444,2.73469388,2.79455252,2.47619048,0.25,0,0.07407407,0.0625,0.05333333,0,0,0,0,0,20.7750342,9.60555556,0,1.57461011,1.44827586,3.17805383,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,16.44604732,5.83499244,78.85134869,0,0.66666667,16,52,1.55665671,9.1,0,0,0,421,2.53543315,62,5.69867061,3.27005561,2.53607538,1.13502781,0.61237244,0.40824829,0,8.21194444,4.16631822,1.5,0,0.44444444,0.25,0.16,0,0,0,0,0,0.20412415,4.47678223,2.48839111,1.49729193,0.74419556,0.32800242,0.15122573,146.24221926,47,47.0120416,45.32352831,58.55610973,56.62484775,7.05637976,0.50238095,0.20941558,0.08468615,0.04383117,1.74635265,20.82106089,28,18,30,18,1166,5,3,698,334,148,9916,3,47,21,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,9784,174,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,217,0,75,0,0,0,0,0,0,0,0,0,0,0,15,8,18,125,102,2333,20.89165122,8.26782388,4.61228878,28.92668977,143.97230607,145.12977103,66.44668558,9.01496204,5.65210217,9.68181801,0,0,0,0.73122596,0.44005757,0.28944766,0.18690089,0.1179551,0.07337038,11.92857143,0.56640188,0.34911629,0.19663145,0.10177276,0.05378572,0.02808196,166.64285714,2.05334264,1.97479323,2.05276408,1.30553866,1.35945431,0,1.44417077,13.20172717,20.47432702,12.73569701,10.46644982,7.78503648,6.01637125,81.96435866,2.01530612,104.24205413,430.44444444,0.5518481,31726.66666667,105.10455655,11156,11.12962963,1.04734887,6.16887474,61.97515206,0,0,0,0,0,0,0,0,408.82433468,4.17566451,4.53134314,27.90306122,7.27010986,6.17195767,0.25,0.00866748,0.1010101,0.04920213,0.04205128,0.03515625,0.02581281,0.01500496,0.01147434,0.01346875,93.22588942,55.44857024,0.64285714,1.96392243,1.77777778,18.89842395,1,82.04536066,16.81753902,4.21062923,20.04336113,0,0,0,36.86304283,0,0,35.57530213,41.2274043,24.4259117,147.61578367,0.875,64,1739.5,2.93719321,63.17549673,1,0,1,17674.44444444,4.81000907,334.33333333,20.72432702,14.09606473,14.12283386,11.22315982,8.30138251,6.37340933,5.37527841,52.56412072,18.63612565,7.5,0.17334966,4.44444444,2.3125,1.64,1.125,0.74857143,0.42013889,0.27538423,0.269375,7.875E-05,15.8592527,10.4734887,8.65178369,5.69927463,3.5498572,2.30272099,408.82433468,1632.53125,1712.65830683,1632.99034351,2603.01405968,2504.55043316,27.04815129,0.6014881,0.35287058,0.16653904,0.08681639,3.85745245,235.43798245,9,0,0,0,0,0,18,4,34,5,18,12,2,2,-2,2,0,0,0.027352,-4.592,0,251.994,370.214,0,0.0003581663,235.686,152.608,64.366,40.387,15.442,-3.176,-6.762,-0.462,-4.181,16.886,1.481,28.602,20.195,-4.959,49.359,858.045,0,0,0.151,13.55,0,0,3,0.7462195,1523.413,0,-7.573,2.598,0,0,-7.503,1.155,1.113,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,6,3
63,5362129,Ramipril,0,In Vitro Drug Metabolism by Human Carboxylesterase 1: Focus on Angiotensin-Converting Enzyme Inhibitors,TRAIN,none,100,recombinant,LC-MS,0,1,0,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O,1,5.3304841244,-7.92162561,3.5263695212,-8.25473213,2.766,1.417,2.49,False,1.233009,1.356471323,2.549412,3.800306,-0.710974,0.613446,-0.563784,1.17723,30,14,32,15,1522,5,3,663,315,152,10876,2,45,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,14,10693,178,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,16,119,122,2546,22.46411283,10.19569502,5.29276158,90.12010991,242.64463944,52.71246216,80.2177069,9.01496204,3.92805359,0,0,0,0,0.72243325,0.45056008,0.28989295,0.1816603,0.11344546,0.07438281,10.5,0.59039017,0.34112328,0.18844629,0.10899725,0.0650816,0.03657141,169.73333333,1.81686254,1.81465162,1.81646226,1.27914641,1.36053623,0,1.61248172,14.41792266,21.67299763,12.75528969,10.53629718,8.50840937,6.54568694,97.26646875,1.6,129.49036731,405,0.42846795,28087,117.24300977,10851,9.25,1.02336984,7.63457478,66.64584778,0,17.1500058,0,0,0,0,0,0,461.48792825,2.86484231,6.2132018,27.16444444,6.63602152,5.85287356,0.171875,0.00818911,0.08080808,0.04737654,0.04535802,0.02556738,0.01623151,0.01402244,0.01091443,0.00812544,90.63343359,46.59052736,0.46666667,1.99306326,1.83673469,20.69018341,0.66666667,41.83597119,6.47388931,0,8.7768434,9.08077751,0,39.58534121,0.49812748,0,0,50.3041201,55.1226767,165.28392877,101.67625837,0.85714286,66,2309.95833333,2.73710446,68.13156843,1.5,0.14285714,1.14285714,17383,4.97323574,366,21.67299763,14.41792266,12.75528969,10.53629718,8.50840937,6.54568694,4.9698133,56.28662895,17.1872587,5.5,0.22110601,3.55555556,2.13194444,2.04111111,1.20166667,0.68172336,0.546875,0.4474915,0.28439043,3.215E-05,17.71170521,10.91594494,8.2916367,6.32184025,4.88111979,3.21828449,478.63793405,2243.89285714,2246.48987942,2244.38303878,3192.56433915,3002.15404834,28.16674082,0.57436508,0.34051866,0.18483139,0.10030147,4.01094827,260.54096063,415.2238456719,30,337.52,98.77,1.0485,177.3257978928,373.1976309239,28,311.264,109.77,0.57,164.2766021867,48.050089058,4,46.208,20.23,-0.0014,21.3900676527,7.7668457695,6.7361495845,7,5.4260998517,-407.1428571428,28,14,30,15,1250,5,3,623,294,144,9246,2,42,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,14,9047,169,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,16,108,114,2137,20.51185593,8.8546284,4.62389703,72.09821298,201.9347866,52.71246216,100.57575685,0,3.92805359,0,0,0,0,0.723528,0.44599726,0.29127018,0.18055184,0.11135266,0.07440075,10.5,0.57298442,0.33132152,0.18756729,0.10997858,0.06545268,0.03642443,152.64285714,1.76739198,1.76526221,1.67998288,1.28145704,1.35924819,0,1.57290617,13.37991785,20.25878407,12.23334761,9.93035144,7.90603856,6.24966321,91.52983587,1.67857143,114.99136052,389,0.44744135,25505,106.34604007,8972,9.25,0.99396457,6.48660222,60.91592529,0,17.1500058,0,0,0,0,0,0,414.09926639,2.89461835,6.0145155,24.42857143,6.46664212,5.65343915,0.18333333,0.00753903,0.07936508,0.04778439,0.0497832,0.02665375,0.01621867,0.01611328,0.01318624,0.00746439,84.07450676,47.40786404,0.5,1.9925687,1.82608696,19.30388905,0.66666667,48.16821882,6.47388931,0,13.78768368,9.08077751,0,39.58534121,0.49812748,0,0,50.3041201,44.51162182,140.85801707,77.98147518,0.85714286,62,1918.875,2.72739667,63.16367521,1.5,0.14285714,1.14285714,15216,5.17702139,348,20.25878407,13.37991785,12.23334761,9.93035144,7.90603856,6.24966321,4.9698133,52.40238063,16.29903477,5.5,0.13570248,3.33333333,2.00694444,2.04111111,1.14611111,0.6000907,0.515625,0.43514582,0.19407407,6.43E-05,16.04356373,9.93964568,7.87782607,6.0488217,4.64713993,3.05965207,431.24927219,1887.5,1889.65413273,2027.12017966,2592.79526185,2446.87726777,26.66524119,0.58443878,0.34215507,0.18047701,0.10026176,3.86059182,237.36818259,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,7,1,1,0,1,0,14,5,30,7,14,9,1,0,0,3,0,0,0.0167673,-2.969,0,108.369,454.572,0,0.0113109507,153.977,113.043,61.269,37.457,32.495,-0.64,-2.633,-0.232,-4.173,13.077,1.052,21.826,14.36,-3.393,43.723,716.919,24.523,0,0,8.5,0,0,2,0.8255907,1353.955,0,-8.324,2.766,0,0,-6.742,1.216,1.171,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,8
64,135409642,Azilsartan medoxomil,0,Different Hydrolases Involved in Bioactivation of Prodrug-Type Angiotensin Receptor Blockers: Carboxymethylenebutenolidase and Carboxylesterase 1,TRAIN,some,25,recombinant,LC-MS,0,1,1,CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)OCC6=C(OC(=O)O6)C,1,6.85,-9.52372169,11.65,-6.66350651,2.485,1.286,2.522,True,1.2319344179,1.3525315597,-0.977867,4.071537,-0.62205,0.603556,-0.491867,1.095423,42,31,47,32,4046,0,6,1420,644,228,31620,5,68,33,15,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,0,0,1,31,29236,273,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,303,0,0,0,0,0,0,276,0,0,0,0,0,0,0,0,0,0,0,0,0,20,10,33,220,228,6643,26.92454728,11.30803236,5.4076827,42.48023713,203.12996262,97.83208084,92.68638523,41.83851956,24.20696099,0,21.77513938,0,0,0.69563341,0.43417486,0.276956,0.17219343,0.10935511,0.07108077,15.33333333,0.5376143,0.27749735,0.13854636,0.07199025,0.03692644,0.02000394,316.33333333,1.47491634,1.47361998,1.47458462,1.02537152,1.08720759,0,1.06395248,20.40621854,29.21660322,18.55605181,15.84179537,13.88809864,11.15968032,76.6680788,2.36507937,519.47790172,716,0.40516141,103805,191.88117321,37679,17.5,0.83249206,7.24913457,104.61905623,0,9.45730394,0,0,0,0,0,0,514.49198181,2.52530998,6.18535515,56.6031746,8.93355262,7.71544715,0.17021277,0.00673416,0.07296849,0.05504493,0.03112721,0.02489969,0.01523876,0.01135558,0.00868801,0.0088918,130.33517828,51.63938364,0.73809524,2.12854495,2,31.7284223,0.83333333,32.38121562,13.3127353,20.47944346,9.87587092,8.51912894,19.41649026,27.49519357,39.57825636,0,0,90.83784692,48.32853772,51.67787449,162.04669217,1,94,5317.22758621,3.32795494,104.20946922,1.2,0.06451613,1.06451613,53326,6.04100575,729,29.21660322,20.40621854,18.55605181,15.84179537,13.88809864,11.15968032,10.16969059,85.16516345,20.67935774,8,0.35691052,4.88888889,3.74305556,2.14777778,1.79277778,1.03623583,0.7040462,0.48652841,0.47126543,1.3E-07,22.57980041,13.04237563,9.28260608,6.62310328,4.68965741,3.14061835,523.94928575,4774.55357143,4778.77140939,4775.68511392,7030.20714879,6609.80294294,37.41264411,0.58231293,0.34739354,0.20098891,0.1105966,5.07587297,443.03699774,568.159413728,42,436.48,155.59,4.70522,236.6656614294,585.1627019599,43,449.552,181.83,3.7998,243.1166571801,585.1627019599,43,449.552,181.83,3.7998,243.1166571801,1,1,1,1,1,43,26,47,27,4446,0,5,1470,686,226,32217,4,69,30,15,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,1,26,30763,267,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,366,0,0,0,0,0,0,361,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,28,232,257,7211,29.34042644,12.78696818,6.51785586,59.63024293,203.59689648,109.75244194,113.04443518,35.97687049,24.20696099,0,9.44859516,0,0,0.70952317,0.44137069,0.28524589,0.17564693,0.11027274,0.07119186,15.95348837,0.53551195,0.27791188,0.13945548,0.07313537,0.03757735,0.02019185,335.39534884,1.6280264,1.62656497,1.62763457,1.10777805,1.17723416,0,1.18060129,20.7444225,30.50949644,18.82622892,15.45693027,13.12245562,10.67877854,97.43777385,2.6035695,459.98276107,741,0.41936728,115171,195.64608532,42354,18.75,0.83373564,8.72500231,108.17670914,0,26.60730973,0,0,0,0,0,0,529.04913343,3.51754323,6.0904005,61.81828015,9.26400051,7.98560354,0.18085106,0.0074465,0.07744108,0.05002013,0.03253858,0.02464444,0.01502201,0.01271339,0.00950348,0.00918661,132.70260598,60.4464168,0.60465116,2.05803282,1.91111111,31.03527512,0.8,66.19814291,13.10964374,24.65983636,14.88671121,8.51912894,9.53975912,35.98483603,23.907253,0,0,90.83784692,48.32853772,51.67787449,168.00687272,0.90909091,97,5953.7908046,3.35956658,104.91104603,1.25,0.07692308,1.07692308,58491,6.35376736,725,30.50949644,20.7444225,18.82622892,15.45693027,13.12245562,10.67877854,8.56025268,85.53304752,24.9669813,8.5,0.42445057,5.11111111,3.45138889,2.34277778,1.84833333,1.0214966,0.78822988,0.54169816,0.48689043,1.8E-07,23.02701401,13.06185829,9.20406165,6.43591249,4.47170521,3.02877693,555.65644316,5219.08928571,5223.83777225,5220.43886796,7908.72826268,7414.0697667,38.20703446,0.57912514,0.33695351,0.18940969,0.10630342,5.07521973,444.12779493,43,26,47,27,4446,0,5,1470,686,226,32217,4,69,30,15,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,1,26,30763,267,0,0,0,0,0,0,0,0,0,0,0,0,0,0,44,366,0,0,0,0,0,0,361,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,28,232,257,7211,29.34042644,12.78696818,6.51785586,59.63024293,203.59689648,109.75244194,113.04443518,35.97687049,24.20696099,0,9.44859516,0,0,0.70952317,0.44137069,0.28524589,0.17564693,0.11027274,0.07119186,15.95348837,0.53551195,0.27791188,0.13945548,0.07313537,0.03757735,0.02019185,335.39534884,1.6280264,1.62656497,1.62763457,1.10777805,1.17723416,0,1.18060129,20.7444225,30.50949644,18.82622892,15.45693027,13.12245562,10.67877854,97.43777385,2.6035695,459.98276107,741,0.41936728,115171,195.64608532,42354,18.75,0.83373564,8.72500231,108.17670914,0,26.60730973,0,0,0,0,0,0,529.04913343,3.51754323,6.0904005,61.81828015,9.26400051,7.98560354,0.18085106,0.0074465,0.07744108,0.05002013,0.03253858,0.02464444,0.01502201,0.01271339,0.00950348,0.00918661,132.70260598,60.4464168,0.60465116,2.05803282,1.91111111,31.03527512,0.8,66.19814291,13.10964374,24.65983636,14.88671121,8.51912894,9.53975912,35.98483603,23.907253,0,0,90.83784692,48.32853772,51.67787449,168.00687272,0.909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65,446220,Cocaine,0,Is genetic variability in carboxylesterase-1 and carboxylesterase-2 drugmetabolism an important component of personalized medicine?,TRAIN,some,100,Microsome,LC-UV,0,1,1,CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC,1,3.14,-8.82120132,15.91,-5.90251446,3.817,1.414,2.337,False,1.2337052403,1.350345515,-3.667568,4.30163,-0.663456,0.598306,-0.552184,1.15049,22,14,24,15,634,5,3,379,178,116,4469,2,36,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,2,13,4398,139,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,17,64,68,1021,15.35406848,6.29037783,2.87713745,46.29730847,169.36690433,44.46912766,58.20469691,18.02992409,3.36640502,0,0,0,0,0.71317591,0.44222468,0.27735711,0.17795837,0.11029481,0.07066777,8.09090909,0.58865754,0.32445067,0.18291808,0.10951202,0.06362592,0.03668479,92.81818182,1.97188004,1.97038246,1.97130098,1.25967194,1.34179779,0,1.6710043,10.6133922,15.68986997,9.43014189,8.36404323,6.83827845,5.37075031,47.69415454,1.09917355,63.04197788,303,0.44541187,11248,77.55119048,3391,6.75,0.973352,4.39013145,43.1067418,0,-3.98444912,0,0,0,0,0,0,343.7188156,2.02920729,5.3035119,14.83471074,4.99393572,4.41991342,0.16666667,0.01234568,0.08496732,0.05748457,0.04030466,0.03160185,0.02248212,0.01262787,0.00828572,0.0086454,67.38891388,28.5509527,0.63636364,2.04329209,1.88571429,15.72037011,0.66666667,14.04547496,3.3326912,0,0,17.59990644,9.26278376,31.34200671,0,0,0,26.68147659,17.78765106,90.05208081,129.63029494,1,48.5,834.14102564,2.36779469,49.16572872,1.5,0.28571429,1.21428571,7121,3.38741258,282,15.68986997,10.6133922,9.43014189,8.36404323,6.83827845,5.37075031,5.04985601,41.20543793,11.21341051,4,0.02469136,2.88888889,2.06944444,1.24944444,0.94805556,0.58453515,0.27781321,0.14085727,0.07780864,0.0003858,12.95046593,7.78681597,6.21921483,5.14706485,3.94480691,2.78804374,339.73436647,855.10714286,855.76551375,855.35993622,1349.60473815,1264.95541381,21.24510099,0.58230519,0.35908252,0.19447016,0.10411888,3.32199198,176.45116231,304.1543346041,22,244.744,57.04,0.4506,129.7440724001,289.131408088,21,231.52,70.87,-0.9725,123.0598188084,32.026214748,2,29.016,20.23,-0.3915,13.53348478,9.0279606992,7.9790460436,10.5,3.5032130499,2.4840357599,21,14,23,15,544,5,3,360,168,112,3998,2,34,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,2,13,3918,134,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,17,60,62,902,14.2449974,5.58977893,2.59284484,51.26040978,144.94099263,44.46912766,57.99710602,9.01496204,3.36640502,0,0,0,0,0.71346491,0.43806032,0.28147353,0.17406283,0.1119705,0.07123678,8,0.56906981,0.32080729,0.18227548,0.10990845,0.06347874,0.03652806,85.9047619,1.94978068,1.94834814,1.9492364,1.26759886,1.34778567,0,1.6514467,10.0753874,14.98276318,9.28862665,7.83282733,6.71822977,5.12904795,49.06977769,1.04761905,57.39071489,302,0.45761481,10851,72.55992063,2938,7,0.96242187,3.79173268,40.45099727,0,13.16555667,0,0,0,0,0,0,297.88344648,2.77262808,5.15395833,13.43310658,4.86679713,4.2952381,0.17391304,0.01234568,0.08080808,0.06086601,0.04308429,0.03325855,0.02037106,0.01389066,0.00939048,0.00968695,63.62288026,32.36692712,0.66666667,2.04537684,1.88059701,15.02722293,0.66666667,37.85152207,0,0,0,8.51912894,9.26278376,15.67100335,0,0,0,26.68147659,17.78765106,77.86517632,117.41026105,1,46.5,726.30769231,2.33226385,46.6523088,1.5,0.28571429,1.21428571,6604,3.38401735,276,14.98276318,10.0753874,9.28862665,7.83282733,6.71822977,5.12904795,5.04985601,39.23034691,10.78363115,4,0.01234568,2.66666667,2.06944444,1.24944444,0.86472222,0.44816327,0.27781321,0.14085727,0.06780864,0.00054561,11.95046593,7.37856768,6.01509068,4.94588038,3.80872415,2.63002023,311.04900315,755.57142857,756.12802192,755.77951513,1162.32842893,1092.40476954,20.40313402,0.58939909,0.35384609,0.19539754,0.10168501,3.24418293,165.57227322,2,0,1,0,0,0,0,2,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,1,1.96103896,0,0,12.18690449,24.4259117,15.87252925,5.01084028,0,0,0,0,0,0,1,1,0,0,0,0,1,0.7236068,0.4472136,0,0,0,0,1,1.15470054,1.15354358,1.15414282,0.67504209,0.71554524,4,1,1,2,0,0,0,0,0.01831257,0,-0.60205999,26,0,5,1,1,1,1.34164079,0,0,0,0,0,0,0,0,0,0,57.49618572,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,7,2,0,1,1,0,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,0,12.18690449,24.4259117,0,5,1,0,1,0,0,0,32,1,5,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1.4472136,0.4472136,0,0,0,0,57.49618572,0.875,0.8757526,0.87536251,1.59725686,1.47655298,0,0,0,0,0,1,1,5,0,0,0,1,0,14,2,22,7,14,3,2,0,1,3,0,0,0,-2.07,0,75.136,317.302,0,0.0486743767,214.647,69.545,88.489,478.945,246.977,0.052,-6.056,-0.035,-3.923,10.086,2.318,15.229,8.399,-2.268,36.422,607.085,0,0,0,6,0,0,0,0.8285775,1060.783,0,-7.791,2.78,0,0,-5.699,1.255,1.251,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,3
66,446220,Cocaine,1,Is genetic variability in carboxylesterase-1 and carboxylesterase-2 drugmetabolism an important component of personalized medicine?,TRAIN,some,100,Microsome,LC-UV,0,1,1,CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC,1,6.39,-8.82120132,15.18,-5.90251446,3.552,1.429,2.753,False,1.234185845,1.3614866801,-3.667568,4.30163,-0.584095,0.614412,-0.49274,1.107152,22,14,24,15,634,5,3,379,178,116,4469,2,36,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,2,13,4398,139,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,17,64,68,1021,15.35406848,6.29037783,2.87713745,46.29730847,169.36690433,44.46912766,58.20469691,18.02992409,3.36640502,0,0,0,0,0.71317591,0.44222468,0.27735711,0.17795837,0.11029481,0.07066777,8.09090909,0.58865754,0.32445067,0.18291808,0.10951202,0.06362592,0.03668479,92.81818182,1.97188004,1.97038246,1.97130098,1.25967194,1.34179779,0,1.6710043,10.6133922,15.68986997,9.43014189,8.36404323,6.83827845,5.37075031,47.69415454,1.09917355,63.04197788,303,0.44541187,11248,77.55119048,3391,6.75,0.973352,4.39013145,43.1067418,0,-3.98444912,0,0,0,0,0,0,343.7188156,2.02920729,5.3035119,14.83471074,4.99393572,4.41991342,0.16666667,0.01234568,0.08496732,0.05748457,0.04030466,0.03160185,0.02248212,0.01262787,0.00828572,0.0086454,67.38891388,28.5509527,0.63636364,2.04329209,1.88571429,15.72037011,0.66666667,14.04547496,3.3326912,0,0,17.59990644,9.26278376,31.34200671,0,0,0,26.68147659,17.78765106,90.05208081,129.63029494,1,48.5,834.14102564,2.36779469,49.16572872,1.5,0.28571429,1.21428571,7121,3.38741258,282,15.68986997,10.6133922,9.43014189,8.36404323,6.83827845,5.37075031,5.04985601,41.20543793,11.21341051,4,0.02469136,2.88888889,2.06944444,1.24944444,0.94805556,0.58453515,0.27781321,0.14085727,0.07780864,0.0003858,12.95046593,7.78681597,6.21921483,5.14706485,3.94480691,2.78804374,339.73436647,855.10714286,855.76551375,855.35993622,1349.60473815,1264.95541381,21.24510099,0.58230519,0.35908252,0.19447016,0.10411888,3.32199198,176.45116231,304.1543346041,22,244.744,57.04,0.4506,129.7440724001,121.0295029799,9,100.528,40.13,0.0501,52.7521010861,200.1281198561,14,160.328,50.97,-1.4141,83.8412025023,0.604760106,0.62701462,0.6428571429,0.787325878,-0.0354288947,9,6,9,6,50,0,1,69,36,40,315,1,9,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,375,43,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,14,10,88,5.83114693,2.31444473,1.29336676,17.1500058,39.09537524,44.46912766,23.98254141,0,3.36640502,0,0,0,0,0.74335938,0.47828116,0.33110064,0.21605325,0.15006945,0.10420364,4,0.5225831,0.28543688,0.15031663,0.08412428,0.04785297,0.02721442,19.55555556,3.08504174,3.08439309,3.08472926,2.57703814,2.64885458,0,2.22836211,4.30453045,6.69023444,3.64210703,2.59263896,1.80083346,1.25044362,10.84347602,0.66666667,0,149,0.39680808,1354,19.15,176,4.25,0.85631063,1.49954081,11.56168511,0,17.1500058,0,0,0,0,0,0,110.91344933,2.79574074,3.08981481,2.9382716,2.7080128,2.44444444,0.16666667,0,0.08080808,0.04861111,0.03822222,0.0625,0,0,0,0,26.98188325,12.35925926,0.66666667,1.87614254,1.74193548,5.66296048,1,32.82100915,0,0,0,0,0,0,0,0,0,44.46912766,3.36640502,0,47.4069133,0.66666667,20,69,1.5849625,14.8,1,0,1,852,1.65868925,124,6.69023444,4.30453045,3.64210703,2.59263896,1.80083346,1.25044362,1.79175947,13.1425,3.9913771,1.5,0,0.88888889,0.4375,0.19111111,0.125,0,0,0,0,0.05892557,4.70324793,2.56893189,1.65348288,1.00949133,0.57423562,0.32657307,128.06345513,63.25,63.2665572,63.2579753,79.13965087,76.48416565,8.85959585,0.55608466,0.30345765,0.13941963,0.06611223,2.04791404,39.86393557,14,8,15,9,160,5,2,142,69,74,1064,1,23,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,2,7,1152,90,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,11,27,28,269,10.08907839,3.6099367,1.51055304,46.29730847,130.27152909,15.87252925,39.0254049,9.01496204,0,0,0,0,0,0.73518062,0.44313771,0.2743759,0.17473262,0.10900058,0.07096856,4.92857143,0.62103083,0.34935871,0.20348985,0.12588187,0.07485532,0.04598674,38.42857143,2.34740808,2.34542936,2.34689953,1.7034657,1.78941948,0,2.13921157,6.64706571,10.29252874,6.03626988,5.41671125,4.46902391,3.26455353,28.74312201,0.67346939,12.51079819,179,0.50263765,2664,40.61666667,617,3.75,1.04807614,2.60149531,22.07541411,0,-3.98444912,0,0,0,0,0,0,244.46618287,1.91462963,4.51509259,6.20408163,3.2564391,2.95604396,0.2,0,0.1010101,0.07638889,0.05990196,0.03348485,0.03185185,0,0,0,42.77445832,19.46398148,0.57142857,1.95204178,1.75,9.36426245,0.5,20.90304217,3.3326912,0,5.01084028,9.08077751,9.26278376,15.67100335,0,0,0,0,0,86.68567579,90.53491969,1,31.5,208.76923077,1.78845046,28.74285714,2,0.5,1.375,1897,1.72891559,155,10.29252874,6.64706571,6.03626988,5.41671125,4.46902391,3.26455353,3.25809654,24.64138889,7.90806533,3,0,2.22222222,1.75694444,1.01833333,0.36833333,0.09555556,0,0,0,0.00925926,8.6944316,5.2403807,4.47677677,3.90233802,3.06906794,2.11538999,240.48173374,241.53571429,241.74950484,241.59508579,351.29825436,331.82736073,13.51906376,0.59294218,0.37903366,0.20562439,0.10212632,2.47214487,92.26825078,5,0,0,0,1,0,14,2,22,7,14,3,2,0,1,3,0,0,0,-2.07,0,75.136,317.302,0,0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67,3339,Fenofibrate,0,"Carboxylesterase 2 and Intestine Transporters Contribute to the Low Bioavailability of Allisartan, a Prodrug of Exp3174 for Hypertension Treatment in Humans",TRAIN,none,100,recombinant,LC-MS,0,1,0,CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,1,3.2516700325,-7.84169579,3.7468526792,-8.41676903,2.81,1.416,2.598,False,1.233579,1.358195148,-0.963035,4.234016,-0.595956,0.541311,-0.506595,1.047906,25,12,26,12,857,0,2,584,288,126,6846,2,37,16,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,6998,143,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,42,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,12,103,95,1716,19.32638889,7.92,5.23497918,45.07899912,197.48246514,68.74794258,46.9097862,18.02992409,6.73281005,9.88253262,0,0,0,0.74450079,0.44947607,0.30765341,0.19564786,0.12420469,0.08083344,11.52,0.61852156,0.32195018,0.18549368,0.08563302,0.04613364,0.02709097,137.28,2.29904126,2.28524379,2.29887443,1.53431876,1.61996473,0,1.76807068,11.68637773,18.6125197,11.38317628,8.41285789,6.08603003,4.76917282,67.9521924,1.8976,48.19299466,341.60493827,0.59294982,17611.33333333,87.54769675,7600,7.97530864,0.96585054,6.1226,53.21004479,0,0,0,0,0,0,0,0,392.86445979,2.3690727,5.42562086,23.7088,6.70422752,5.72,0.28846154,0.00800939,0.1021021,0.05405405,0.05104377,0.01931424,0.02357143,0.02058532,0.01213152,0.01367647,76.02669168,32.2216194,0.48,1.89709181,1.71428571,16.00805219,1,18.02992409,0,4.08434031,0,9.08077751,0,31.34200671,0,0,0,29.08424736,113.59482375,108.9204575,78.72788256,0.875,54.33333333,1414.66666667,2.91907957,53.52574093,1,0,1,11381.60493827,4.80191019,335.11111111,19.1125197,11.97505287,11.79142458,8.70153302,6.2526967,4.983249,3.58351894,44.73893225,16.97092003,7.5,0.12815019,3.77777778,2,1.68444444,0.61805556,0.56571429,0.43229167,0.24263039,0.2325,0.00033411,15.463039,8.37070464,6.86326618,3.68221994,2.26054822,1.59836723,392.86445979,1320.29411765,1331.27149504,1320.29944632,2004.11586859,1895.35925915,24.61988666,0.59514286,0.32474942,0.15096506,0.08501945,3.5888229,190.90734828,360.112836832,25,289.032,52.6,4.68,152.2614351267,305.07097202,22,249.856,63.6,3.813,132.8472973062,63.077499844,5,59.096,20.23,0.3871,27.7550097671,4.836446796,4.227968052,4.4,3.1438457736,9.8501679153,22,12,23,12,604,0,2,451,222,112,4739,2,33,15,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,4858,128,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,42,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,12,80,74,1182,16.37188209,6.40582726,4.02337473,21.22210975,140.48867116,68.74794258,67.26783615,9.01496204,6.73281005,9.88253262,0,0,0,0.74218467,0.44750134,0.30325091,0.20043048,0.12129537,0.07945778,10.09090909,0.58748427,0.30433846,0.17316228,0.08622921,0.04539412,0.0250927,107.45454545,2.32610612,2.30880911,2.21327174,1.69782266,1.77156847,0,1.76750592,10.29253088,16.32806265,10.00728014,7.81678853,5.09440545,4.13180465,55.65213412,1.73553719,36.47387322,319.60493827,0.59178599,14267.22222222,73.40453158,4725,7.97530864,0.91301537,4.76706585,44.49091679,0,0,0,0,0,0,0,0,323.35686435,2.72794706,5.28434446,18.99173554,5.98265892,5.11688312,0.2826087,0.00792436,0.10774411,0.04545455,0.04940171,0.02472222,0.02420408,0.02361111,0.01316872,0.01294643,67.42446427,31.81699903,0.54545455,1.90826628,1.7254902,14.21629272,1,24.36217171,0,4.08434031,5.01084028,9.08077751,0,31.34200671,0,0,0,29.08424736,92.372714,60.0686341,67.95113237,0.85714286,48.33333333,944.66666667,2.79900775,46.40801421,1,0,1,8567.38271605,4.13627861,307.11111111,16.82806265,10.58120602,10.41552843,8.10546367,5.26107212,4.34588082,3.58351894,39.04323142,14.35886857,6.5,0.09509234,3.55555556,1.5,1.28444444,0.61805556,0.48408163,0.35416667,0.19753086,0.18125,0.00081841,12.92465404,6.9997845,5.71435535,3.36293912,1.9065531,1.30482037,323.35686435,895.48529412,904.81217761,962.05627143,1252.9282642,1198.0110276,21.92007701,0.60108225,0.33891866,0.1397532,0.07805601,3.32304941,160.89075663,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.96103896,1.29875826,0,23.85688937,56.99379398,15.87252925,5.01084028,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.75614097,0.47096648,0.36458268,0,0,0,4.5,2.51291758,2.51168221,2.51232237,1.71595578,1.81098945,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.56292463,0.375,-2.24889726,36,0.5,43,4.5,12,1,1.41289943,1.28610802,2.57403127,0.81127812,0,0,0,0,0,0,0,101.73405288,1.5,2.05555556,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,10.96965511,4.11111111,0,1.31607401,1.2,1.09861229,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,21.22210975,51.48660303,8.14197057,1,9,9,0.81127812,4,0,0,0,80,1,21,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,3.02456386,1.41289943,1.09374805,0,0,0,101.73405288,8.375,8.378763,8.37681257,11.98628429,11.38276492,2.89383797,0.5,0,0,0,1.22474487,7.34846923,4,0,0,0,0,0,12,1,25,0,12,6,0,0,0,3,0,1,0,-5.252,0,74.073,291.556,0,0.0204528973,232.628,61.517,100,1965.447,2531.337,-0.383,-5.782,0.516,-1.489,11.847,4.707,15.784,6.797,-5.757,39.403,669.781,0,0,71.523,4.75,0,0,0,0.8058782,1179.114,0,-7.814,2.81,0,0,-6.363,1.225,1.189,0,0,0,0,0,0,1,0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68,9811834,Sacubitril,0,Sacubitril Is Selectively Activated by Carboxylesterase 1 (CES1) in the Liver and the Activation Is Affected by CES1 Genetic Variation,TRAIN,none,20.33,recombinant,LC-MS,0,1,0,CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O,1,3.2438170417,-8.66751671,5.4260256173,-8.65420914,2.716,1.39,2.462,False,1.233644,1.3498504102,1.000414,2.848378,-0.714688,0.587563,-0.541768,1.129331,30,12,31,12,1872,2,2,720,357,142,11203,2,40,14,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,11392,157,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,0,0,0,0,0,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,12,125,136,2811,23.31919044,11.89977277,8.13625862,77.32891674,216.92714566,80.04442978,80.75659891,9.01496204,9.58015577,0,0,0,0,0.73108369,0.46400804,0.31429099,0.20147028,0.13080886,0.08617523,11.9,0.58092094,0.32866319,0.18230792,0.10416293,0.06045632,0.03367131,187.4,2.1958169,2.1947489,2.19558011,1.82112136,1.88203503,0,1.84385353,14.38424915,21.93251065,12.57163962,9.26763308,7.06367844,5.51521484,100.1441821,1.78666667,70.57561625,413,0.43118641,33792,110.88856421,13260,10.25,0.98598958,9.24976892,67.87819735,0,17.1500058,0,0,0,0,0,0,456.5022031,2.93232187,5.14590655,34.82666667,7.38264507,6.46206897,0.20967742,0.0071915,0.07222222,0.0421875,0.02803419,0.0203125,0.02135338,0.01063925,0.01067559,0.00889286,89.93139256,38.86838185,0.4,1.93991037,1.8,19.8792532,1,41.83597119,7.01278132,0,8.7768434,9.08077751,0,37.09006409,0,0,0,90.65548466,37.17343025,147.96039785,94.06645863,0.875,65.5,2478,2.9492554,63.93395771,1,0,1,19976,4.39760594,365,21.93251065,14.38424915,12.57163962,9.26763308,7.06367844,5.51521484,3.58351894,53.08375642,18.03075694,6.5,0.22293644,2.88888889,1.6875,1.09333333,0.8125,0.81142857,0.41493056,0.37364575,0.31125,4.823E-05,17.42762832,10.18855903,7.2923169,4.79149466,3.26464152,2.15496413,473.6522089,2349.67857143,2350.86307917,2349.95855443,2898.66433915,2794.56042054,28.73278102,0.56198413,0.30364683,0.15315323,0.08483246,4.11857523,237.96574946,410.1972965759,30,339.976,95.53,2.5003,176.8100101638,368.1710818279,28,313.456,106.53,2.0218,163.7608144577,48.050089058,4,46.064,20.23,-0.0014,21.3900676527,7.6622351601,6.804793331,7,5.2659416708,-1444.1428571428,28,12,29,12,1476,2,2,664,328,134,9337,2,37,14,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,9494,148,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,0,0,0,0,0,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,12,114,118,2334,21.34029349,10.39295469,7.29711682,59.30701981,176.21729282,80.04442978,101.11464886,0,9.58015577,0,0,0,0,0.73279632,0.46021532,0.3170973,0.2020996,0.12727353,0.08555775,11.71428571,0.56283882,0.31766413,0.18101332,0.10521163,0.05969432,0.03252832,166.71428571,2.17454462,2.17352251,2.07213004,1.86352438,1.91810978,0,1.81094329,13.34624435,20.51829709,12.04969753,8.69028281,6.36367656,5.21902299,93.42840427,1.75510204,61.92506411,397,0.4475247,30622,100.72950105,10649,10.25,0.95299239,7.92102512,61.93977449,0,17.1500058,0,0,0,0,0,0,409.11354125,2.95638446,4.98894281,30.47959184,7.08302987,6.17460317,0.22413793,0.00651032,0.07017544,0.03885135,0.02895238,0.02195946,0.02318367,0.0109623,0.01203291,0.01075893,83.37246573,39.402469,0.42857143,1.93568799,1.78723404,18.49295884,1,48.16821882,7.01278132,0,13.78768368,9.08077751,0,37.09006409,0,0,0,90.65548466,26.56237538,123.53448615,70.37167544,0.875,61.5,2031.66666667,2.94168239,59.2477245,1,0,1,17377,4.52495941,347,20.51829709,13.34624435,12.04969753,8.69028281,6.36367656,5.21902299,3.58351894,49.36582361,17.21404379,6.5,0.16926844,2.66666667,1.4375,1.01333333,0.8125,0.81142857,0.38368056,0.3489544,0.30125,9.645E-05,15.75948684,9.21225977,6.87850627,4.52410026,2.98471583,1.9842277,426.26354704,1936.71428571,1937.64787099,2076.15283368,2297.29526185,2225.77931278,27.13056266,0.57117347,0.30183816,0.14372614,0.08419993,3.9469616,216.74660141,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,6,1,1,0,0,0,12,4,30,0,12,11,1,0,-2,3,0,0,0.0120132,-5.011,0,172.058,290.763,0,0.0047153245,302.367,116.721,80.341,43.227,29.31,-1.969,-3.297,0.087,-2.569,14.951,4.119,21.867,12.921,-5.372,44.898,765.188,16.598,0,0,6.5,0,0,2,0.7834003,1380.004,0,-7.775,2.716,0,0,-6.978,1.225,1.19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69,3324,Famciclovir,1,Delivering bioactive cyclic peptides that target Hsp90 as prodrugs,EXT_B,none,none,unknown,unknown,0,1,1,CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C,1,3.39,-7.36647463,5.44,-5.84296417,1.244,1.295,2.4692,False,1.2320924681,1.347297803,-0.730861,4.128806,-0.639146,0.619082,-0.517859,1.136941,23,9,24,10,770,0,2,424,209,112,5291,1,29,13,7,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,9,5434,125,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,168,0,0,0,0,0,0,28,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,11,82,67,1328,17.0103424,7.77401295,5.09818353,49.63553844,131.70149534,24.36915176,110.49856747,29.50284207,-1.44152181,0,4.72429758,0,0,0.73128811,0.4563499,0.31454245,0.19119658,0.11836643,0.08193998,9.08695652,0.56781199,0.29811668,0.16046514,0.08648004,0.04432935,0.02557095,115.47826087,2.23415387,2.23127241,2.23345419,1.39836178,1.5032419,0,1.78902193,10.9523975,16.81962648,10.06535835,7.07427345,5.44485559,4.5886391,48.0205232,1.31568998,43.90892362,378,0.46948869,18943,76.56139971,5180,9.5,0.89435005,5.74950531,47.23905253,0,0,0,0,0,0,0,0,348.99037084,2.03572201,3.95552611,19.75803403,5.97491462,5.24901186,0.22916667,0.01171649,0.07638889,0.03376437,0.04205128,0.0248251,0.01339138,0.01656687,0.01011687,0.01150077,70.86566878,31.54489126,0.39130435,1.94617408,1.79220779,15.31490501,0.5,16.58840227,26.56893527,16.19448089,0,18.16155501,0,42.33999399,16.47249929,8.23624965,0,0,5.83499244,118.54053814,80.05272389,0.83333333,52.5,1187.79310345,2.47489172,47.45367965,2,0.22222222,1.22222222,10427,4.30653557,345,16.81962648,10.9523975,10.06535835,7.07427345,5.44485559,4.5886391,3.36729583,39.95074187,13.89875683,5.5,0.1405979,2.44444444,0.97916667,1.09333333,0.67027778,0.33478458,0.39760488,0.26303855,0.23001543,0.00047251,13.05967575,7.15480041,5.13488445,3.1997614,2.03914988,1.4319732,348.99037084,1057.73809524,1059.10848097,1058.0883271,1733.29800499,1608.51355856,22.74345114,0.57251553,0.29296935,0.14783341,0.09156714,3.51087058,166.60171801,321.143704088,23,251.808,122.22,0.541,132.3656478874,60.021129368,4,49.296,37.3,0.0909,24.0599489945,279.133139404,20,218.472,116.15,-0.0298,115.1549300812,0.2150268846,0.2256398989,0.2,0.3211364615,-3.0503355705,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.48051948,0.88366084,0,27.49968182,24.4259117,0,24.54418998,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.57912415,0.30274943,0.16386054,0,0,0,4.5,3.22290821,3.21999329,3.22150347,1.73609071,1.87994098,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.30048044,0.375,-2.24889726,89,0.5,148,4.5,12,2.75,0.90824829,0.76889969,2.57403127,0.81127812,17.1500058,0,0,0,0,0,0,59.3197777,2.75,1.88888889,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,7.55555556,0,1.31607401,1.2,1.09861229,0,32.82100915,0,0,0,0,0,0,0,0,0,0,10.34967602,33.29909832,0,1,10,9,0.81127812,4,0,0,0,166,1,52,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.31649658,0.90824829,0.49158162,0,0,0,76.46978349,6.625,6.6302682,6.6275376,11.680798,10.83587089,2.89383797,0.5,0,0,0,1.22474487,7.34846923,20,9,21,10,492,1,2,363,177,98,3638,1,26,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,9,3745,111,0,0,0,0,0,0,0,0,0,0,0,0,0,0,29,121,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,11,66,60,906,14.38454431,6.42000097,3.73742691,39.28586242,107.27558363,40.24168101,90.75762689,20.48788003,-1.44152181,0,4.72429758,0,0,0.72675847,0.45697883,0.30365748,0.1911576,0.11893793,0.08039207,8.85,0.55951964,0.29876689,0.16124546,0.08634299,0.04324978,0.02412279,90.6,2.20992137,2.20691333,2.20928919,1.43474487,1.53880576,0,1.74677398,9.59655545,14.53516943,8.50240952,6.49935849,4.99539315,4.01960351,37.29963859,1.28,33.44840458,314,0.46397092,12669,62.99101732,3317,8,0.89630068,4.61743942,38.97035677,0,0,0,0,0,0,0,0,301.33140975,2.01662478,3.75944397,15.26,5.49066193,4.76842105,0.21428571,0.01171649,0.07936508,0.03766026,0.04242424,0.02662698,0.01332379,0.01508468,0.01259763,0.01088606,61.95212472,26.31641761,0.45,1.96630722,1.81818182,13.52314554,0.5,23.44596948,26.56893527,16.19448089,5.01084028,9.08077751,0,26.66899064,16.47249929,8.23624965,0,0,5.83499244,91.17579247,72.64188183,0.83333333,45.5,789.27586207,2.5037017,40.59588745,2,0.22222222,1.22222222,7106,4.34267693,291,14.53516943,9.59655545,8.50240952,6.49935849,4.99539315,4.01960351,3.36729583,34.43377828,11.24970145,4.5,0.07029895,2.22222222,0.97916667,0.93333333,0.55916667,0.25315193,0.24135488,0.18896447,0.13063272,0.00115741,11.19039276,6.27410476,4.51487278,2.93566156,1.81649059,1.2061397,301.33140975,716.5952381,717.56084753,716.81007914,1126.62094763,1048.50416693,20.11856647,0.56922619,0.31271923,0.15839465,0.09134393,3.24468118,137.95149591,9,0,0,0,0,0,9,1,23,0,9,8,2,0,-2,3,0,0,0.0177678,-3.178,0,242.816,285.106,0,0.0007915603,108.831,142.18,63.95,49.349,19.14,-2.421,-5.218,-0.297,-4.843,11.243,1.144,19.411,12.688,-3.765,33.361,636.753,0,0,0,8,0,0,2,0.804295,1089.763,0,-7.663,2.42,0,0,-6.665,1.067,1.083,1,0,0,0,0,0,0,0,0,0,0,0,0,0,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70,10902695,O-Acetyl(S)-propranolol,1,Substrate Specificity of Carboxylesterase Isozymes and Their Contribution to Hydrolase Activity in Human Liver and Small 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71,101631876,(S)-N-(1-Methylethyl)-2-(propanoyloxy)-3-(1-naphthyloxy)-1-propanamine,1,Substrate Specificity of Carboxylesterase Isozymes and Their Contribution to Hydrolase Activity in Human Liver and Small 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72,101631875,(R)-N-(1-Methylethyl)-2-(propanoyloxy)-3-(1-naphthyloxy)-1-propanamine,1,Substrate Specificity of Carboxylesterase Isozymes and Their Contribution to Hydrolase Activity in Human Liver and Small Intestine,EXT_A,maybe,1.36,recombinant,LC-FD,1,1,0,CCC(=O)O[C@H](CNC(C)C)COC1=CC=CC2=CC=CC=C21,1,3.2904013433,-8.44557381,3.870966546,-7.77996826,2.582,1.348,2.627,False,1.233542,1.3535309749,-4.096426,3.211878,-0.657782,0.582496,-0.504528,1.087024,23,10,24,11,756,1,2,421,207,110,5206,1,31,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,5328,123,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,80,69,1298,17.61106077,8.77796393,5.43331453,57.32370419,193.147025,62.25677872,43.27734837,18.02992409,5.65210217,5.39853198,0,0,0,0.72419521,0.46235648,0.30848612,0.19604856,0.12365856,0.0842065,9,0.61389426,0.3429815,0.19255264,0.09814938,0.05216949,0.0304062,112.86956522,2.30746837,2.3052249,2.30661582,1.33789981,1.44216425,0,1.82378993,11.09655545,16.65648977,9.56306969,7.25379675,5.56463527,4.63135776,45.8837396,1.2173913,42.70194813,277,0.40189453,11872,77.07709235,4927,6.25,1.02894449,6.72127201,47.02094252,0,0.02496178,0,0,0,0,0,0,385.06045274,1.85307792,4.59893197,18.47258979,5.81534022,5.13043478,0.1875,0.00893616,0.07168459,0.03427419,0.03412698,0.01697531,0.01714286,0.01144547,0.01002771,0.00978125,69.33555199,19.19968052,0.43478261,1.97066954,1.84,15.60258708,0.5,18.05488587,9.9459821,0,0,9.08077751,18.52556751,15.67100335,0,0,0,63.97400806,32.94198637,97.96134092,118.92986283,0.83333333,49.5,1155.14285714,2.47489172,47.65728716,2,0.2,1.2,8184,4.19891388,270,16.65648977,11.09655545,9.56306969,7.25379675,5.56463527,4.63135776,3.55534806,40.05224127,12.35130148,4.5,0.10723396,2.22222222,1.0625,0.95555556,0.45833333,0.42857143,0.30902778,0.25069287,0.195625,0.00040921,14.11956791,8.23155595,5.96913179,3.631527,2.34762694,1.67234099,385.08541452,1030.93452381,1031.944556,1031.30403159,1763.56641729,1636.15273949,22.64586983,0.56019669,0.3073677,0.1575256,0.09080726,3.50316899,167.09229696,316.1907201121,23,265.344,52.14,2.5122,137.3360214235,74.036779432,5,62.032,37.3,0.481,30.4248911089,278.1566803321,20,223.024,46.07,1.5513,115.2520022612,0.2661693379,0.2781404692,0.25,0.8096375081,0.3100625282,5,0,4,0,11,0,0,19,13,16,36,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,68,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,5,4,18,4.63636364,1.91136364,3.63636364,16.18466846,40.70985284,0,45.10983081,0,0,0,0,0,0,0.85689141,0.5675139,0.45052379,0.40824829,0,0,2.6,0.61251373,0.37209778,0.18682298,0.15122573,0,0,7.2,3.09478184,3.09315707,3.093999,2.06946013,2.18943108,11,2.53953886,2.27005561,4.28445705,1.80209514,0.81649658,0,0,4.83786373,0.48,-3.48876047,82,0.48611111,199,6.66666667,28,2.5,1.11629334,1.77235537,4.23754374,1.37095059,0,0,0,0,0,0,0,102.00435211,2.41203704,2.36805556,1.36,1.94935887,1.8,0.375,0,0.11111111,0,0,0,0,0,0,0,14.7750342,8.18055556,0,1.43096908,1.30434783,1.79175947,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,10.61105488,0,46.28346642,0,0.5,12,18,0.97095059,5.66666667,0,0,0,211,1.54200312,54,4.28445705,2.27005561,1.80209514,0.81649658,0,0,0,5.22222222,2.80360216,1.5,0,0.44444444,0,0,0,0,0,0,0,0.40824829,3.06256867,1.48839111,0.74729193,0.30245145,0,0,102.00435211,14.75,14.757526,14.75362514,21.97256858,20.76552984,4.30149493,0.51666667,0.2,0,0,1.40069318,11.50535617,19,10,20,11,444,1,2,345,167,92,3234,1,25,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,3306,103,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,60,59,792,14.00330236,6.66440584,4.030438,41.13903574,152.43717216,78.12930797,23.5364078,9.01496204,5.65210217,5.39853198,0,0,0,0.71920663,0.45823519,0.30973437,0.19323461,0.12344373,0.0854795,8.78947368,0.60753569,0.33925721,0.19836669,0.09872315,0.05275836,0.03047228,83.36842105,2.18250737,2.18059343,2.18186059,1.37968485,1.47490597,0,1.71463773,9.1647038,13.66492594,8.05309374,5.99027304,4.69086182,4.01753634,31.25819952,1.29639889,30.29589681,209,0.39869866,6796,58.37626263,2849,4.75,1.01777162,4.91177316,36.33364359,0,0.02496178,0,0,0,0,0,0,315.28255807,1.77651077,3.87520377,13.65096953,5.35631016,4.63157895,0.175,0.00884749,0.07692308,0.0325,0.0378836,0.01827485,0.01496599,0.01202877,0.01127488,0.011,56.92794549,13.23684044,0.52631579,1.99452162,1.86885246,13.11768043,0.5,24.91245307,9.9459821,0,5.01084028,0,18.52556751,0,0,0,0,53.36295319,32.94198637,51.67787449,118.92986283,0.83333333,40.5,680,2.52398607,38.12741703,2,0.2,1.2,4897,4.37806448,209,13.66492594,9.1647038,8.05309374,5.99027304,4.69086182,4.01753634,3.55534806,32.45014445,9.37305806,3.5,0.06193246,2,0.8125,0.79555556,0.34722222,0.2244898,0.16840278,0.13529856,0.11,0.00141753,11.54317814,6.78514412,5.15753384,3.06041777,2.0048175,1.43219733,315.30751985,628.55952381,629.13190886,628.74240338,990.09684123,925.72888219,19.27937946,0.56409774,0.30403158,0.15866848,0.09327831,3.18639504,127.32831336,4,0,0,0,1,0,10,3,23,0,10,8,1,0,1,3,0,0,0.006272,-3.476,0,45.038,361.909,0,0.0187110692,270.671,54.011,100,924.075,502.532,0.001,-6.915,0.622,-2.691,11.553,4.308,15.134,7.383,-4.536,38.076,677.618,0,0,0,4.25,0,0,1,0.79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73,91146589,(R)-N-(1-Methylethyl)-2-(butanoyloxy)-3-(1-naphthyloxy)-1-propanamine,1,Substrate Specificity of Carboxylesterase Isozymes and Their Contribution to Hydrolase Activity in Human Liver and Small 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74,102094116,Hexanoic acid (1S)-1-[(1-naphthyl)oxymethyl]-2-(isopropylamino)ethyl ester,1,Substrate Specificity of Carboxylesterase Isozymes and Their Contribution to Hydrolase Activity in Human Liver and Small Intestine,EXT_A,maybe,3.15,recombinant,LC-FD,1,1,0,CCCCCC(=O)O[C@@H](CNC(C)C)COC1=CC=CC2=CC=CC=C21,1,4.7107753077,-8.18723202,3.6347888522,-8.25939274,2.643,1.376,2.656,False,1.233167,1.3529165606,-3.961465,3.262238,-0.690402,0.577518,-0.478804,1.056322,26,10,27,11,1200,1,2,575,281,122,7553,1,34,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,7696,135,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,12,99,122,1887,20.57018071,11.07447923,7.19638027,74.82868152,241.9988484,62.25677872,43.27734837,18.02992409,5.65210217,5.39853198,0,0,0,0.72222347,0.46653909,0.31325304,0.19643375,0.12772692,0.08536259,10.80769231,0.62464955,0.360428,0.20802015,0.10818265,0.05801136,0.03231444,145.15384615,2.20794608,2.20599349,2.20718029,1.31212625,1.41016782,0,1.79936663,12.59655545,18.77781011,10.65060332,7.85735014,6.25861901,5.03639271,59.87805294,1.60650888,56.41581252,289,0.36500276,15344,90.33514541,8048,6.25,1.08128399,8.76169381,55.96286444,0,0.02496178,0,0,0,0,0,0,451.41725347,1.78969829,5.10500056,24.62721893,6.6121101,5.80615385,0.16666667,0.00707411,0.06535948,0.03492647,0.03236111,0.01657706,0.01428571,0.00965712,0.00967986,0.00841518,78.33555199,21.23525545,0.38461538,1.97403175,1.85714286,17.68202862,0.5,18.05488587,9.9459821,0,0,9.08077751,18.52556751,15.67100335,0,0,0,75.64399295,38.77697881,146.81316432,118.92986283,1,55.5,1721,2.88815451,54.04343989,2,0.2,1.2,11152,4.6786522,282,18.77781011,12.59655545,10.65060332,7.85735014,6.25861901,5.03639271,3.55534806,45.22904616,13.52062159,4.5,0.14855627,2.22222222,1.1875,1.03555556,0.51388889,0.42857143,0.30902778,0.30007559,0.235625,0.00014468,16.24088825,9.73155595,7.07268518,4.32730609,2.84255674,1.90655193,451.44221525,1550.55952381,1551.88819571,1551.0643807,2552.3035744,2379.14458192,25.41088948,0.55068681,0.29559432,0.1569245,0.08883354,3.82598432,194.42876949,358.2376703041,26,304.448,52.14,3.6825,156.4308477667,116.083729624,8,101.224,37.3,1.6513,49.5197174521,278.1566803321,20,223.08,46.07,1.5513,115.2520022612,0.417332165,0.4537564999,0.4,0.8096375081,1.0644620641,8,0,7,0,38,0,0,65,39,28,211,0,5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,288,26,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,0,15,12,79,7.63636364,4.78704857,6.85204991,33.68964578,89.56167625,0,45.10983081,0,0,0,0,0,0,0.80072217,0.53857937,0.41280411,0.27700556,0.20064646,0.14433757,4.875,0.64798613,0.42691302,0.26440647,0.19883911,0.13155643,0.07731091,19.75,2.90254696,2.90204792,2.90230656,2.49989578,2.55824244,26,2.71584276,3.77005561,6.40577739,2.88962877,1.38502781,0.80258586,0.4330127,15.31211932,0.90625,-9.16272762,94,0.40481481,638,14.1,185,2.5,1.28073905,4.56945545,10.29011909,1.40563906,0,0,0,0,0,0,0,168.36115284,2.34865741,2.87412415,3.75,3.22379546,2.82142857,0.21428571,0,0.06349206,0.05,0.04,0.03703704,0,0,0,0,23.7750342,10.14324074,0,1.6223896,1.5,3.87120101,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,22.28103976,5.83499244,95.13528983,0,1,18,79,1.90563906,10.86190476,0,0,0,578,2.99909413,66,6.40577739,3.77005561,2.88962877,1.38502781,0.80258586,0.4330127,0,9.73111111,4.7870458,1.5,0,0.44444444,0.25,0.16,0.11111111,0,0,0,0,0.14433757,5.18388901,2.98839111,1.85084532,0.99419556,0.52622573,0.23193274,168.36115284,73.125,73.1392994,73.13188776,86.8478803,84.5545067,8.37018602,0.50208333,0.21151245,0.08678977,0.04300595,1.90945238,25.92195845,19,10,20,11,444,1,2,345,167,92,3234,1,25,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,3306,103,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,60,59,792,14.00330236,6.66440584,4.030438,41.13903574,152.43717216,78.12930797,23.5364078,9.01496204,5.65210217,5.39853198,0,0,0,0.71920663,0.45823519,0.30973437,0.19323461,0.12344373,0.0854795,8.78947368,0.60753569,0.33925721,0.19836669,0.09872315,0.05275836,0.03047228,83.36842105,2.18250737,2.18059343,2.18186059,1.37968485,1.47490597,0,1.71463773,9.1647038,13.66492594,8.05309374,5.99027304,4.69086182,4.01753634,31.25819952,1.29639889,30.29589681,209,0.39869866,6796,58.37626263,2849,4.75,1.01777162,4.91177316,36.33364359,0,0.02496178,0,0,0,0,0,0,315.28255807,1.77651077,3.87520377,13.65096953,5.35631016,4.63157895,0.175,0.00884749,0.07692308,0.0325,0.0378836,0.01827485,0.01496599,0.01202877,0.01127488,0.011,56.92794549,13.23684044,0.52631579,1.99452162,1.86885246,13.11768043,0.5,24.91245307,9.9459821,0,5.01084028,0,18.52556751,0,0,0,0,53.36295319,32.94198637,51.67787449,118.92986283,0.83333333,40.5,680,2.52398607,38.12741703,2,0.2,1.2,4897,4.37806448,209,13.66492594,9.1647038,8.05309374,5.99027304,4.69086182,4.01753634,3.55534806,32.45014445,9.37305806,3.5,0.06193246,2,0.8125,0.79555556,0.34722222,0.2244898,0.16840278,0.13529856,0.11,0.00141753,11.54317814,6.78514412,5.15753384,3.06041777,2.0048175,1.43219733,315.30751985,628.55952381,629.13190886,628.74240338,990.09684123,925.72888219,19.27937946,0.56409774,0.30403158,0.15866848,0.09327831,3.18639504,127.32831336,4,0,0,0,1,0,10,3,26,0,10,11,1,0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75,M83,R_Propanolol-heptylester,0,Substrate Specificity of Carboxylesterase Isozymes and Their Contribution to Hydrolase Activity in Human Liver and Small Intestine,EXT_A,maybe,2.04,recombinant,LC-FD,1,1,0,CCCCCCC(=O)O[C@@H](CNC(C)C)COc1cccc(c12)cccc2,0,3.21,-8.35540199,7.0331623755,-6.12054396,2.446,1.379,2.659,False,1.233347,1.3527922827,-3.958008,3.260772,-0.689002,0.578661,-0.475941,1.054602,27,10,28,11,1379,1,2,643,314,126,8546,1,35,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,8692,139,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,12,107,140,2134,21.55858844,11.86473825,7.79886652,80.66367396,258.28278954,62.25677872,43.27734837,18.02992409,5.65210217,5.39853198,0,0,0,0.72166359,0.46773412,0.31440448,0.19774025,0.12870791,0.08618157,11.62962963,0.62770352,0.36541271,0.21217824,0.11164161,0.06038667,0.03411195,158.07407407,2.15766795,2.15584657,2.15694858,1.30256601,1.39734035,0,1.77795014,13.09655545,19.4849169,11.00415671,8.10735014,6.43539571,5.17089391,64.45919261,1.74485597,61.92255265,293,0.35349551,16812,94.64495504,9548,6.25,1.09623814,9.47359292,59.10309826,0,0.02496178,0,0,0,0,0,0,473.53618705,1.78261212,5.19332964,27.33607682,6.95160315,6.07977208,0.16071429,0.00645897,0.06349206,0.03392857,0.03138047,0.01605903,0.01514154,0.00908905,0.00937736,0.00785417,81.33555199,21.64086712,0.37037037,1.9749875,1.86206897,18.3751758,0.5,18.05488587,9.9459821,0,0,9.08077751,18.52556751,15.67100335,0,0,0,81.47898539,38.77697881,163.09710546,118.92986283,0.875,57.5,1960.28571429,2.93564989,56.08919691,2,0.2,1.2,12398,5.00921611,286,19.4849169,13.09655545,11.00415671,8.10735014,6.43539571,5.17089391,3.55534806,46.90337648,13.9094544,4.5,0.14855627,2.22222222,1.1875,1.03555556,0.51388889,0.46938776,0.30902778,0.30007559,0.235625,0.0001023,16.94799503,10.23155595,7.42623857,4.57730609,3.01933343,2.04671697,473.56114883,1774.43452381,1775.86940895,1774.98449706,2865.88262677,2677.47519606,26.35889607,0.54880952,0.29390564,0.15549182,0.087276,3.94030583,203.23208243,372.2533203681,27,317.328,52.14,4.0726,162.7957898811,129.0921032359,9,113.752,40.13,0.7067,55.8846595664,260.1645053641,19,219.096,46.07,1.5513,113.7603615029,0.4961941409,0.5191879359,0.4736842105,0.8710657695,0.4555534068,9,0,8,0,57,0,0,87,51,32,320,0,6,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,416,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,0,19,16,114,8.48051948,5.61420004,7.48051948,56.67464402,105.84561738,0,24.54418998,0,0,0,0,0,0,0.79032046,0.53375695,0.40539777,0.27250463,0.19587251,0.14187848,5.66666667,0.65022561,0.43361356,0.27283358,0.20574237,0.13922285,0.09180678,25.33333333,2.89044291,2.89006228,2.89025955,2.57287587,2.620204,35,2.74669091,4.27005561,7.11288418,3.24318216,1.63502781,0.97936255,0.5675139,20.47815658,1.03703704,-11.66277512,109,0.37171088,938,16.83571429,297,2.75,1.30084067,5.29014809,12.54973785,1.35164412,17.1500058,0,0,0,0,0,0,169.91444558,2.59157124,2.85134212,4.81481481,3.65148372,3.16666667,0.1875,0,0.05555556,0.04166667,0.032,0.02777778,0.02721088,0,0,0,26.7750342,11.59786281,0,1.66055154,1.54285714,4.56434819,0,32.82100915,0,0,0,0,0,0,0,0,0,28.1160322,11.40860602,114.718804,0,0.75,20,114,1.9749375,12.64761905,0,0,0,816,3.44864484,74,7.11288418,4.27005561,3.24318216,1.63502781,0.97936255,0.5675139,0,11.26331633,5.37658708,1.5,0,0.44444444,0.25,0.16,0.11111111,0.08163265,0,0,0,0.10206207,5.85203049,3.46890846,2.18266864,1.23445423,0.69611426,0.36722712,187.06445138,107.25,107.2665572,107.2579753,123.13965087,120.48416565,9.64410136,0.50185185,0.21578884,0.09110149,0.04522029,2.06700257,31.27543705,19,10,20,11,444,1,2,345,167,92,3234,1,25,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,3306,103,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,60,59,792,14.00330236,6.66440584,4.030438,41.13903574,152.43717216,78.12930797,23.5364078,9.01496204,5.65210217,5.39853198,0,0,0,0.71920663,0.45823519,0.30973437,0.19323461,0.12344373,0.0854795,8.78947368,0.60753569,0.33925721,0.19836669,0.09872315,0.05275836,0.03047228,83.36842105,2.18250737,2.18059343,2.18186059,1.37968485,1.47490597,0,1.71463773,9.1647038,13.66492594,8.05309374,5.99027304,4.69086182,4.01753634,31.25819952,1.29639889,30.29589681,209,0.39869866,6796,58.37626263,2849,4.75,1.01777162,4.91177316,36.33364359,0,0.02496178,0,0,0,0,0,0,315.28255807,1.77651077,3.87520377,13.65096953,5.35631016,4.63157895,0.175,0.00884749,0.07692308,0.0325,0.0378836,0.01827485,0.01496599,0.01202877,0.01127488,0.011,56.92794549,13.23684044,0.52631579,1.99452162,1.86885246,13.11768043,0.5,24.91245307,9.9459821,0,5.01084028,0,18.52556751,0,0,0,0,53.36295319,32.94198637,51.67787449,118.92986283,0.83333333,40.5,680,2.52398607,38.12741703,2,0.2,1.2,4897,4.37806448,209,13.66492594,9.1647038,8.05309374,5.99027304,4.69086182,4.01753634,3.55534806,32.45014445,9.37305806,3.5,0.06193246,2,0.8125,0.79555556,0.34722222,0.2244898,0.16840278,0.13529856,0.11,0.00141753,11.54317814,6.78514412,5.15753384,3.06041777,2.0048175,1.43219733,315.30751985,628.55952381,629.13190886,628.74240338,990.09684123,925.72888219,19.27937946,0.56409774,0.30403158,0.15866848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76,102094118,Isobutyric acid (1S)-1-[(1-naphthyl)oxymethyl]-2-(isopropylamino)ethyl ester,1,Substrate Specificity of Carboxylesterase Isozymes and Their Contribution to Hydrolase Activity in Human Liver and Small Intestine,EXT_A,yes,10,recombinant,LC-FD,1,1,0,CC(C)C(=O)O[C@@H](CNC(C)C)COC1=CC=CC2=CC=CC=C21,1,3.0352200909,-8.83987522,3.8228985077,-8.17828655,2.707,1.385,2.664,False,1.231852,1.3577338988,-3.714284,3.530216,-0.704637,0.574672,-0.472468,1.04714,24,10,25,11,858,1,2,442,218,116,5795,1,33,13,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,5932,130,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,85,70,1449,18.59628869,8.9300722,5.69427617,63.15869664,209.43096613,62.25677872,43.27734837,18.02992409,5.65210217,5.39853198,0,0,0,0.73028055,0.45876937,0.31124092,0.19652207,0.12232352,0.08333284,9.08333333,0.62457547,0.34457086,0.20355473,0.09740934,0.05171196,0.0304611,120.75,2.32358906,2.32134551,2.32272458,1.34235094,1.44734878,0,1.84856301,11.46923425,17.52673326,10.2709505,7.66436061,5.62688196,4.74997177,52.41642581,1.25694444,46.03907512,283,0.43135833,12736,82.23704906,5594,6.25,1.03371257,6.91942503,49.77403511,0,0.02496178,0,0,0,0,0,0,407.17938632,1.84844829,4.92995048,19.58333333,5.94022153,5.25,0.2,0.00908071,0.08080808,0.03219697,0.03846743,0.01963602,0.01587302,0.01388889,0.01034743,0.01105978,71.57162479,20.18995098,0.41666667,1.94838763,1.8,16.00805219,0.5,18.05488587,9.9459821,0,0,9.08077751,18.52556751,15.67100335,0,0,0,74.58506294,32.94198637,109.46921962,118.92986283,0.83333333,51.5,1298.42857143,2.47125184,50.3047619,2,0.2,1.2,8938,4.24433075,278,17.52673326,11.46923425,10.2709505,7.66436061,5.62688196,4.74997177,3.55534806,42.15113687,14.08490006,5,0.13621059,2.66666667,1.0625,1.11555556,0.56944444,0.42857143,0.40277778,0.30007559,0.254375,0.00033411,14.98981139,8.61427145,6.71730606,3.79896443,2.37875028,1.73628263,407.2043481,1158.80952381,1159.92576924,1159.22414796,1981.14546966,1838.48335363,23.45989887,0.57157738,0.3108146,0.1501651,0.08769897,3.55633668,178.31805708,330.2063701761,24,278.64,52.14,2.7582,143.7009635379,88.052429496,6,75.04,37.3,0.727,36.7898332233,278.1566803321,20,222.92,46.07,1.5513,115.2520022612,0.3165569469,0.3366230038,0.3,0.8096375081,0.4686392058,6,0,5,0,16,0,0,24,16,22,61,0,4,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,108,21,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,7,4,29,5.63636364,1.92980797,2.63636364,22.0196609,56.99379398,0,45.10983081,0,0,0,0,0,0,0.85911676,0.52854688,0.41467231,0.33333333,0,0,2.66666667,0.65546869,0.37422132,0.24882303,0.12347529,0,0,9.66666667,3.46592901,3.46458836,3.4652831,2.54167697,2.65865063,20,2.99349724,2.64273441,5.15470054,2.48803387,1.33333333,0,0,8.87923171,0.44444444,-4.59251227,88,0.54814815,272,9.33333333,47,2.5,1.12266397,1.81284991,5.85576682,0.91829583,0,0,0,0,0,0,0,124.12328569,2.40740741,2.69907407,1.77777778,2.081666,1.93333333,0.4,0,0.14814815,0,0,0,0,0,0,0,17.011107,9.37962963,0,1.44224957,1.28571429,2.19722458,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,21.22210975,0,57.79134512,0,0.5,14,29,0.91829583,7.66666667,0,0,0,280,1.5205176,62,5.15470054,2.64273441,2.48803387,1.33333333,0,0,0,6.94444444,3.78603695,2,0,0.88888889,0,0,0,0,0,0,0,0.33333333,3.93281216,1.87110662,1.49293821,0.49390115,0,0,124.12328569,24.875,24.8847838,24.87971268,34.26433915,32.69518879,5.39470533,0.57777778,0.26666667,0,0,1.47474487,17.06394529,19,10,20,11,444,1,2,345,167,92,3234,1,25,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,3306,103,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,60,59,792,14.00330236,6.66440584,4.030438,41.13903574,152.43717216,78.12930797,23.5364078,9.01496204,5.65210217,5.39853198,0,0,0,0.71920663,0.45823519,0.30973437,0.19323461,0.12344373,0.0854795,8.78947368,0.60753569,0.33925721,0.19836669,0.09872315,0.05275836,0.03047228,83.36842105,2.18250737,2.18059343,2.18186059,1.37968485,1.47490597,0,1.71463773,9.1647038,13.66492594,8.05309374,5.99027304,4.69086182,4.01753634,31.25819952,1.29639889,30.29589681,209,0.39869866,6796,58.37626263,2849,4.75,1.01777162,4.91177316,36.33364359,0,0.02496178,0,0,0,0,0,0,315.28255807,1.77651077,3.87520377,13.65096953,5.35631016,4.63157895,0.175,0.00884749,0.07692308,0.0325,0.0378836,0.01827485,0.01496599,0.01202877,0.01127488,0.011,56.92794549,13.23684044,0.52631579,1.99452162,1.86885246,13.11768043,0.5,24.91245307,9.9459821,0,5.01084028,0,18.52556751,0,0,0,0,53.36295319,32.94198637,51.67787449,118.92986283,0.83333333,40.5,680,2.52398607,38.12741703,2,0.2,1.2,4897,4.37806448,209,13.66492594,9.1647038,8.05309374,5.99027304,4.69086182,4.01753634,3.55534806,32.45014445,9.37305806,3.5,0.06193246,2,0.8125,0.79555556,0.34722222,0.2244898,0.16840278,0.13529856,0.11,0.00141753,11.54317814,6.78514412,5.15753384,3.06041777,2.0048175,1.43219733,315.30751985,628.55952381,629.13190886,628.74240338,990.09684123,925.72888219,19.27937946,0.56409774,0.30403158,0.15866848,0.09327831,3.18639504,127.32831336,4,0,0,0,1,0,10,3,24,0,10,8,1,0,1,3,0,0,0.0063092,-3.76,0,38.118,364.525,0,0.0310248538,270.972,50.403,100,1074.797,591.684,0.095,-6.585,0.725,-2.562,11.815,4.554,15.845,7.329,-4.464,39.473,673.615,0,0,0,4.25,0,0,1,0.8124372,1203.802,0,-8.406,2.707,0,0,-7.687,1.181,1.237,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,7,1
77,M85,R_Propanolol cyclohexane ester,0,Substrate Specificity of Carboxylesterase Isozymes and Their Contribution to Hydrolase Activity in Human Liver and Small Intestine,EXT_A,maybe,2.69,recombinant,LC-FD,1,1,0,C1CCCCC1C(=O)O[C@H](C[NH2+]C(C)C)COc2cccc(c23)cccc3,0,3.1465282455,-9.4899559,7.9558391764,-5.31523228,3.547,1.424,2.704,False,1.233493,1.3556491176,-4.004885,3.245581,-0.641772,0.577333,-0.518734,1.096067,27,16,29,17,1273,1,3,590,278,134,8785,2,38,16,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,8529,152,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,18,101,98,2000,20.00588404,9.98266485,5.86816365,71.11154909,241.9988484,62.25677872,43.27734837,18.02992409,5.65210217,5.39853198,0,0,0,0.70600989,0.45279415,0.30065852,0.19108207,0.12500636,0.08386941,10.2962963,0.61204983,0.35434715,0.20782998,0.11204394,0.06339972,0.03762441,148.14814815,1.84076836,1.83912515,1.84011675,1.08440976,1.16642884,0,1.50332002,13.13103029,19.06226716,11.42502366,8.98085719,7.25036891,5.95472792,55.19128249,1.39643347,108.63755194,301,0.35563368,17126,98.31707459,8317,6.25,1.06304146,7.39674205,58.39682526,0,0.02496178,0,0,0,0,0,0,447.70012104,1.70983718,5.58522826,23.40192044,6.45695808,5.6980057,0.15517241,0.00544434,0.07017544,0.03289474,0.03372549,0.01851852,0.01086735,0.01041667,0.01044524,0.00797348,81.54240104,22.64337765,0.59259259,2.05700576,1.95180723,19.47378809,0.66666667,18.05488587,9.9459821,0,0,9.08077751,18.52556751,15.67100335,0,0,0,70.86793051,44.61197125,142.03710189,118.92986283,0.85714286,57.5,1750.28571429,2.66671934,58.80597181,1.5,0.125,1.125,12085,4.57344903,300,19.06226716,13.13103029,11.42502366,8.98085719,7.25036891,5.95472792,5.34710753,49.12275663,11.67913812,4.5,0.13610856,2.66666667,1.25,1.14666667,0.61111111,0.3477551,0.36458333,0.36558327,0.263125,5.906E-05,16.5253453,10.27606749,7.89753939,5.26606496,3.6771835,2.67133335,447.72508283,1640.43452381,1641.86940895,1640.98449706,2731.88262677,2543.47519606,26.02941417,0.56503527,0.31536294,0.16885026,0.09442508,3.93227894,217.09554338,370.2376703041,27,310.144,52.14,3.6825,161.7899587275,127.0764531719,9,106.816,40.13,0.3166,54.8788284129,260.1645053641,19,219.184,46.07,1.5513,113.7603615029,0.4884465427,0.487334842,0.4736842105,0.8710657695,0.2040868949,9,6,9,6,50,0,1,69,36,40,315,1,9,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,375,43,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,14,10,88,6.59843679,2.86013004,1.70471636,47.12251915,89.56167625,0,24.54418998,0,0,0,0,0,0,0.74335938,0.47828116,0.33110064,0.21605325,0.15006945,0.10420364,4,0.60326453,0.39038,0.24126995,0.16154209,0.11152424,0.07694806,19.55555556,2.37606302,2.37566554,2.37587154,2.05502872,2.10163043,0,2.22836211,4.30453045,6.69023444,3.64210703,2.59263896,1.80083346,1.25044362,15.11736622,0.66666667,0,117,0.39680808,898,19.15,176,2.75,1.17114,2.09693192,11.56168511,0,17.1500058,0,0,0,0,0,0,144.07837958,2.5187963,3.24324074,2.9382716,2.7080128,2.44444444,0.16666667,0,0.08080808,0.04861111,0.03822222,0.0625,0,0,0,0,26.98188325,12.97296296,0.66666667,1.87614254,1.74193548,5.66296048,1,32.82100915,0,0,0,0,0,0,0,0,0,17.50497732,12.46753603,98.43486287,0,0.66666667,20,69,1.5849625,14.8,1,0,1,709,1.65868925,88,6.69023444,4.30453045,3.64210703,2.59263896,1.80083346,1.25044362,1.79175947,13.1425,3.9913771,1.5,0,0.88888889,0.4375,0.19111111,0.125,0,0,0,0,0.05892557,5.42938076,3.51342001,2.65396946,1.93850505,1.33829094,0.92337667,161.22838537,81.25,81.2665572,81.2579753,97.13965087,94.48416565,8.85959585,0.55608466,0.30345765,0.13941963,0.06611223,2.04791404,39.86393557,19,10,20,11,444,1,2,345,167,92,3234,1,25,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,3306,103,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,60,59,792,14.00330236,6.66440584,4.030438,41.13903574,152.43717216,78.12930797,23.5364078,9.01496204,5.65210217,5.39853198,0,0,0,0.71920663,0.45823519,0.30973437,0.19323461,0.12344373,0.0854795,8.78947368,0.60753569,0.33925721,0.19836669,0.09872315,0.05275836,0.03047228,83.36842105,2.18250737,2.18059343,2.18186059,1.37968485,1.47490597,0,1.71463773,9.1647038,13.66492594,8.05309374,5.99027304,4.69086182,4.01753634,31.25819952,1.29639889,30.29589681,209,0.39869866,6796,58.37626263,2849,4.75,1.01777162,4.91177316,36.33364359,0,0.02496178,0,0,0,0,0,0,315.28255807,1.77651077,3.87520377,13.65096953,5.35631016,4.63157895,0.175,0.00884749,0.07692308,0.0325,0.0378836,0.01827485,0.01496599,0.01202877,0.01127488,0.011,56.92794549,13.23684044,0.52631579,1.99452162,1.86885246,13.11768043,0.5,24.91245307,9.9459821,0,5.01084028,0,18.52556751,0,0,0,0,53.36295319,32.94198637,51.67787449,118.92986283,0.83333333,40.5,680,2.52398607,38.12741703,2,0.2,1.2,4897,4.37806448,209,13.66492594,9.1647038,8.05309374,5.99027304,4.69086182,4.01753634,3.55534806,32.45014445,9.37305806,3.5,0.06193246,2,0.8125,0.79555556,0.34722222,0.2244898,0.16840278,0.13529856,0.11,0.00141753,11.54317814,6.78514412,5.15753384,3.06041777,2.0048175,1.43219733,315.30751985,628.55952381,629.13190886,628.74240338,990.09684123,925.72888219,19.27937946,0.56409774,0.30403158,0.15866848,0.09327831,3.18639504,127.32831336,4,0,0,0,1,0,16,3,27,6,16,8,1,0,1,3,1,0,0.0060149,-4.547,0,34.784,426.667,0,0.0082562263,245.124,49.669,100,1155.962,640.124,0.128,-6.475,0.966,-2.592,12.43,5.136,17.03,7.21,-5.059,42.726,706.575,0,0,0,4.25,0,0,1,0.8116132,1291.259,0,-8.618,2.797,2,1,-7.501,1.263,1.341,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,7,1
78,146156731,PSI-353661,1,Activity and the metabolic activation pathway of the potent and selective hepatitis C virus pronucleotide inhibitor PSI-353661,EXT_B,none,none,unknown,unknown,0,1,0,CC(C)OC(=O)C(C)NP(=O)(OCC1C([C@@](C(O1)N2C=NC3=C2N=C(N=C3OC)N)(C)F)O)OC4=CC=CC=C4,1,6.0013396838,-8.57941055,3.6947796957,-8.76833916,2.821,1.438,2.62,False,1.232662,1.3635046791,-0.783505,4.051355,-0.585304,0.572284,-0.528184,1.100468,40,20,43,21,3214,6,4,1126,535,214,23681,3,67,30,16,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,20,23093,254,0,0,0,0,0,0,0,0,0,0,0,0,34,0,76,360,43,0,0,0,52,0,177,30,0,0,0,6,0,0,0,0,0,0,0,0,17,9,22,195,184,5507,30.13487978,11.95611215,6.57559246,79.24827694,245.30111661,87.05597377,124.21286787,36.90675524,-1.44152181,5.39853198,4.72429758,0,7.97762443,0.73104779,0.43816724,0.2870605,0.17598636,0.1093123,0.06974137,13.375,0.58621803,0.32385175,0.17603117,0.09214677,0.05072013,0.0273498,275.35,2.05950346,1.81132629,2.06406164,1.03599873,1.04235049,0,1.44065495,18.84119148,29.24191173,18.37187193,14.60686751,12.02435274,9.34534424,131.81709188,1.90625,297.19764705,671.30864198,0.57438158,73486.88888889,180.75036157,28106,16.36728395,0.97155524,9.00740006,97.25750999,0,0,0,0,0,0,0,0,589.3839226,5.09441094,7.93524136,45.7675,8.06265529,7.06025641,0.26744186,0.0088087,0.09375,0.06747512,0.04791874,0.02481884,0.02557031,0.01532019,0.01311031,0.01016749,129.3161777,79.57614483,0.5,1.96630722,1.77777778,27.04629108,0.75,43.44273496,36.3101168,21.66963119,14.5827771,9.08077751,8.1969666,44.10429998,49.38982167,16.47249929,0,26.68147659,60.23187056,109.8905513,149.33039905,0.88888889,92.16666667,4731.17126437,3.07716685,98.15427971,1.33333333,0.1,1.1,41019.97530864,5.53982482,568.22222222,29.49191173,19.62152157,19.60632616,15.77893747,13.37478459,10.58281155,6.76849321,79.79879629,27.24350062,11.5,0.44924395,6,4.52083333,3.21055556,1.7125,1.61092971,1.04177296,0.79972915,0.58971451,1.34E-06,23.44872128,13.92562514,11.26599496,7.64818182,5.5792148,3.66487323,589.3839226,3854.8297619,4363.21572385,3846.47113115,7663.71264413,7585.67609666,35.54836181,0.5975,0.34504705,0.18210873,0.09849423,4.63313073,407.3035276,582.200326834,40,435.648,182.17,2.537,229.0845741168,527.158462022,37,395.768,193.17,1.67,209.6704362963,63.077499844,5,59.128,20.23,0.3871,27.7550097671,8.3573138334,6.6934109052,7.4,9.5486900643,4.3141307156,37,20,40,21,2571,6,4,984,465,200,19182,3,63,29,15,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,20,18629,239,0,0,0,0,0,0,0,0,0,0,0,0,34,0,76,360,43,0,0,0,52,0,177,30,0,0,0,6,0,0,0,0,0,0,0,0,16,8,22,169,157,4412,27.21025739,10.50224401,5.55413739,55.39138757,188.30732264,87.05597377,144.57091782,27.8917932,-1.44152181,5.39853198,4.72429758,0,7.97762443,0.72857986,0.43618362,0.28348426,0.17633348,0.10656724,0.06911589,12.56756757,0.56514422,0.31386762,0.16864319,0.09257213,0.05050375,0.02654533,238.48648649,2.07430611,1.82890847,2.02744607,1.0477134,1.05387089,0,1.43846571,17.44734463,26.95745468,17.00905587,13.93034463,11.08299268,8.91594943,117.17378993,1.87289993,251.68897118,649.30864198,0.57365445,65427.66666667,162.95635614,21316,16.36728395,0.94160287,7.72348007,87.66461621,0,0,0,0,0,0,0,0,519.87632717,5.13099761,7.79727799,39.36303871,7.57544635,6.62462462,0.2625,0.00835608,0.0962963,0.06580688,0.04869763,0.02588976,0.02495973,0.01684205,0.0138953,0.01041072,120.71395029,78.29960358,0.54054054,1.97892726,1.79032258,25.25453161,0.75,49.77498258,36.3101168,21.66963119,19.59361738,9.08077751,8.1969666,44.10429998,49.38982167,16.47249929,0,26.68147659,39.00976081,61.03872789,138.55364886,1,86.16666667,3716.80229885,3.01660396,90.51706823,1.33333333,0.1,1.1,34672.5308642,5.26239455,540.22222222,27.20745468,18.22767472,18.2435101,15.10241459,12.45068343,10.17102715,6.76849321,73.83028949,24.39892102,10.5,0.32588715,5.77777778,4.14583333,2.97055556,1.65694444,1.4476644,1.01052296,0.75034643,0.49971451,3.28E-06,20.91033632,12.554705,10.11859111,7.31319813,5.25239052,3.42434697,519.87632717,3046.51904762,3452.31715905,3155.13717725,6042.58758653,5996.17589116,33.30960726,0.60045045,0.35320401,0.18025882,0.10040215,4.41723308,369.3005563,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.96103896,1.29875826,0,23.85688937,56.99379398,15.87252925,5.01084028,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.75614097,0.47096648,0.36458268,0,0,0,4.5,2.51291758,2.51168221,2.51232237,1.71595578,1.81098945,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.56292463,0.375,-2.24889726,36,0.5,43,4.5,12,1,1.41289943,1.28610802,2.57403127,0.81127812,0,0,0,0,0,0,0,101.73405288,1.5,2.05555556,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,10.96965511,4.11111111,0,1.31607401,1.2,1.09861229,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,21.22210975,51.48660303,8.14197057,1,9,9,0.81127812,4,0,0,0,80,1,21,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,3.02456386,1.41289943,1.09374805,0,0,0,101.73405288,8.375,8.378763,8.37681257,11.98628429,11.38276492,2.89383797,0.5,0,0,0,1.22474487,7.34846923,14,0,0,0,0,0,20,5,40,4,20,12,2,0,-2,2,2,0,0.0345595,-5.714,0,195.65,436.194,0,0.0035171057,231.112,172.694,50.666,138.212,83.212,-2.358,-6.542,-0.454,-3.159,17.588,1.934,32.066,23.157,-5.06,54.482,891.216,0,28.259,28.259,15.4,0,0,4,0.7584886,1652.533,0,-8.386,2.821,1,1,-7.06,1.251,1.311,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,10
79,4058,Meperidine,0,Binding and Hydrolysis of Meperidine by Human Liver Carboxylesterase hCE-1,TRAIN,none,100,Microsome,GC-MS,0,1,0,CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2,1,4.2741746572,-6.9042592,13.2608101562,-6.11450577,2.931,1.457,2.53,False,1.235176,1.3579228034,-4.008612,4.251684,-0.570298,0.551847,-0.425126,0.976973,18,12,19,12,416,0,2,227,112,90,2263,2,29,12,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,2366,106,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,12,40,50,568,13.25456249,5.63905691,2.65301822,52.41710257,169.36690433,40.22923751,34.01456462,9.01496204,3.92805359,0,0,0,0,0.7227903,0.45723715,0.28616699,0.18075802,0.11630197,0.07570694,6.22222222,0.62437677,0.35415407,0.19714266,0.11284717,0.06373565,0.04044989,63.11111111,2.43272611,2.43155668,2.43236448,1.90428896,1.97909846,0,2.09990216,8.68750582,13.0102254,7.4403418,6.32653066,5.00098464,4.01246787,34.17974552,0.9382716,21.43824051,203,0.48072344,4824,57.56785714,1590,4.25,1.06246222,4.15240179,32.21856943,0,-3.98444912,0,0,0,0,0,0,312.95527379,1.7187963,5.395702,11.2345679,4.13181503,3.7124183,0.21052632,0,0.11111111,0.05172414,0.02748971,0.02633102,0.02127251,0.01866319,0.01360544,0,54.30755692,15.02349537,0.66666667,1.98121114,1.84615385,12.30675021,1,5.03051292,0,0,0,9.08077751,9.26278376,15.67100335,0,0,0,44.46912766,14.53910847,68.66377886,142.25373215,1,38.5,456.5,2.15522153,37.97857143,1,0,1,3541,1.99704733,198,13.0102254,8.68750582,7.4403418,6.32653066,5.00098464,4.01246787,3.58351894,32.05208475,8.54591726,4,0,2.88888889,1.5,0.74222222,0.63194444,0.36163265,0.14930556,0.04081633,0,0.00212629,11.23878183,6.72892737,5.12570915,3.94965083,2.74063306,2.14384392,308.97082466,485.58928571,485.85785626,485.67158968,645.73640898,617.21355536,17.56657339,0.56646825,0.34543841,0.19166466,0.11089483,2.89469107,127.60038258,248.1645053641,18,209.288,30.74,2.2131,108.7449519953,206.1382906161,16,183.256,41.74,1.7346,95.6957562892,48.050089058,4,46.144,20.23,-0.0014,21.3900676527,4.2900709376,3.9713938974,4,2.0632723678,-1238.9999999999,16,12,17,12,282,0,2,199,97,82,1645,2,26,12,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,1720,97,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,12,33,38,405,11.30794268,4.36055416,2.04451121,34.39520564,128.65705149,40.22923751,54.37261457,0,3.92805359,0,0,0,0,0.72475074,0.44997065,0.28772165,0.18041348,0.11668687,0.07740115,6.0625,0.59816502,0.33838989,0.19626631,0.11540206,0.06544099,0.04130391,50.625,2.40573727,2.40481984,2.0806025,2.09414604,2.14637903,0,2.08014097,7.64950102,11.59601184,6.90531964,5.77323151,4.43410104,3.56045277,31.33371014,0.8359375,16.28006044,187,0.5285996,3966,48.78690476,1050,4.25,1.01516967,3.08180603,27.12704714,0,-3.98444912,0,0,0,0,0,0,265.56661193,2.34148148,4.57417423,8.578125,3.75832409,3.375,0.23529412,0,0.11111111,0.05288462,0.03373737,0.03553922,0.024,0.015625,0.02040816,0,47.74863008,16.4303099,0.75,1.97887498,1.82857143,10.92045585,1,11.36276054,0,0,5.01084028,9.08077751,9.26278376,15.67100335,0,0,0,44.46912766,3.92805359,44.23786715,118.55894896,1,34.5,309.16666667,2.10845859,33.27777778,1,0,1,2750,1.88278236,180,11.59601184,7.64950102,6.90531964,5.77323151,4.43410104,3.56045277,3.58351894,28.29851616,7.65540799,4,0,2.66666667,1.375,0.74222222,0.60416667,0.24,0.046875,0.02040816,0,0.00425259,9.57064036,5.75262811,4.71039153,3.69286589,2.48675773,1.89997978,261.5821628,346.19642857,346.35460663,422.42606419,410.88204489,398.53309507,15.67408795,0.58489583,0.35426865,0.18331522,0.10112625,2.70385566,108.77792065,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,3,0,0,0,1,0,12,2,18,5,12,2,0,0,2,3,0,0,0,-1.817,0,40.851,330.144,0,0.165799765,157.039,37.252,96.657,1012.543,554.729,0.472,-5.289,0.1,-3.59,8.04,2.719,11.711,5.835,-1.905,30.41,528.034,0,0,0,4,0,0,0,0.8589721,908.268,0,-7.027,2.931,0,0,-6.145,1.233,1.259,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,1,0,1,2
80,9849889,Ethyl fexofenadine,0,The Role of Intestinal Carboxylesterase in the Oral Absorption of Prodrugs,EXT_B,none,none,unknown,Fluorescence,1,1,0,CCOC(=O)C(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O,1,16.9884201738,-9.90629387,4.5277722999,-10.1137066,2.856,1.429,2.501,False,1.234532,1.3568115676,-3.538918,3.932945,-0.520043,0.570562,-0.502996,1.073558,39,24,42,24,3032,1,4,1389,652,202,26966,4,67,26,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,24,25922,239,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,0,0,0,0,0,0,60,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,24,236,235,6118,29.17143387,13.02317929,6.67445749,83.96546553,329.30025602,149.35468526,44.03624518,9.01496204,15.71221437,0,0,0,0,0.7149297,0.44672002,0.28448345,0.18466421,0.1183635,0.07529277,16.71794872,0.60526621,0.34265061,0.19319001,0.10787458,0.06361455,0.03789303,313.74358974,1.33830095,1.33769147,1.33818394,1.14592566,1.17967448,0,1.18873034,18.76224068,27.88225812,16.78452358,14.58847286,11.12616931,8.50808295,109.21236842,2.62590401,319.46516714,429,0.46719107,59156,165.91970145,38495,9.25,1.02795183,9.74114906,97.06103972,0,-3.98444912,0,0,0,0,0,0,635.36827753,2.23784766,6.09870761,51.0190664,9.77976097,8.25641026,0.20238095,0.00799663,0.10922787,0.05597015,0.02659722,0.01747685,0.01935174,0.01444129,0.00706867,0.00667969,115.74876536,36.19749316,0.61538462,2.02430715,1.88709677,27.50387218,1,36.77557142,-2.66404053,0,10.02168056,9.08077751,9.26278376,15.67100335,0,0,0,124.51355744,59.21536388,159.28438511,210.22274591,0.90909091,82.5,4963,3.33312105,91.98501031,1,0,1,38507,7.51572806,437,27.88225812,18.76224068,16.78452358,14.58847286,11.12616931,8.50808295,7.16703788,75.5084921,21.53628489,8.5,0.25589226,6.44444444,3.75,1.70222222,1.04861111,0.98693878,0.63541667,0.25447216,0.21375,1.07E-06,23.60538233,14.39132562,11.39821083,8.52209173,5.97976765,4.28191212,631.38382841,5396.89285714,5399.29260871,5397.38775304,6360.39127182,6171.50217963,35.95574701,0.58101343,0.35228664,0.17966618,0.0935831,4.83740015,370.60973817,530.3264853081,39,446.56,71.2,4.5719,233.0022027126,488.3002705601,37,420.048,82.2,4.0934,219.9530070065,48.050089058,4,46.168,20.23,-0.0014,21.3900676527,10.1623177008,9.09824987,9.25,4.0632723678,-2923.857142857,37,24,40,24,2621,1,4,1213,568,194,23168,4,64,26,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,24,22200,230,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,0,0,0,0,0,0,60,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,24,211,185,5214,27.22289278,11.70615267,6.02416223,65.94356861,288.59040318,149.35468526,64.39429513,0,15.71221437,0,0,0,0,0.71535256,0.4431059,0.28507897,0.18532503,0.11674364,0.0746948,15.35135135,0.5928984,0.33537566,0.19268234,0.10882912,0.06375141,0.03762102,281.83783784,1.34761411,1.34701368,1.3132263,1.17556682,1.2072808,0,1.20073375,17.72423588,26.46804456,16.24950141,14.08470254,10.39018374,8.06703889,104.52043245,2.37691746,284.4997337,413,0.47626795,53790,155.06068792,31140,9.25,1.00612698,8.612847,90.35824702,0,-3.98444912,0,0,0,0,0,0,587.97961567,2.52914748,6.06508787,45.03140979,9.25660222,7.82882883,0.2125,0.00882387,0.10916179,0.05273438,0.02613936,0.01906566,0.02056448,0.01443936,0.00615802,0.00668103,109.18983853,37.58552453,0.64864865,2.02562943,1.88135593,26.11757782,1,43.10781904,-2.66404053,0,15.03252085,9.08077751,9.26278376,15.67100335,0,0,0,124.51355744,48.604309,134.85847341,186.52796273,0.9,78.5,4201.33333333,3.22226992,87.19749721,1,0,1,33956,7.07931322,419,26.46804456,17.72423588,16.24950141,14.08470254,10.39018374,8.06703889,7.16703788,71.72517126,20.8592667,8.5,0.25589226,6.22222222,3.375,1.54222222,1.04861111,0.96653061,0.59201389,0.20937264,0.19375,2.13E-06,21.93724085,13.41502635,10.98289321,8.27101313,5.6738755,4.06307061,583.99516655,4610.78571429,4612.75583701,4797.68819401,5298.21970075,5158.33098276,34.36939511,0.58976834,0.35579822,0.17282396,0.08970595,4.6666846,347.61788596,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,5,0,0,0,1,0,24,5,39,5,24,13,0,5,-2,1,2,1,0.0093638,-7.408,0,102.827,461.262,0,6.95856101491555E-06,410.057,74.255,84.865,261.63,128.475,-1.096,-8.526,1.591,-2.785,19.529,6.928,26.311,11.967,-8.097,61.29,974.146,0,0,0,6.45,0,0,2,0.7335128,1795.975,0,-7.261,2.856,0,0,-8.371,1.216,1.244,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,10
81,M87,4-oxo-2-phenyl-4H-chromen-3-yl 4-ethylbenzoate,1,A highly selective fluorescent ESIPT probe for the detection of Human carboxylesterase 2 and its biological applications,TRAIN,none,10.2,recombinant,Fluorescence,0,1,0,c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(=O)c4ccc(cc4)CC,1,4.3918917336,-9.42055988,3.8703720751,-8.27173424,2.843,1.448,2.792,False,1.23539,1.3777250705,-0.887048,4.182739,-0.596205,0.596975,-0.470699,1.067674,28,22,31,23,1324,0,4,628,288,148,9213,3,47,21,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,1,22,8758,176,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,24,96,130,2006,17.90961508,7.63698622,3.54044402,16.18466846,142.35782848,115.61973191,39.86113565,21.07158234,12.94656079,5.39853198,10.12253921,0,0,0.69678075,0.44093662,0.27746627,0.17993561,0.11342912,0.07134181,10.28571429,0.54805905,0.29338084,0.14864223,0.07770825,0.03929037,0.02005372,143.28571429,2.07057471,2.06934835,2.06998381,1.38985786,1.46727987,0,1.44087248,13.6690351,19.50986092,11.93104968,10.61620099,8.73404199,7.34820672,53.51050347,1.44897959,136.60784054,410,0.3820316,23927,109.99111167,7881,10,0.88014253,4.8848387,60.10761691,0,0,0,0,0,0,0,0,363.56257881,2.26165249,6.05262087,24.18367347,6.03253963,5.30687831,0.14516129,0.00746097,0.07751938,0.03723404,0.04351421,0.02987726,0.01700997,0.01041667,0.00777802,0.00605978,84.80190427,32.57178018,0.78571429,2.11532715,2,20.97786549,0.75,7.17564577,5.0612696,10.45980158,5.40629411,8.51912894,0,39.83164917,0,0,0,90.65548466,45.0769693,46.90230895,104.47402672,0.85714286,60,1545.20952381,2.72739667,65.72307137,1.33333333,0.09090909,1.09090909,14340,3.72948026,427,19.50986092,13.6690351,11.93104968,10.61620099,8.73404199,7.34820672,7.138867,54.45496443,11.60889613,4.5,0.11937557,3.33333333,1.75,1.87111111,1.28472222,0.73142857,0.41666667,0.24111867,0.139375,2.784E-05,15.34565344,9.09480612,6.3916157,4.5847867,3.02535882,2.06553345,363.56257881,1401.83333333,1402.60700602,1402.20599731,2053.53034081,1947.79374746,26.33525575,0.57597789,0.34956144,0.19005034,0.10865435,3.89884736,251.53759693,370.120509056,28,300.624,56.51,5.2416,161.5634886602,151.07229664,11,126.112,37.3,1.9472,65.4819853149,255.055169148,19,194.104,50.44,3.1656,104.4223752918,0.5923122325,0.6497135556,0.5789473684,0.7394924663,0.6151124589,11,6,11,6,71,0,1,113,59,50,565,1,13,6,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,659,55,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,6,23,19,162,7.95859213,3.30776014,1.88672866,16.18466846,71.98615304,35.57530213,44.54818224,0,7.29445862,0,0,0,0,0.75159861,0.47603474,0.31664792,0.21322318,0.14144669,0.08663526,5.36363636,0.57926998,0.32361439,0.16825924,0.10057091,0.05518906,0.02949365,29.45454545,2.97991013,2.97950111,2.98772655,2.63996802,2.69048931,0,2.24270456,5.23638211,8.26758471,4.43307082,3.41157085,2.26314696,1.55943463,15.6926141,1.12396694,0,150,0.5156138,1819,25.91904762,390,4,0.97084318,2.39319217,16.05832839,0,0,0,0,0,0,0,0,175.58876448,2.5345805,3.40055508,5.66942149,3.35206856,2.94545455,0.22727273,0,0.0952381,0.03846154,0.05277778,0.07465278,0.02721088,0,0,0,32.57299317,11.97287982,0.54545455,1.8490804,1.69230769,6.76157277,1,15.34720967,0,0,5.01084028,8.51912894,0,15.67100335,0,0,0,28.39870594,27.28931824,44.07625786,31.2763002,0.75,24,127.66666667,1.93626003,19.11428571,1,0,1,1267,1.95090692,136,8.26758471,5.23638211,4.43307082,3.41157085,2.26314696,1.55943463,1.79175947,16.7285941,6.03012509,2.5,0,1.33333333,0.5,0.42222222,0.29861111,0.08163265,0,0,0,0.03402069,6.37196974,3.55975832,2.35562938,1.60913464,0.88302491,0.53088576,175.58876448,123.5,123.5210728,123.09037586,143.72319202,140.34348356,11.12838381,0.56406926,0.32187661,0.13897331,0.07090087,2.24490112,54.52402129,18,16,20,17,320,0,3,270,124,96,2604,2,30,15,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,2526,115,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,18,45,42,565,10.75702029,4.13375251,1.74674014,0,70.37167544,80.04442978,36.02905331,12.58193988,5.65210217,5.39853198,10.12253921,0,0,0.6963983,0.43854285,0.27586685,0.17892698,0.11273152,0.07252627,6.88888889,0.52554792,0.27870066,0.14182507,0.07204707,0.03759543,0.0197394,62.77777778,2.72317514,2.72198345,2.72260098,2.13542713,2.20382053,0,1.7030074,8.77085695,12.53516943,7.7242718,6.9781521,5.74930756,4.78673406,29.24329942,1.02469136,35.68169114,274,0.36327215,7636,58.8468254,1605,7,0.83610197,2.47038109,32.22209264,0,0,0,0,0,0,0,0,220.20027177,2.07342309,5.01239182,9.82716049,4.15783377,3.69281046,0.125,0,0.07936508,0.04583333,0.05315556,0.02943122,0.01355102,0.00887346,0.00806248,0,54.59633881,22.12918462,0.88888889,2.11972394,2,13.52314554,0.66666667,22.52285544,5.0612696,10.45980158,10.41713439,0,0,15.67100335,0,0,0,62.25677872,17.78765106,2.82605109,73.19772653,0.8,39,389.9,2.26078456,39.40238095,1.5,0.125,1.125,4444,2.18345777,283,12.53516943,8.77085695,7.7242718,6.9781521,5.74930756,4.78673406,5.34710753,33.41101915,6.5597908,2.5,0,2.22222222,1.375,1.32888889,0.61805556,0.20326531,0.07986111,0.03224994,0,0.00115741,9.4598626,5.57401311,3.97110198,2.80983569,1.91736717,1.30280059,220.20027177,354.66666667,354.81618318,354.73868603,455.15253533,439.86337799,17.58752057,0.5797619,0.35626187,0.19861991,0.11059514,3.00675637,135.08108036,4,0,0,0,0,0,22,1,28,0,22,3,1,1,0,3,0,1,0,-5.939,0,67.85,130.566,0,0.0845444426,472.465,63.184,100,2251.54,1189.43,-0.309,-6.876,0.604,-0.818,13.079,4.7,17.629,9.272,-5.824,44.009,670.881,0,0,0,5,0,0,0,0.8089691,1188.828,0,-8.209,2.843,0,0,-6.05,1.297,1.285,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,2
82,M88,"(N-(4-methyl butyrate)-4-hydroxy-1,8-naphthalimide) (NMHN)",0,A highly selective marker reaction for measuring the activity of human carboxylesterase 1 in complex biological samples??Ĺ,TRAIN,none,100,recombinant,LC-FD,0,1,0,c1ccc2c(O)ccc(c2c13)C(=O)N(C3=O)CCCC(=O)OC,1,3.8444906034,-8.5202322,3.5198556789,-8.29697132,2.534,1.327,2.29,False,1.232421,1.3492491653,2.368984,3.51593,-0.825584,0.598275,-0.532103,1.130378,23,13,25,15,645,0,3,447,211,122,4913,1,42,18,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,3,12,4923,148,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,18,73,88,1162,15.20425978,5.827926,2.47562111,47.8049601,112.37311036,44.46912766,72.52417723,9.01496204,12.38491222,5.19094109,0,0,0,0.72000493,0.4416365,0.27446844,0.17405904,0.10471045,0.0646044,9.17391304,0.54332725,0.28802257,0.14669506,0.07729494,0.04066781,0.0212234,101.04347826,2.0854649,2.08375612,2.08511267,1.57354655,1.65259457,0,1.69103027,11.04091256,16.56011345,9.8808637,8.87701101,7.22502133,6.07281365,61.5375281,1.41398866,64.00760175,391,0.45991977,17464,83.46125541,4107,9.75,0.86406772,3.8525783,45.86271218,0,17.1500058,0,0,0,0,0,0,286.61218491,2.10780943,5.55706877,18.13610586,5.27953765,4.59288538,0.16,0.01237119,0.09259259,0.05505952,0.05064327,0.0287037,0.02296846,0.01589912,0.01204649,0.00963542,70.20768897,42.4656762,0.56521739,2.01601597,1.84,16.12583522,0.33333333,26.16496784,0,0,16.43038967,9.08077751,0,47.01301006,0,-0.16113606,5.19094109,26.68147659,26.44869459,83.39178246,63.52128695,1,51.5,883.78571429,2.68162596,52.45618271,3,0.46153846,1.38461538,9419,3.36899739,363,16.56011345,11.04091256,9.8808637,8.87701101,7.22502133,6.07281365,5.27811466,43.75868332,13.20191388,4,0.09896949,3.33333333,2.3125,1.92444444,0.86111111,0.50530612,0.30208333,0.19274376,0.115625,0.00031501,12.49652674,7.20056431,5.28102203,3.94204185,2.80607904,1.99499981,303.7621907,942.32738095,943.12403559,942.50430314,1288.52751455,1221.87531786,22.10990254,0.58592133,0.36316731,0.19133216,0.10699804,3.34841487,190.72725169,313.09502258,23,244.288,86.74,2.0946,131.8140102505,303.088534596,22,230.824,97.74,2.0062,125.1297566588,50.018389716,3,33.28,20.23,-0.3915,15.0251255383,6.0595420268,6.9358173077,7.3333333333,4.8314384577,-5.1243933589,22,13,24,15,528,0,3,390,184,118,4244,1,40,18,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,3,12,4260,143,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,0,0,0,0,0,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,18,67,72,1001,14.2449974,5.24900694,2.27531946,35.61805561,87.94719865,44.46912766,92.88222719,0,12.38491222,5.19094109,0,0,0,0.72059121,0.43762116,0.27889402,0.16866609,0.1041277,0.06411821,8.36363636,0.52434055,0.28382494,0.14567508,0.07600229,0.03986625,0.02070873,91,2.16025781,2.15857358,2.16561523,1.67743977,1.75526226,0,1.73279894,10.50290776,15.85300667,9.76129055,8.26463858,7.08068376,5.96299388,60.68580654,1.39669421,56.10791537,379,0.47586129,16270,78.99372294,3335,9.75,0.85147483,3.39873137,42.87018582,0,17.1500058,0,0,0,0,0,0,261.34245662,2.64314281,5.45627787,16,4.95390003,4.33333333,0.16666667,0.01648811,0.08888889,0.0578125,0.05201201,0.02969349,0.0240622,0.01409314,0.01503317,0.01111111,66.44165536,44.01969691,0.59090909,2.01674701,1.83333333,15.43268804,0.33333333,32.49721547,0,0,21.44122995,9.08077751,0,47.01301006,0,-0.16113606,5.19094109,26.68147659,26.44869459,71.20487797,39.09537524,0.83333333,49.5,742.39285714,2.55605421,50.22835498,3,0.46153846,1.38461538,8466,2.93448006,353,15.85300667,10.50290776,9.76129055,8.26463858,7.08068376,5.96299388,5.27811466,41.96235659,12.74995742,4,0.08244057,3.11111111,2.3125,1.92444444,0.86111111,0.50530612,0.23958333,0.18039809,0.1,0.00044549,11.53549204,6.81179867,5.09862796,3.72411227,2.71090512,1.9259115,278.49246242,804.63095238,805.27870179,801.68448429,1062.07714048,1011.39594418,21.12110283,0.59058442,0.35092475,0.19431283,0.11141807,3.24295123,181.26806479,2,0,1,0,0,0,0,2,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,1,1.96103896,0,0,12.18690449,24.4259117,15.87252925,5.01084028,0,0,0,0,0,0,1,1,0,0,0,0,1,0.7236068,0.4472136,0,0,0,0,1,1.15470054,1.15354358,1.15414282,0.67504209,0.71554524,4,1,1,2,0,0,0,0,0.01831257,0,-0.60205999,26,0,5,1,1,1,1.34164079,0,0,0,0,0,0,0,0,0,0,57.49618572,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,7,2,0,1,1,0,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,0,12.18690449,24.4259117,0,5,1,0,1,0,0,0,32,1,5,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1.4472136,0.4472136,0,0,0,0,57.49618572,0.875,0.8757526,0.87536251,1.59725686,1.47655298,0,0,0,0,0,1,1,6,0,0,0,0,0,13,2,23,0,13,5,1,0,-2,3,0,0,0.0099105,-4.083,0,181.854,188.65,0,0.0073690617,209.688,112.844,79.741,186.8,80.685,-1.509,-5.325,-0.016,-3.652,10.324,2.074,16.285,9.804,-3.976,32.218,580.193,0,0,0,5.75,0,0,1,0.8274163,989.001,0,-8.19,2.534,0,0,-7.203,1.078,1.078,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,4
83,132535038,"[2-(1,3-Benzothiazol-2-yl)-6-methoxyphenyl] benzoate (BMBT)",0,Highly sensitive and selective detection of human carboxylesterase 1activity by liquid chromatography with fluorescence detection,TRAIN,none,100,Microsome,LC-FD,0,1,0,c1cccc(c12)nc(s2)-c3cccc(OC)c3OC(=O)c4ccccc4,1,3.7835122571,-9.77323437,6.8408573293,-7.99851894,2.843,1.447,2.812,False,1.235834,1.3701735,-1.045189,3.94736,-0.295749,0.590564,-0.48626,1.076824,26,21,29,22,1062,0,4,529,241,138,7692,3,41,20,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,1,21,7242,164,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,0,2,0,0,0,0,10,0,15,0,0,0,0,0,0,0,0,0,0,0,12,6,23,85,92,1636,16.6149768,7.18281622,3.31631482,12.18690449,138.54251952,106.72590638,38.28095319,17.50460451,6.19245611,10.79706396,7.99977638,0,0,0.68971195,0.43994315,0.27685294,0.1777037,0.11378688,0.07367313,9.26923077,0.57018871,0.30616394,0.16524735,0.09085545,0.05001903,0.02718072,125.84615385,2.15819772,2.05632737,2.15766705,1.37250772,1.43162306,0,1.42742106,12.75835149,17.93251065,11.0741176,9.77370348,8.30644228,6.77792757,37.26497249,1.38757396,122.9841097,370.44444444,0.35488528,19587.66666667,98.62164502,6092,8.85185185,0.91849181,4.59008942,54.3744462,0,0,0,0,0,0,0,0,338.23018452,2.09957305,5.54313177,20.5147929,5.69696275,5.03384615,0.13793103,0.00187797,0.07222222,0.04065041,0.03557018,0.02796784,0.01270888,0.00955058,0.00857567,0.0078305,83.55004208,22.71745649,0.80769231,2.1481063,2.05263158,19.8792532,0.75,9.01496204,16.65163521,0,0,8.51912894,0,24.16064582,8.23624965,0,20.28770723,53.36295319,53.36295319,18.3793606,126.25458867,1,55.5,1296.62643678,2.67624008,60.11900322,1.33333333,0.0952381,1.0952381,11718.77777778,3.70225589,380.33333333,18.28606404,13.16659978,11.71634613,10.57988969,9.22410272,7.60481839,6.95081477,50.09178065,8.92324916,4,0.01877972,2.88888889,1.66666667,1.35166667,1.06277778,0.49564626,0.34382086,0.24011873,0.14094907,4.823E-05,14.82490657,8.87875415,6.60989418,4.99704976,3.65138945,2.50062593,338.23018452,1086.88392857,1136.49906404,1087.15886601,1723.18443833,1644.53738353,24.7234652,0.5720696,0.34803509,0.19616182,0.10720805,3.78218837,226.39917129,361.07726434,26,284.384,48.42,5.1911,154.2057641026,121.044930412,9,100.424,37.3,1.3848,52.7521010861,272.04322456,19,203.304,42.35,3.6775,109.794534963,0.4449474182,0.4939597844,0.4736842105,0.880755608,0.3765601632,9,6,9,6,50,0,1,69,36,40,315,1,9,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,375,43,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,14,10,88,5.98441558,2.42110001,1.37237831,0,39.09537524,44.46912766,44.54818224,0,3.36640502,0,0,0,0,0.74335938,0.47828116,0.33110064,0.21605325,0.15006945,0.10420364,4,0.52691258,0.28760162,0.15192527,0.08506164,0.04839415,0.02752688,19.55555556,3.08504174,3.08439309,3.07048401,2.57703814,2.64885458,0,2.22836211,4.30453045,6.69023444,3.64210703,2.59263896,1.80083346,1.25044362,10.28069206,0.66666667,0,138,0.39680808,1273,19.15,176,4,0.86280485,1.60987429,11.56168511,0,0,0,0,0,0,0,0,131.47909017,2.54574074,3.20092593,2.9382716,2.7080128,2.44444444,0.16666667,0,0.08080808,0.04861111,0.03822222,0.0625,0,0,0,0,26.98188325,11.17148148,0.66666667,1.87614254,1.74193548,5.66296048,1,15.34720967,0,0,5.01084028,8.51912894,0,15.67100335,0,0,0,26.68147659,17.78765106,3.36640502,39.09537524,0.66666667,20,69,1.5849625,14.8,1,0,1,817,1.65868925,120,6.69023444,4.30453045,3.64210703,2.59263896,1.80083346,1.25044362,1.79175947,13.1425,3.9913771,1.5,0,0.88888889,0.4375,0.19111111,0.125,0,0,0,0,0.05892557,4.74221323,2.58841455,1.67117797,1.02073964,0.58072983,0.3303225,131.47909017,63.25,63.2665572,63.6331126,79.13965087,76.48416565,8.85959585,0.55608466,0.30345765,0.13941963,0.06611223,2.04791404,39.86393557,18,15,20,16,330,0,3,277,128,96,2681,2,28,15,6,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,2614,115,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,2,0,0,0,0,3,0,9,0,0,0,0,0,0,0,0,0,0,0,9,5,17,47,44,588,11.35582511,4.49976174,1.94213136,12.18690449,99.44714427,62.25677872,34.44887085,9.01496204,2.82605109,10.79706396,7.99977638,0,0,0.6963983,0.43960125,0.27351084,0.17791434,0.11491429,0.07263254,7.11111111,0.58715957,0.31646525,0.17406542,0.09776653,0.05566413,0.03107865,65.33333333,2.72680774,2.50277736,2.72655889,2.0310617,2.03451741,0,1.63794404,8.792025,12.53516943,7.65830351,6.93865927,5.86062898,4.43058482,22.23395447,1.02469136,38.88545181,246.44444444,0.40040502,6822.66666667,58.03650794,1750,5.85185185,0.94939574,2.83880597,32.53416727,0,0,0,0,0,0,0,0,238.9775518,1.52865174,4.10905234,10.55555556,4.36264596,3.84313725,0.15,0,0.07936508,0.05282738,0.04176329,0.02856481,0.01469955,0.01403652,0.00680272,0.01234568,58.93558652,14.52162935,0.83333333,2.11972394,2,13.52314554,0.66666667,24.36217171,16.65163521,0,5.01084028,0,0,0,8.23624965,0,20.28770723,26.68147659,35.57530213,15.01295558,87.15921343,0.8,38.5,424.90804598,2.26078456,38.9015873,1.5,0.13333333,1.13333333,4263.44444444,2.61809841,252.33333333,12.88872282,9.20027329,8.30053204,7.74484548,6.79821828,5.24120379,5.1590553,33.07639487,6.95103864,3,0,2.22222222,1.47916667,0.96055556,0.51416667,0.23519274,0.16843821,0.04081633,0.02469136,0.00115741,10.56887224,6.32930491,4.87383188,3.81289451,2.83887079,1.8957976,238.9775518,358.7172619,387.09053387,358.76364034,502.1606329,494.15426272,17.71907437,0.57678571,0.35945213,0.19862204,0.10002735,3.04092548,133.38076453,4,0,0,0,0,0,21,2,26,0,21,3,1,1,1,3,0,0,0,-5.804,0,38.737,92.757,0,0.7794714954,462.965,50.221,100,4251.666,3735.399,0.092,-6.578,0.458,-0.315,12.356,4.67,16.228,8.679,-5.352,40.974,630.711,0,0,36.252,4.75,0,0,0,0.8246208,1115.27,0,-8.989,2.843,2,1,-7.132,1.361,1.343,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,1
84,101876881,"Benzoic acid 4-[2-[2,5-dihydro-2,2-dimethyl-4-cyano-5-(dicyanomethylene)furan-3-yl]ethenyl]phenyl ester",1,A highly selective long-wavelength fluorescent probe for the detection of human carboxylesterase 2 and its biomedical applications,TRAIN,none,100,recombinant,Fluorescence,0,1,0,c1ccccc1C(=O)Oc2ccc(cc2)/C=C/C(C3(C)C)=C(C#N)C(O3)=C(C#N)C#N,1,5.1364074021,-9.95990467,3.8189972506,-9.54149151,2.784,1.416,2.682,False,1.235829,1.3709872939,-2.145235,3.764834,-0.576272,0.598275,-0.46758,1.065855,31,17,33,17,1615,0,3,866,415,158,13280,3,49,20,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,13042,185,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,86,0,0,0,0,0,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,17,9,17,149,144,3117,21.44915037,9.04297104,4.6692366,21.22210975,134.86164895,100.82795115,88.57392912,15.69764445,51.6907877,5.39853198,0,0,0,0.72362938,0.45120329,0.28667196,0.18283218,0.11820023,0.0770415,13.38709677,0.54571737,0.2828538,0.15431513,0.07678851,0.04011633,0.02154674,201.09677419,1.91832738,1.91772914,1.91805441,1.50003129,1.55660091,0,1.44568212,14.88970854,22.43251065,13.18691002,10.9699309,8.98321749,6.933735,79.38522665,2.06659729,139.66391305,476,0.49200257,43810,120.06157813,15968,12.5,0.84856141,6.2569047,71.13952034,0,0,0,0,0,0,0,0,418.2726031,2.12400671,5.13776252,34.5057232,7.87250558,6.70322581,0.21212121,0.00882099,0.09178744,0.05966553,0.04594203,0.03078283,0.01192063,0.0123709,0.01251011,0.00608089,92.55455993,38.11572696,0.5483871,1.98572762,1.83251232,21.26554756,1,9.01496204,60.76736677,1.06449725,0,8.51912894,0,24.16064582,0,44.95797765,0,62.25677872,60.1638169,56.14628202,91.22114698,0.88888889,66.5,2571.86666667,3.0615823,69.92405046,1,0,1,23887,5.86526472,475,22.43251065,14.88970854,13.18691002,10.9699309,8.98321749,6.933735,5.19295685,57.90768251,18.14948395,7,0.19406183,4.22222222,2.92361111,2.11333333,1.35444444,0.4768254,0.39586876,0.32526298,0.14594136,2.411E-05,16.91723862,9.33417553,7.09849579,4.60731085,3.04884132,1.93920646,418.2726031,2340.05357143,2340.8221544,2340.39917361,3027.8680798,2911.87362972,29.58674342,0.57534562,0.34998604,0.1894071,0.10205284,4.16034389,266.42190146,407.126991404,31,337.608,106.9,4.84924,179.7244561661,113.041864812,9,100.672,37.3,1.3848,52.7521010861,308.137891624,24,256.544,100.83,3.33564,135.3132270266,0.3668548007,0.3924161158,0.375,0.3699295844,0.4151527143,9,6,9,6,50,0,1,69,36,40,315,1,9,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,375,43,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,14,10,88,5.98441558,2.42110001,1.37237831,0,39.09537524,44.46912766,44.54818224,0,3.36640502,0,0,0,0,0.74335938,0.47828116,0.33110064,0.21605325,0.15006945,0.10420364,4,0.52691258,0.28760162,0.15192527,0.08506164,0.04839415,0.02752688,19.55555556,3.08504174,3.08439309,2.83649896,2.57703814,2.64885458,0,2.22836211,4.30453045,6.69023444,3.64210703,2.59263896,1.80083346,1.25044362,10.28069206,0.66666667,0,138,0.39680808,1273,19.15,176,4,0.86280485,1.60987429,11.56168511,0,0,0,0,0,0,0,0,131.47909017,2.54574074,3.20092593,2.9382716,2.7080128,2.44444444,0.16666667,0,0.08080808,0.04861111,0.03822222,0.0625,0,0,0,0,26.98188325,11.17148148,0.66666667,1.87614254,1.74193548,5.66296048,1,15.34720967,0,0,5.01084028,8.51912894,0,15.67100335,0,0,0,26.68147659,17.78765106,3.36640502,39.09537524,0.66666667,20,69,1.5849625,14.8,1,0,1,817,1.65868925,120,6.69023444,4.30453045,3.64210703,2.59263896,1.80083346,1.25044362,1.79175947,13.1425,3.9913771,1.5,0,0.88888889,0.4375,0.19111111,0.125,0,0,0,0,0.05892557,4.74221323,2.58841455,1.67117797,1.02073964,0.58072983,0.3303225,131.47909017,63.25,63.2665572,70.49662688,79.13965087,76.48416565,8.85959585,0.55608466,0.30345765,0.13941963,0.06611223,2.04791404,39.86393557,23,11,24,11,763,0,2,437,216,116,4799,2,36,15,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,4971,136,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,46,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,11,73,87,1221,16.21875003,6.30700136,3.20490632,21.22210975,95.7662737,56.35882349,84.74184678,7.20800199,48.32438268,5.39853198,0,0,0,0.74065954,0.45514092,0.28867588,0.18134879,0.11470911,0.07536791,9.39130435,0.55048714,0.28269693,0.15780728,0.07727862,0.04012669,0.02154926,106.17391304,2.59226586,2.59181493,2.59208779,2.3003879,2.34353731,0,1.97540373,10.92338204,17.03516943,9.81498009,7.97934675,6.42371041,4.97428208,60.25277633,1.31190926,38.30747441,352,0.57127844,17385,80.23863636,4460,9.5,0.84809079,4.44746429,46.37753701,0,0,0,0,0,0,0,0,319.01997037,2.07662112,3.4047934,18.79017013,5.5164146,4.82608696,0.25,0.00928477,0.10457516,0.06905864,0.05218855,0.0349552,0.01414318,0.01355989,0.01578363,0.00772942,67.94010438,29.73192758,0.47826087,1.91216578,1.73584906,14.9094399,1,24.36217171,60.76736677,1.06449725,5.01084028,0,0,0,0,44.95797765,0,35.57530213,42.37616584,52.779877,52.12577174,1,49.5,1036.26666667,2.61416426,49.82059052,1,0,1,9598,3.79067172,347,17.03516943,10.92338204,9.81498009,7.97934675,6.42371041,4.97428208,3.40119738,41.58660613,14.51760534,6,0.07427813,3.55555556,2.48611111,1.72222222,1.08361111,0.39600907,0.28475765,0.26832168,0.11594136,0.0005787,12.66120429,6.78472629,5.36544747,3.40025912,2.24709489,1.42225104,319.01997037,923.82142857,923.99351942,923.88661953,1053.16658354,1030.79755113,22.3537883,0.57815735,0.35266817,0.18868469,0.10498873,3.32425785,176.90008672,6,0,0,0,0,0,17,0,31,1,17,9,1,1,-2,3,0,1,0,-6.085,0,214.329,153.79,0,0.0001729842,395.183,117.834,80.838,91.922,37.491,-2.403,-7.175,0.035,-3.213,15.087,3.202,20.901,11.35,-6.159,45.223,763.302,0,0,0,7.75,0,0,0,0.7677365,1333.875,0,-4.359,2.784,0,0,-5.37,1.197,1.194,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,1
85,2796,Clofibrate,0,Comparison of substrate specificity among human arylacetamide deacetylase and carboxylesterases,TRAIN,none,100,recombinant,LC-UV,0,1,0,CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl,1,3.3719790925,-6.63753414,3.6892950546,-6.18800068,2.767,1.396,2.468,False,1.234003,1.3535424375,-0.243665,4.464294,-0.639193,0.532059,-0.50786,1.039919,16,6,16,6,264,0,1,236,122,76,1670,1,21,9,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,1852,84,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,6,42,42,468,13.17010419,5.43769322,3.89363846,39.24400668,149.92222381,33.17264045,24.75178086,18.02992409,0,9.88253262,0,0,0,0.76136239,0.46584535,0.31856026,0.2085813,0.13208763,0.08986437,7.625,0.64844663,0.34066203,0.19196357,0.09190141,0.05079262,0.02974926,58.5,3.16579304,3.12087593,3.16585409,1.70991693,1.84359173,0,2.39137621,7.45352559,12.18179828,7.0083257,5.00595114,3.3021907,2.51620231,34.50709578,1.125,0,215.60493827,0.62439789,4260,45.51626984,1426,4.97530864,1.02198608,4.47593664,28.12739751,0,0,0,0,0,0,0,0,275.0031085,2.24619095,4.56280248,9.5625,4.45720391,3.9,0.3125,0,0.11111111,0.05357143,0.05777778,0.01953125,0.02575139,0.0148534,0.01148904,0.0178125,50.14398025,19.30053515,0.375,1.81463636,1.64102564,9.53416149,1,18.02992409,0,-2.40266167,0,9.08077751,0,15.67100335,0,0,0,29.08424736,67.40846675,77.76173575,60.36961536,1,35.33333333,413.33333333,2.39939747,30.64675325,1,0,1,3067.38271605,3.29853229,203.11111111,12.68179828,7.74220072,7.41657399,5.29462627,3.46885737,2.75190457,1.79175947,26.13787872,10.10859717,5,0,2.44444444,1.125,0.98222222,0.3125,0.28326531,0.13368056,0.0574452,0.035625,0.00850517,10.37514615,5.45059241,4.22319855,2.20563393,1.26981539,0.83297941,275.0031085,353.11764706,359.75916945,353.05747194,648.60916516,602.63490557,16.23430935,0.58005952,0.3187653,0.14207984,0.07891189,2.70097264,96.33892437,242.07097202,16,191.664,35.53,3.0605,100.3129345918,200.044757272,14,165.632,46.53,2.582,87.2637388857,48.050089058,4,46.312,20.23,-0.0014,21.3900676527,4.1632546618,3.5764380722,3.5,2.3000494315,-1844.2857142856,14,6,14,6,168,0,1,170,89,68,1112,1,18,9,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,1258,75,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,6,33,30,315,11.18020929,4.08914086,3.08233039,21.22210975,109.21237097,33.17264045,45.10983081,9.01496204,0,9.88253262,0,0,0,0.76911319,0.45825148,0.32366518,0.21491199,0.12564793,0.08813979,6.35714286,0.62192891,0.31959237,0.19039405,0.0930315,0.04834546,0.02694765,45,3.22215158,3.16333042,2.68645496,1.82554299,1.95574155,0,2.37175594,6.41552079,10.76758471,6.47330354,4.51315186,2.51295859,2.11535507,29.30690522,1.07142857,0,199.60493827,0.66350009,3406,37.69761905,862,4.97530864,0.9587771,3.26553219,23.03495044,0,0,0,0,0,0,0,0,227.61444665,2.67365741,3.74127471,6.85714286,3.93490997,3.46153846,0.35714286,0,0.11111111,0.04166667,0.06851852,0.02604167,0.03540816,0.02361111,0,0,43.58505341,19.73979182,0.42857143,1.7895971,1.6,8.14786713,1,24.36217171,0,-2.40266167,5.01084028,9.08077751,0,15.67100335,0,0,0,29.08424736,56.79741188,53.33582405,36.67483217,1,31.33333333,269.66666667,2.21702189,26.28174603,1,0,1,2297.60493827,2.85239767,185.11111111,11.26758471,6.70419592,6.88155183,4.80182699,2.67962526,2.35105733,1.79175947,22.58551304,9.07572551,5,0,2.22222222,0.75,0.82222222,0.3125,0.28326531,0.11805556,0,0,0.01701035,8.70700467,4.47429315,3.80788093,1.95366155,0.96690913,0.64674372,227.61444665,231.66176471,237.30079582,297.2538877,403.46082043,377.68797248,14.15599552,0.60306122,0.32230235,0.11522893,0.06929438,2.47240138,80.05389413,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,3,0,0,0,0,0,6,1,16,0,6,4,0,1,1,3,0,0,0,-3.311,0,36.853,264.615,0,1.3030281646,126.329,36.537,100,4430.211,6095.048,0.165,-4.409,0.139,-1.37,7.58,2.575,9.608,3.882,-3.9,25.938,499.341,0,0,71.544,2.75,0,0,0,0.8594404,835.935,0,-6.787,2.767,0,0,-5.75,1.155,1.153,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,3
86,M94,4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4- oxobutyl]piperidin-4-yl pentanoate,1,Synthesis and evaluation of haloperidol ester prodrugs metabolically activated by human carboxylesterase,TRAIN,none,100,recombinant,LC-UV,0,1,0,c1cc(F)ccc1C(=O)CCCN(CC2)CCC2(c3ccc(Cl)cc3)OC(=O)CCCC,1,3.5656856283,-7.89601803,10.9309045371,-8.53752518,2.712,1.407,2.87,False,1.23114,1.363203235,-3.936605,4.068066,-0.576178,0.603014,-0.473397,1.076411,32,18,34,18,1996,0,3,930,446,160,14568,3,48,19,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,14314,183,0,0,0,0,0,0,17,0,0,0,0,8,9,0,0,15,0,0,0,27,34,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,18,9,18,152,170,3430,24.57499964,11.69772174,6.96495176,68.88240257,278.90217082,68.74794258,56.73421852,9.01496204,7.29445862,10.38074573,0,0,16.97040092,0.71801502,0.45337213,0.29656973,0.19167349,0.12116524,0.07863155,13.9375,0.60707727,0.3499159,0.19671448,0.1145808,0.06457667,0.03764919,214.375,1.65336083,1.64662913,1.65368448,1.25726013,1.31594432,0,1.45086363,15.41465256,22.97648073,13.64220763,10.9253889,8.36040129,6.9195761,94.76687255,2.015625,148.89014847,398.60493827,0.46727168,35810.22222222,123.80229199,17811,8.72530864,1.04974769,8.98348461,74.26507083,0,-3.98444912,0,0,0,0,0,0,520.91175092,2.00104015,5.48388005,39.75,8.05625383,6.91532258,0.22058824,0.0091714,0.09178744,0.03776042,0.03313131,0.02664729,0.01923345,0.01146747,0.00819587,0.00928879,99.05824192,40.89478607,0.5625,2.0041084,1.87317073,22.24637681,1,5.03051292,3.49408342,7.04865055,0,9.08077751,9.26278376,31.34200671,16.97040092,0,0,63.31794574,63.12599922,174.91610981,133.33803125,1,69.33333333,2827.5,3.18315733,71.27934145,1,0,1,22686.16049383,5.51856319,373.11111111,23.47648073,15.7033277,14.05045592,11.21406403,8.52706796,7.12076056,5.37527841,59.07396436,17.48502802,7.5,0.24762779,4.22222222,1.8125,1.45777778,1.14583333,0.78857143,0.43576389,0.27865961,0.269375,1.477E-05,19.42647273,11.89714045,9.04886608,6.53110581,4.45579018,3.31312874,516.92730179,2984.61589636,3000.37793315,2983.5851536,3958.71947681,3775.98622792,30.45711803,0.5718626,0.32260908,0.16262747,0.0962962,4.32586974,272.85589008,460.2049262041,32,371.144,47.81,6.1667,194.2570805032,104.07232594,7,88.376,37.3,1.2612,43.1547753377,394.1395862961,27,301.768,41.74,4.4256,159.4431771121,0.2640494118,0.2928607407,0.2592592593,0.8936272161,0.284978308,7,0,6,0,27,0,0,47,29,24,130,0,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,190,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,0,11,9,52,6.63636364,3.81378299,5.63636364,27.85465334,73.27773511,0,45.10983081,0,0,0,0,0,0,0.8140958,0.54500927,0.42267923,0.28375695,0.20412415,0.20412415,4.14285714,0.63954032,0.41473185,0.24954866,0.18604889,0.10933414,0.07561286,14.85714286,2.93108933,2.93040329,2.95655246,2.40381559,2.47712971,19,2.67825774,3.27005561,5.69867061,2.53607538,1.13502781,0.61237244,0.40824829,11.4546528,0.73469388,-6.96246612,90,0.43990741,449,11.48333333,108,2.5,1.24419556,3.61566439,8.13777427,1.44881564,0,0,0,0,0,0,0,146.24221926,2.35939815,2.75819444,2.73469388,2.79455252,2.47619048,0.25,0,0.07407407,0.0625,0.05333333,0,0,0,0,0,20.7750342,9.60555556,0,1.57461011,1.44827586,3.17805383,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,16.44604732,5.83499244,78.85134869,0,0.66666667,16,52,1.55665671,9.1,0,0,0,421,2.53543315,62,5.69867061,3.27005561,2.53607538,1.13502781,0.61237244,0.40824829,0,8.21194444,4.16631822,1.5,0,0.44444444,0.25,0.16,0,0,0,0,0,0.20412415,4.47678223,2.48839111,1.49729193,0.74419556,0.32800242,0.15122573,146.24221926,47,47.0120416,46.54688618,58.55610973,56.62484775,7.05637976,0.50238095,0.20941558,0.08468615,0.04383117,1.74635265,20.82106089,26,18,28,18,1028,0,3,721,339,134,9030,3,39,18,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,8714,154,0,0,0,0,0,0,17,0,0,0,0,8,9,0,0,9,0,0,0,19,19,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,17,9,18,117,110,2035,19.03334045,8.30166873,4.9225684,41.02774923,205.62443571,84.62047183,36.99327794,0,7.29445862,10.38074573,0,0,16.97040092,0.71425782,0.4450052,0.294419,0.1955405,0.12381965,0.07993413,13.03846154,0.59368728,0.33741838,0.19252657,0.11496205,0.06765432,0.03982051,156.53846154,1.50696979,1.49950583,1.50753109,1.2528338,1.29774754,0,1.32445474,12.46014554,18.57070333,11.48234101,9.38594387,6.81008078,5.59538939,66.24753394,1.96449704,103.98871197,322.60493827,0.4994524,22532.88888889,91.64441849,9946,7.22530864,1.01225514,6.07724951,56.83736918,0,-3.98444912,0,0,0,0,0,0,406.89598909,2.02974216,5.13074744,26.61538462,7.41246352,6.26153846,0.23214286,0.01031641,0.1025641,0.03685897,0.03392593,0.03418803,0.02102857,0.01033775,0.00818846,0.00990132,80.49204784,33.48984975,0.69230769,2.02736624,1.89090909,18.3751758,1,11.88808012,3.49408342,7.04865055,5.01084028,0,9.26278376,15.67100335,16.97040092,0,0,46.87189843,57.29100678,96.06476112,133.33803125,0.88888889,56.33333333,1615.5,3.10390991,56.22260436,1,0,1,13950.9382716,5.69924145,303.11111111,19.07070333,12.74882068,11.8905893,9.67461901,6.97674745,5.79657385,5.37527841,47.25186053,13.45350999,6.5,0.18569534,4,1.4375,1.01777778,0.88888889,0.52571429,0.22743056,0.16376921,0.188125,0.0001023,15.4358694,9.44771464,7.50853611,5.51817849,3.72098742,2.78743579,402.91153997,1764.42682073,1776.56940242,1763.39485132,2141.39428886,2064.37563021,25.84759252,0.58768315,0.33242521,0.15513848,0.08943927,3.89343349,203.6220073,4,0,0,0,1,0,18,3,32,5,18,9,1,0,1,3,1,1,0,-5.765,0,70.722,355.258,0,0.0003786176,248.976,61.389,95.845,527.405,1219.789,-0.052,-6.901,0.885,-3.144,14.383,5.659,19.995,7.769,-5.94,49.086,793.317,0,46.828,118.361,6,0,0,0,0.7864496,1465.308,0,-7.194,2.712,0,0,-7.05,1.26,1.26,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,7,3
87,M96,4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4- oxobutyl]piperidin-4-yl (2S)-2-methylbutanoate,1,Synthesis and evaluation of haloperidol ester prodrugs metabolically activated by human carboxylesterase,TRAIN,none,100,recombinant,LC-UV,0,1,0,c1cc(F)ccc1C(=O)CCCN(CC2)CCC2(OC(=O)[C@@H](C)CC)c3ccc(Cl)cc3,1,3.5931214842,-7.96210003,11.3577635563,-8.42661095,2.821,1.436,2.899,False,1.232933,1.3637915896,-3.817612,4.091829,-0.577929,0.58183,-0.46716,1.04899,32,18,34,18,1948,1,3,901,432,162,14320,3,50,20,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,14080,187,0,0,0,0,0,0,17,0,0,0,0,8,9,0,0,15,0,0,0,27,34,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,17,9,18,150,170,3374,24.57499964,11.18286506,6.48422023,68.88240257,278.90217082,68.74794258,56.73421852,9.01496204,7.29445862,10.38074573,0,0,16.97040092,0.72311304,0.45074518,0.29271539,0.19430137,0.11966025,0.07563567,13.5,0.61217529,0.34758414,0.19577948,0.11522288,0.06268918,0.03649837,210.875,1.68162203,1.67468498,1.68195321,1.27280284,1.33305912,0,1.47289621,15.32533617,23.13961743,13.75762344,11.46378072,8.25655732,6.73157498,97.29808985,2,145.94130734,400.60493827,0.5036144,35423.11111111,125.03364911,17255,8.72530864,1.04275242,8.58809078,74.05105093,0,-3.98444912,0,0,0,0,0,0,520.91175092,2.00230279,5.65600968,38.3203125,7.92301669,6.80241935,0.23529412,0.00841358,0.10401891,0.03625,0.03494949,0.03109217,0.02024119,0.01343202,0.01050328,0.00941964,98.52234354,41.2465833,0.5625,1.98617208,1.83732057,21.95869474,1,5.03051292,3.49408342,7.04865055,0,9.08077751,9.26278376,31.34200671,16.97040092,0,0,68.09400818,63.12599922,170.14004738,133.33803125,0.88888889,69.33333333,2771.5,3.08174756,72.04016017,1,0,1,22382.60493827,5.48306302,378.11111111,23.63961743,15.6140113,14.16587174,11.75245585,8.42322399,6.93275944,5.37527841,59.60562406,18.95755485,8,0.21875319,4.88888889,1.8125,1.53777778,1.36805556,0.89061224,0.51041667,0.33610481,0.26375,1.705E-05,19.58960944,11.81786076,9.20163568,6.79814972,4.32555343,3.24835496,516.92730179,2928.61589636,2944.37793315,2927.5851536,3902.71947681,3719.98622792,30.35221905,0.58227927,0.33763694,0.15869243,0.09114794,4.2632949,276.21187893,460.2049262041,32,370.936,47.81,6.0226,194.2570805032,104.07232594,7,88.288,37.3,1.1171,43.1547753377,394.1395862961,27,301.832,41.74,4.4256,159.4431771121,0.2640494118,0.29250709,0.2592592593,0.8936272161,0.2524177513,7,0,6,0,29,1,0,36,23,26,106,0,6,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,168,26,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,9,8,46,6.63636364,2.75101929,2.34604106,27.85465334,73.27773511,0,45.10983081,0,0,0,0,0,0,0.83740105,0.5301232,0.37564987,0.29700362,0.23570226,0,3.28571429,0.66284556,0.40151857,0.23536193,0.17232391,0.08731021,0,13.14285714,3.49734727,3.49637246,3.53352003,2.77394789,2.87160491,21,3.14420821,3.18073921,5.86180732,2.62954911,1.78202174,0.47140452,0,13.03566258,0.6122449,-6.15910465,92,0.53373016,385,12,83,2.5,1.20455571,2.6081092,7.76218323,1.37878349,0,0,0,0,0,0,0,146.24221926,2.37268519,2.93032407,2.40816327,2.39045722,2.19047619,0.33333333,0,0.15873016,0.04166667,0,0,0,0,0,0,20.23913581,10.22462963,0,1.51120939,1.35483871,2.89037176,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,21.22210975,5.83499244,74.07528626,0,1,16,46,1.44881564,9.53333333,0,0,0,379,1.77616932,67,5.86180732,3.18073921,2.62954911,1.78202174,0.47140452,0,0,8.54166667,4.50385594,2,0,1.11111111,0.25,0,0,0,0,0,0,0.23570226,4.63991894,2.40911142,1.64753353,1.03394344,0.17462043,0,146.24221926,41,41.0120416,40.54688618,52.55610973,50.62484775,6.66900067,0.55714286,0.3047619,0.05952381,0,1.62717367,22.38932109,26,18,28,18,1028,0,3,721,339,134,9030,3,39,18,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,8714,154,0,0,0,0,0,0,17,0,0,0,0,8,9,0,0,9,0,0,0,19,19,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,17,9,18,117,110,2035,19.03334045,8.30166873,4.9225684,41.02774923,205.62443571,84.62047183,36.99327794,0,7.29445862,10.38074573,0,0,16.97040092,0.71425782,0.4450052,0.294419,0.1955405,0.12381965,0.07993413,13.03846154,0.59368728,0.33741838,0.19252657,0.11496205,0.06765432,0.03982051,156.53846154,1.50696979,1.49950583,1.50753109,1.2528338,1.29774754,0,1.32445474,12.46014554,18.57070333,11.48234101,9.38594387,6.81008078,5.59538939,66.24753394,1.96449704,103.98871197,322.60493827,0.4994524,22532.88888889,91.64441849,9946,7.22530864,1.01225514,6.07724951,56.83736918,0,-3.98444912,0,0,0,0,0,0,406.89598909,2.02974216,5.13074744,26.61538462,7.41246352,6.26153846,0.23214286,0.01031641,0.1025641,0.03685897,0.03392593,0.03418803,0.02102857,0.01033775,0.00818846,0.00990132,80.49204784,33.48984975,0.69230769,2.02736624,1.89090909,18.3751758,1,11.88808012,3.49408342,7.04865055,5.01084028,0,9.26278376,15.67100335,16.97040092,0,0,46.87189843,57.29100678,96.06476112,133.33803125,0.88888889,56.33333333,1615.5,3.10390991,56.22260436,1,0,1,13950.9382716,5.69924145,303.11111111,19.07070333,12.74882068,11.8905893,9.67461901,6.97674745,5.79657385,5.37527841,47.25186053,13.45350999,6.5,0.18569534,4,1.4375,1.01777778,0.88888889,0.52571429,0.22743056,0.16376921,0.188125,0.0001023,15.4358694,9.44771464,7.50853611,5.51817849,3.72098742,2.78743579,402.91153997,1764.42682073,1776.56940242,1763.39485132,2141.39428886,2064.37563021,25.84759252,0.58768315,0.33242521,0.15513848,0.08943927,3.89343349,203.6220073,4,0,0,0,1,0,18,3,32,5,18,8,1,1,1,1,1,1,0,-5.765,0,62.345,365.8,0,0.0001161619,272.805,61.077,100,633.259,1486.485,0.067,-7.299,0.989,-3.002,14.799,5.885,20.293,8.157,-6.596,50.811,819.314,0,46.831,118.364,6,0,0,0,0.7688824,1486.682,0,-7.389,2.821,0,0,-6.169,1.315,1.298,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,7,2
88,M98,"(1R)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butyl 2,2-dimethylpropanoate",1,Synthesis and evaluation of haloperidol ester prodrugs metabolically activated by human carboxylesterase,TRAIN,none,15.46,recombinant,LC-UV,0,1,0,c1cc(F)ccc1[C@H](OC(=O)C(C)(C)C)CCCN(CC2)CCC2(O)c3ccc(Cl)cc3,0,3.04,-8.76695919,16.136059866,-5.38543129,4.273,1.435,2.76,False,1.2342413297,1.3625615766,-3.95823,3.833434,-0.122761,0.570373,-0.47143,1.041803,32,18,34,18,1826,0,3,899,431,166,14480,3,49,22,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,14202,190,0,0,0,0,0,0,17,0,0,0,0,8,9,0,0,16,0,0,0,34,27,0,22,0,0,0,0,0,0,0,0,0,0,0,0,0,17,9,18,155,156,3393,24.60046793,10.26704236,6.73087764,67.02592141,270.43730473,95.49596662,39.0254049,8.48964246,7.29445862,10.38074573,0,0,16.97040092,0.72984876,0.44309757,0.30138596,0.19479349,0.11954834,0.07815878,13.46875,0.61607379,0.33674509,0.20364033,0.10671039,0.06053646,0.03520323,212.0625,1.72356013,1.71660469,1.72391207,1.28585838,1.34989622,0,1.44644329,15.06531726,23.35516038,14.76791202,11.29802235,7.77064189,6.64349634,95.85018956,1.97265625,148.8374906,398.60493827,0.55728234,34554,124.73038114,17340,8.72530864,1.01023526,7.89293895,74.18908266,0,-3.98444912,0,0,0,0,0,0,519.10429451,2.06404869,5.4289659,35.0625,7.94220555,6.84072581,0.27941176,0.00957993,0.10430839,0.03443878,0.03744444,0.03455285,0.02124393,0.01297515,0.01351652,0.00981061,96.93957472,39.71324428,0.5625,1.96116449,1.79439252,21.55322963,1,11.88808012,3.49408342,0,5.01084028,9.08077751,9.26278376,24.16064582,16.97040092,0,0,78.70506305,66.74648088,143.24505136,146.55563827,0.88888889,69.33333333,2826.5,3.05503653,72.04590361,1,0,1,22140.49382716,5.81145694,385.11111111,23.85516038,15.35399239,15.17616031,11.58669749,7.93730855,6.8446808,5.37527841,59.68097558,20.35473492,9.5,0.26823793,5.11111111,1.6875,1.49777778,1.41666667,0.8922449,0.49305556,0.4595616,0.32375,2.088E-05,19.71436118,11.44933297,9.97837599,6.18920283,3.93486993,2.99227471,515.11984539,2830.02661064,2845.84310783,2829.01173829,3835.4344394,3647.02893899,30.34497654,0.59914435,0.32869465,0.14365064,0.08670504,4.24544664,275.50333029,460.2049262041,32,371.888,50.97,4.3659,194.2001891232,101.0608031079,7,87.8,40.13,-0.2176,43.1547753377,376.1474113281,26,299.688,44.9,3.3346,157.8946449738,0.2686733979,0.2929713569,0.2692307692,0.8937639198,-0.065255203,7,0,6,0,28,0,0,29,19,30,90,0,6,4,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,156,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,8,6,42,6.48051948,1.52979611,2.2103773,48.98317042,73.27773511,-3.97851129,24.54418998,0,0,0,0,0,0,0.8681929,0.49056261,0.39119177,0.28867513,0,0,2.71428571,0.68807094,0.35970805,0.28193972,0.10206207,0,0,12,3.98715512,3.98590736,3.98655399,3.08278616,3.20239904,27,3.54119697,2.94337567,6.07735027,3.52072594,1.73205081,0,0,15.31760712,0.40816327,-5.62353033,107,0.73148148,382,12.5,69,2.75,1.07912415,1.41626765,7.49141862,1.14883485,17.1500058,0,0,0,0,0,0,125.67657843,2.67361111,2.90972222,2,2.13808994,2,0.58333333,0,0.14814815,0,0,0,0,0,0,0,18.81495458,11.63888889,0,1.42616164,1.25373134,2.48490665,0,32.82100915,0,0,0,0,0,0,0,0,0,31.83316463,0,78.17241045,0,0.5,16,42,0.86312057,10,0,0,0,382,1.43459361,76,6.07735027,2.94337567,3.52072594,1.73205081,0,0,0,8.91666667,4.71107852,3.5,0,1.33333333,0,0,0,0,0,0,0,0.28867513,4.81649658,2.15824829,2.53745748,0.61237244,0,0,142.82658422,37,37.0120416,37.00580022,48.55610973,46.62484775,6.3670429,0.63095238,0.28571429,0,0,1.5090866,24.0292221,26,18,28,18,1028,0,3,721,339,134,9030,3,39,18,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,8714,154,0,0,0,0,0,0,17,0,0,0,0,8,9,0,0,9,0,0,0,19,19,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,17,9,18,117,110,2035,19.05857582,8.31874375,4.9345483,35.19275679,197.15956962,99.4744779,34.63167399,0,7.29445862,10.38074573,0,0,16.97040092,0.71425782,0.4450052,0.294419,0.1955405,0.12381965,0.07993413,13.03846154,0.59019532,0.33252026,0.188714,0.11236205,0.06533518,0.03826504,156.53846154,1.56934291,1.56127729,1.5699447,1.28746085,1.33636929,0,1.32445474,12.46014554,18.57070333,11.48234101,9.38594387,6.81008078,5.59538939,62.58985871,1.96449704,103.98871197,316.60493827,0.4994524,22447.33333333,91.64441849,9946,7.22530864,0.99756079,6.0978234,56.83736918,0,-3.98444912,0,0,0,0,0,0,405.08853269,2.02760056,4.91863333,26.61538462,7.41246352,6.26153846,0.23214286,0.01031641,0.1025641,0.03685897,0.03392593,0.03418803,0.02102857,0.01033775,0.00818846,0.00990132,80.49204784,31.40371151,0.69230769,2.02736624,1.89090909,18.3751758,1,27.23528979,3.49408342,0,10.02168056,0,9.26278376,0,16.97040092,0,0,46.87189843,66.74648088,73.94582754,146.55563827,0.88888889,56.33333333,1615.5,3.10390991,56.22260436,1,0,1,13912.9382716,5.69924145,305.11111111,19.07070333,12.74882068,11.8905893,9.67461901,6.97674745,5.79657385,5.37527841,47.25186053,13.45350999,6.5,0.18569534,4,1.4375,1.01777778,0.88888889,0.52571429,0.22743056,0.16376921,0.188125,0.0001023,15.34507819,9.31056733,7.35984608,5.39337816,3.59343507,2.6785528,401.10408356,1697.30182073,1709.46321742,1696.27891416,2092.32571031,2012.28945482,25.84759252,0.58768315,0.33242521,0.15513848,0.08943927,3.89343349,203.6220073,4,0,0,0,1,0,18,3,32,5,18,7,0,1,1,1,1,1,0.0062455,-6.187,0,68.885,384.013,0,4.517E-06,269.366,54.569,100,548.991,1273.518,0.033,-7.448,1.398,-3.231,15.384,6.357,21.699,9.176,-7.777,52.523,840.605,0,46.808,118.341,5.25,0,0,1,0.7586381,1514.231,0,-7.937,2.857,1,1,-6.329,1.349,1.252,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,5,0
89,179344,Eslicarbazepine acetate,0,Role of human AADAC on hydrolysis of eslicarbazepine acetate and effects of AADACgenetic polymorphisms on hydrolase activity,EXT_A,yes,4.25,recombinant,LC-UV,0,1,0,CC(=O)O[C@H]1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N,1,3.2606810638,-7.49206114,10.8752322274,-8.00163937,2.496,1.33,2.679,False,1.231585,1.3535962544,-0.381271,4.416655,-0.622923,0.625361,-0.523657,1.149018,22,15,24,17,474,1,3,300,143,116,3866,1,40,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,2,15,3876,138,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,28,0,0,0,0,0,0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,8,5,19,61,52,908,14.30717643,5.62842947,2.62367355,29.29467765,121.34781148,71.15060425,54.44834685,9.01496204,7.03570758,10.18919575,0,0,0,0.71317591,0.44064114,0.28727223,0.16492298,0.10656932,0.06910332,6.5,0.55238945,0.29219782,0.15186396,0.08023858,0.04314234,0.02347471,82.54545455,2.42196307,2.41941322,2.42136365,1.64493171,1.75020031,0,1.89685287,10.5753874,15.68986997,9.76725582,7.58645709,7.03357497,6.08109221,39.35218707,0.95454545,49.85318876,324,0.39808388,11823,80.9,2622,8,0.87659345,3.66031516,41.98415598,0,0,0,0,0,0,0,0,302.4813056,2.23298611,5.00186823,14.00826446,4.33250075,3.93073593,0.16666667,0,0.06535948,0.05,0.04254522,0.02498016,0.0230677,0.01866193,0.00680272,0,66.21219666,25.98583333,0.68181818,2.04329209,1.88571429,15.72037011,0.33333333,9.01496204,14.02556264,0,0,19.02416519,0,42.33999399,0,-0.8203996,0,53.36295319,21.71570465,70.75039178,73.06797172,0.6,48,659.63333333,1.99403021,51.1,3,0.26666667,1.26666667,6892,1.72289556,326,15.68986997,10.5753874,9.76725582,7.58645709,7.03357497,6.08109221,5.48063892,42.46918651,11.25450729,4,0,2.22222222,2,1.82944444,1.04916667,0.64589569,0.26126701,0.04081633,0,0.0003858,12.15256794,7.01274758,5.16337476,3.69097482,2.84739458,2.06577466,302.4813056,704.875,705.62513457,705.06103261,1070.18528678,1001.67977114,20.62240799,0.57884199,0.33318524,0.2067557,0.12627382,3.17588784,184.75431617,296.116092372,22,235.832,72.63,3.0637,127.8436905408,47.026214748,4,49.064,37.3,0.0909,24.0599489945,254.105527688,20,206.368,66.56,2.4929,112.124613493,0.1850656897,0.2377500388,0.2,0.5603966346,0.0364635565,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.63636364,1.01567398,0,10.34967602,24.4259117,0,45.10983081,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.58886547,0.30924365,0.17300601,0,0,0,4.5,3.22290821,3.21999329,1.38974437,1.73609071,1.87994098,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.14709175,0.375,-2.24889726,78,0.5,130,4.5,12,2.5,0.92773094,0.92333998,2.57403127,0.81127812,0,0,0,0,0,0,0,79.88541853,2.5,2,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,6.83333333,0,1.31607401,1.2,1.09861229,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,0,0,34.77558772,0,1,10,9,0.81127812,4,0,0,0,150,1,48,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.35546189,0.92773094,0.51901804,0,0,0,79.88541853,6.625,6.6302682,14.76001669,11.680798,10.83587089,2.89383797,0.5,0,0,0,1.22474487,7.34846923,19,15,21,17,331,1,3,234,109,102,2633,1,36,16,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,2,15,2608,123,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,14,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,19,45,33,593,11.76047013,4.41496249,1.86616797,18.94500163,96.92189978,87.0231335,34.70740628,0,7.03570758,10.18919575,0,0,0,0.70554805,0.43721622,0.27849703,0.16682718,0.10791439,0.07055189,5.73684211,0.54122552,0.29176171,0.15270326,0.08101963,0.04338965,0.02384753,62.42105263,2.44058329,2.43785869,2.44012504,1.80479719,1.90613467,0,1.89903904,9.18154055,13.40541292,8.35491094,7.00674165,6.3669488,5.4324954,31.48023388,0.72576177,34.96018194,260,0.3667045,7457,65.96190476,1530,6.5,0.87528513,2.73273866,33.98327319,0,0,0,0,0,0,0,0,254.82234451,2.21388889,4.80578609,9.60110803,3.798276,3.46783626,0.14285714,0,0.07407407,0.05208333,0.04859568,0.02499104,0.01919015,0.00491308,0,0,57.03261898,21.26358277,0.78947368,2.08149164,1.93220339,13.92861065,0.33333333,15.87252925,14.02556264,0,5.01084028,9.94338768,0,26.66899064,0,-0.8203996,0,53.36295319,25.64375825,32.04675047,73.06797172,0.75,41,402.15833333,1.75829757,43.44047619,3,0.26666667,1.26666667,4477,1.20767623,271,13.40541292,9.18154055,8.35491094,7.00674165,6.3669488,5.4324954,5.48063892,36.44011338,8.47040953,3,0,2.22222222,1.875,1.74944444,0.77472222,0.26866213,0.01473923,0,0,0.00094502,10.28328495,6.12699592,4.58109784,3.40282441,2.55998932,1.83625968,254.82234451,457.92857143,458.43205943,458.01652325,628.45735661,593.38515289,17.9602044,0.58314536,0.35547372,0.21559907,0.12493006,2.94689338,151.88213759,5,0,1,0,0,0,12,6,22,2,15,1,1,0,0,3,0,0,0.0108346,-3.516,0,126.955,122.819,0,0.5037272116,272.337,86.2,84.313,324.368,294.788,-0.581,-3.338,-0.011,-2.804,10.26,2.122,16.831,12.952,-2.966,33.097,522.112,35.295,0,0,4,0,0,2,0.8836889,931.852,0,-9.214,2.496,0,0,-7.852,1.203,1.076,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0
90,189821,Deflazacort,1,Clinical implications of genetic variation in carboxylesterase drug metabolism,EXT_B,none,none,unknown,unknown,0,1,0,CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)COC(=O)C,1,10.833234097,-6.38250542,6.8982160737,-8.34666061,2.443,1.309,2.505,False,1.231728,1.347899885,-0.695644,4.59104,-0.586797,0.62055,-0.518776,1.139326,32,20,36,24,1516,8,5,723,332,190,11541,1,70,34,16,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,4,20,11075,243,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,0,0,0,0,0,0,108,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,28,112,126,2550,21.88687983,7.03005602,2.81221495,80.59586515,243.29043048,46.66300906,69.84277714,22.51962625,8.86953929,0,0,0,0,0.72036492,0.41737126,0.26177767,0.1496695,0.0913972,0.057016,10.375,0.59656265,0.3207812,0.18058553,0.10302007,0.05900656,0.03357378,159.375,1.60963965,1.60917599,1.6094804,1.3537595,1.39173888,0,1.48947759,15.02536524,23.05167728,15.44488277,13.32058513,12.33862222,10.60497554,93.76052019,1.6484375,179.01731587,454,0.66379488,31148,144.85028583,9825,9.5,0.9623436,4.80831223,70.13707331,0,0,0,0,0,0,0,0,471.78124737,2.40422496,6.54900904,29.359375,5.87161021,5.14112903,0.29166667,0.01044311,0.12052731,0.07748016,0.05713615,0.03217213,0.02951847,0.01906255,0.01443001,0.01135832,94.5672382,55.20547939,0.625,2.03714798,1.81990521,22.76962496,0.2,33.90245333,15.88761249,11.50437722,5.01084028,9.08077751,0,47.01301006,8.86953929,0,0,35.16728601,53.333778,190.71690652,61.29466666,1,70.5,1749.83859352,2.89424756,84.74940615,5,0.4,1.4,18329,2.68699182,441,23.05167728,15.02536524,15.44488277,13.32058513,12.33862222,10.60497554,8.45977592,68.97174546,20.41752165,10.5,0.1775329,7.11111111,5.42361111,4.05666667,1.9625,1.50544218,0.89593963,0.47619048,0.29531636,1.137E-05,19.0900047,11.54812322,10.65454651,9.16878585,7.9658854,6.24472363,471.78124737,2326.58928571,2327.33723467,2326.85716296,2857.48553616,2764.83260145,28.65992123,0.61814236,0.37752389,0.21718985,0.12696049,3.84492156,345.27382629,441.215137712,32,350.608,102.26,2.5632,187.4907129385,72.084024748,4,48.968,37.3,0.0909,24.0599489945,427.196747996,30,320.84,96.19,1.9924,171.7716358907,0.1687372975,0.1526243611,0.1333333333,0.3877741969,0.0456233688,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.63636364,1.01567398,0,10.34967602,24.4259117,0,45.10983081,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.58886547,0.30924365,0.17300601,0,0,0,4.5,3.22290821,3.21999329,3.72077029,1.73609071,1.87994098,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.14709175,0.375,-2.24889726,78,0.5,130,4.5,12,2.5,0.92773094,0.92333998,2.57403127,0.81127812,0,0,0,0,0,0,0,79.88541853,2.5,2,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,6.83333333,0,1.31607401,1.2,1.09861229,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,0,0,34.77558772,0,1,10,9,0.81127812,4,0,0,0,150,1,48,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.35546189,0.92773094,0.51901804,0,0,0,79.88541853,6.625,6.6302682,5.82314913,11.680798,10.83587089,2.89383797,0.5,0,0,0,1.22474487,7.34846923,29,20,33,24,1020,8,5,580,263,176,8694,1,67,33,15,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,4,20,8270,229,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,0,0,0,0,71,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,28,94,103,1873,19.35886811,5.96803757,2.20426975,70.24618913,218.86451878,62.53553831,50.10183657,13.5046642,8.86953929,0,0,0,0,0.71611104,0.41422798,0.2523988,0.14832474,0.09054943,0.0564122,9.06896552,0.59381799,0.32325538,0.18240734,0.10355658,0.05961228,0.03414105,129.17241379,1.63926038,1.63890321,1.6391618,1.47113573,1.4986003,0,1.53181595,13.66952319,20.76722023,13.88193394,12.75592793,11.86197547,10.09778402,81.11386121,1.46016647,134.18311869,390,0.67104128,22294,128.07597403,6505,8,0.96976614,3.98394663,60.96317035,0,0,0,0,0,0,0,0,424.12228627,2.36325273,6.04053682,21.85731272,5.23746451,4.61330049,0.28787879,0.00990715,0.12525253,0.07908375,0.0581592,0.03428498,0.0302285,0.0194781,0.0148757,0.01189258,85.65369414,49.09253494,0.68965517,2.06137796,1.84126984,20.97786549,0.2,40.76002054,15.88761249,11.50437722,10.02168056,0,0,31.34200671,8.86953929,0,0,35.16728601,53.333778,155.94131879,61.29466666,1,63.5,1195.58822283,2.73784501,77.14988345,5,0.4,1.4,13349,2.08821452,387,20.76722023,13.66952319,13.88193394,12.75592793,11.86197547,10.09778402,8.45977592,63.03077243,17.58797192,9.5,0.09907152,6.88888889,5.29861111,3.89666667,1.85138889,1.17891156,0.62329932,0.35701688,0.21406636,2.784E-05,17.22072172,10.66742756,10.03240363,8.90586625,7.8092081,6.1112477,424.12228627,1727.55357143,1727.97687663,1727.6754359,1967.8553616,1924.20736906,26.11354361,0.62059387,0.40172722,0.2356224,0.13342487,3.59772858,308.53434496,7,0,0,0,0,0,20,4,32,12,20,4,1,0,-1,3,0,0,0.0163918,-4.501,0,158.267,411.664,0,0.033334261,52.332,123.795,82.98,312.646,140.787,-0.961,-3.29,-0.095,-3.868,11.711,1.943,22.711,13.278,-3.254,42.216,622.263,0,0,0,10.2,0,0,1,0.9068037,1260.328,1,0,2.443,2,1,-5.246,1.107,1.02,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,0
91,M105,"3-butyl-2,4-dioxo-3-azatricyclo[7.3.1.0{5,13}]trideca-1(13),5,7,9,11-pentaen-8-yl benzoate",1,A Minireview of Recent Reported Carboxylesterase Fluorescent Probes: Design and Biological Applications,TRAIN,none,13.75,recombinant,Fluorescence,0,1,0,c1ccc(c2c13)C(=O)N(CCCC)C(=O)c2ccc3OC(=O)c4ccccc4,1,3.267997246,-9.07194614,3.9159316899,-9.39368629,2.82,1.435,2.761,False,1.235747,1.3697326637,-1.727496,3.794549,-0.611958,0.595687,-0.457253,1.05294,28,19,31,21,1142,0,4,664,308,150,9065,2,51,22,10,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,3,18,8712,182,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,0,0,0,0,0,0,34,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,24,103,118,2013,18.09509133,7.38098932,3.14186292,29.34048355,151.4684856,88.93825531,71.96252867,8.48964246,15.75131725,5.39853198,0,0,0,0.70260706,0.43914168,0.27210547,0.17072803,0.10645779,0.0664329,11,0.55267964,0.30021139,0.15250987,0.07776459,0.0397789,0.0210234,143.78571429,1.91176896,1.91043591,1.91133809,1.3265679,1.40250214,0,1.45351008,13.6133922,19.67299763,11.97264057,10.75586587,9.261828,7.90551477,62.05233467,1.85714286,130.57867147,416,0.39066829,24548,111.27942058,8166,10,0.90063416,4.76998842,60.11623182,0,0,0,0,0,0,0,0,371.34924481,2.15339085,5.87182253,27.41326531,6.15475039,5.32539683,0.12903226,0.00661157,0.08080808,0.04901961,0.04562358,0.02761995,0.01641478,0.01350911,0.01185077,0.01017857,84.76635808,38.56722754,0.67857143,2.09370479,1.95348837,20.69018341,0.5,0,0,0,16.43038967,8.51912894,0,55.50265253,0,-0.16113606,0,60.91517497,50.3041201,96.24963221,83.58928247,0.875,60.5,1477.01190476,2.95470124,66.75504218,2,0.31578947,1.26315789,14544,3.51668824,427,19.67299763,13.6133922,11.97264057,10.75586587,9.261828,7.90551477,7.06987413,55.19735703,13.43037382,4,0.09917355,3.55555556,2.5,2.23555556,1.21527778,0.60734694,0.43229167,0.33182162,0.21375,3.215E-05,15.47502979,9.30655301,6.71043437,4.89916913,3.46076441,2.50178487,371.34924481,1540.57738095,1541.70037399,1540.92962818,2236.63948462,2112.28938287,26.34286616,0.57687075,0.35616583,0.20306062,0.11761029,3.83624913,256.59503127,373.131408088,28,300,63.68,4.4551,162.0768707044,125.045444812,9,100.368,37.3,1.3848,52.7521010861,288.097368308,21,219.264,57.61,2.9415,117.6656415649,0.4340388305,0.4577495622,0.4285714286,0.6474570387,0.4707802142,9,6,9,6,50,0,1,69,36,40,315,1,9,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,375,43,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,14,10,88,5.98441558,2.42110001,1.37237831,0,39.09537524,44.46912766,44.54818224,0,3.36640502,0,0,0,0,0.74335938,0.47828116,0.33110064,0.21605325,0.15006945,0.10420364,4,0.52691258,0.28760162,0.15192527,0.08506164,0.04839415,0.02752688,19.55555556,3.08504174,3.08439309,3.11922072,2.57703814,2.64885458,0,2.22836211,4.30453045,6.69023444,3.64210703,2.59263896,1.80083346,1.25044362,10.28069206,0.66666667,0,138,0.39680808,1273,19.15,176,4,0.86280485,1.60987429,11.56168511,0,0,0,0,0,0,0,0,131.47909017,2.54574074,3.20092593,2.9382716,2.7080128,2.44444444,0.16666667,0,0.08080808,0.04861111,0.03822222,0.0625,0,0,0,0,26.98188325,11.17148148,0.66666667,1.87614254,1.74193548,5.66296048,1,15.34720967,0,0,5.01084028,8.51912894,0,15.67100335,0,0,0,26.68147659,17.78765106,3.36640502,39.09537524,0.66666667,20,69,1.5849625,14.8,1,0,1,817,1.65868925,120,6.69023444,4.30453045,3.64210703,2.59263896,1.80083346,1.25044362,1.79175947,13.1425,3.9913771,1.5,0,0.88888889,0.4375,0.19111111,0.125,0,0,0,0,0.05892557,4.74221323,2.58841455,1.67117797,1.02073964,0.58072983,0.3303225,131.47909017,63.25,63.2665572,62.36878102,79.13965087,76.48416565,8.85959585,0.55608466,0.30345765,0.13941963,0.06611223,2.04791404,39.86393557,20,13,22,15,350,0,3,314,147,108,3102,1,38,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,3,12,3122,133,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,0,0,0,0,16,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,18,55,62,725,12.83198537,4.73292751,1.84586348,29.34048355,112.37311036,44.46912766,68.13044633,0,12.38491222,5.39853198,0,0,0,0.71378282,0.43850299,0.26808652,0.16673867,0.10240467,0.06403199,7.35,0.56094977,0.30714108,0.15549622,0.07880878,0.04015305,0.02140338,72.5,2.33659434,2.33492317,2.336285,1.86611202,1.94428161,0,1.82579694,9.64706571,14.2756564,8.57876856,7.83671755,6.75870849,5.82691112,43.30137184,1.285,41.85687456,292,0.43952459,8557,70.11904762,2116,7,0.92142324,3.03664283,37.01643477,0,0,0,0,0,0,0,0,272.09661209,1.93782407,5.45425831,12.1,4.29626521,3.81578947,0.13636364,0,0.09027778,0.05756579,0.05498413,0.031893,0.02012005,0.0162037,0.01503317,0.01708333,60.15190253,29.6226338,0.65,2.04767251,1.875,14.33407575,0.33333333,15.34720967,0,0,21.44122995,0,0,31.34200671,0,-0.16113606,0,34.23369838,32.51646903,92.88322718,44.49390722,1,43.5,505.60714286,2.5037017,45.68246753,3,0.46153846,1.38461538,5324,1.99935652,299,14.2756564,9.64706571,8.57876856,7.83671755,6.75870849,5.82691112,5.27811466,38.28640495,10.43826209,3,0,2.88888889,2.1875,1.92444444,0.86111111,0.34204082,0.14583333,0.09019904,0.05125,0.0007716,11.21899546,6.75710377,4.97587905,3.70401253,2.65010122,1.94770748,272.09661209,570.61309524,571.04807797,570.69611355,732.16641729,699.78768404,19.08849981,0.58214286,0.36772177,0.21236423,0.12649637,3.04628975,162.21247796,5,0,0,0,0,0,19,0,28,0,19,5,1,1,-1,3,0,0,0,-5.591,0,111.008,186.02,0,0.0231274599,387.017,88.066,100,877.424,429.503,-0.901,-6.649,0.414,-1.722,12.892,4.122,17.598,9.067,-5.486,42.306,684.046,0,0,0,5.5,0,0,0,0.7978115,1198.756,0,-9.18,2.82,0,0,-7.55,1.236,1.229,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,4,1
92,M106,"3-[2-(4-methylbenzenesulfonamido)ethyl]-2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-8-yl benzoate",1,A Minireview of Recent Reported Carboxylesterase Fluorescent Probes: Design and Biological Applications,TRAIN,none,7.5,recombinant,Fluorescence,0,1,0,c1cc(C)ccc1S(=O)(=O)NCCN(C(=O)c(c2c34)ccc3)C(=O)c2ccc4OC(=O)c5ccccc5,1,3.2001204665,-10.4241476,4.1999460711,-10.7376032,2.824,1.439,2.767,False,1.235853,1.3702094621,-1.922841,3.728985,-0.216802,0.595779,-0.458537,1.054316,37,25,41,27,2513,0,5,1195,548,202,21909,3,67,30,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,3,24,20553,243,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,62,0,5,0,0,0,0,112,0,36,0,0,0,0,0,0,0,0,0,0,0,20,10,30,187,201,4716,24.54709538,9.72211627,4.68496543,31.93434231,166.46084466,132.24885893,115.83835282,8.48964246,19.67937084,9.68181801,0,0,0,0.70692231,0.43314286,0.27780029,0.17493236,0.10982463,0.06813051,14.81081081,0.55725853,0.3170515,0.17224435,0.09267809,0.04868679,0.02634388,254.91891892,1.61319493,1.50491449,1.61290972,1.08219295,1.10578294,0,1.18331845,17.75885738,26.15612529,16.66801745,14.34445377,11.86105961,9.81079301,101.56194314,2.6807889,323.16526481,568.44444444,0.46089019,61674.33333333,161.78170557,25377,14.12962963,0.95115451,6.44999231,88.64036468,0,0,0,0,0,0,0,0,484.33323003,4.71825714,6.25174307,50.61066472,8.3142123,7.08108108,0.18292683,0.00782756,0.09259259,0.05037313,0.04286738,0.0290404,0.01869548,0.01438969,0.01294839,0.00922872,119.27706846,62.71580173,0.67567568,2.07711693,1.92207792,27.04629108,0.6,0,7.01278132,7.73530149,16.43038967,8.51912894,0,55.50265253,7.30464265,36.70190677,0,66.18483231,72.60645474,87.18627092,119.1488687,1,81,3624.38095238,3.39541511,90.98266159,1.66666667,0.24,1.2,34749.44444444,5.45816325,512.33333333,26.40612529,18.57997164,17.99143219,15.45193433,12.71603099,10.51343213,8.8616336,74.56952301,20.04991972,7.5,0.30527497,5.55555556,3.375,2.65777778,1.59722222,0.95346939,0.74826389,0.66036785,0.43375,1.34E-06,20.61856554,12.9991117,10.33466109,7.59960334,5.25817328,3.79351891,484.33323003,3426.46130952,3689.43792724,3427.06835256,5149.70198355,5048.3568656,33.85221922,0.59475547,0.35667071,0.18787198,0.10371816,4.61498359,371.68517248,514.119857424,37,396.856,109.85,3.94192,213.0796608721,134.099674812,9,100.824,37.3,1.3848,52.7521010861,438.085817644,30,315.696,103.78,2.42832,168.6684317326,0.306103666,0.3193705337,0.3,0.3594141453,0.5702708045,9,6,9,6,50,0,1,69,36,40,315,1,9,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,375,43,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,14,10,88,5.98441558,2.42110001,1.37237831,0,39.09537524,44.46912766,44.54818224,0,3.36640502,0,0,0,0,0.74335938,0.47828116,0.33110064,0.21605325,0.15006945,0.10420364,4,0.52691258,0.28760162,0.15192527,0.08506164,0.04839415,0.02752688,19.55555556,3.08504174,3.08439309,3.18089895,2.57703814,2.64885458,0,2.22836211,4.30453045,6.69023444,3.64210703,2.59263896,1.80083346,1.25044362,10.28069206,0.66666667,0,138,0.39680808,1273,19.15,176,4,0.86280485,1.60987429,11.56168511,0,0,0,0,0,0,0,0,131.47909017,2.54574074,3.20092593,2.9382716,2.7080128,2.44444444,0.16666667,0,0.08080808,0.04861111,0.03822222,0.0625,0,0,0,0,26.98188325,11.17148148,0.66666667,1.87614254,1.74193548,5.66296048,1,15.34720967,0,0,5.01084028,8.51912894,0,15.67100335,0,0,0,26.68147659,17.78765106,3.36640502,39.09537524,0.66666667,20,69,1.5849625,14.8,1,0,1,817,1.65868925,120,6.69023444,4.30453045,3.64210703,2.59263896,1.80083346,1.25044362,1.79175947,13.1425,3.9913771,1.5,0,0.88888889,0.4375,0.19111111,0.125,0,0,0,0,0.05892557,4.74221323,2.58841455,1.67117797,1.02073964,0.58072983,0.3303225,131.47909017,63.25,63.2665572,60.84480992,79.13965087,76.48416565,8.85959585,0.55608466,0.30345765,0.13941963,0.06611223,2.04791404,39.86393557,29,19,32,21,1297,0,4,737,338,160,10610,2,54,25,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,3,18,10090,194,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,43,0,5,0,0,0,0,68,0,24,0,0,0,0,0,0,0,0,0,0,0,15,8,24,115,129,2316,19.2849763,7.089266,3.31972384,31.93434231,127.36546942,87.77973128,112.00627048,0,16.31296581,9.68181801,0,0,0,0.71582014,0.43101659,0.2765447,0.17311069,0.10756253,0.0666568,11.65517241,0.56422521,0.32655195,0.17916887,0.09703707,0.05112081,0.02792622,159.72413793,1.88222534,1.69523119,1.88201323,1.30865715,1.30500984,0,1.36312766,13.79253088,20.75878407,13.27414544,11.42530546,9.35794009,7.73218935,80.94082384,1.52913199,154.31836285,444.44444444,0.51411199,30525.33333333,115.89434177,10065,11.12962963,0.97965586,4.7143561,63.67067885,0,0,0,0,0,0,0,0,385.0805973,4.66836021,5.83417886,24.93697979,6.62396009,5.7044335,0.203125,0.00890521,0.10185185,0.05671296,0.04888889,0.03271199,0.02219882,0.01592433,0.01443949,0.00935345,94.6626129,53.02215224,0.65517241,2.04103004,1.86096257,20.69018341,0.5,15.34720967,7.01278132,7.73530149,21.44122995,0,0,31.34200671,7.30464265,36.70190677,0,39.50335572,54.81880367,83.81986589,80.05349345,0.875,64,1804.80952381,2.84485891,69.32048785,2,0.31578947,1.26315789,17315.11111111,4.97264357,384.33333333,21.00878407,14.61364515,14.59756018,12.53278602,10.21291148,8.43482847,7.06987413,57.34389081,16.86545227,6.5,0.22263034,4.88888889,3.0625,2.34666667,1.24305556,0.68816327,0.46180556,0.41874528,0.27125,3.215E-05,16.36253121,10.44966246,8.60010578,6.40444675,4.44751009,3.23944153,385.0805973,1653.30059524,1842.26985768,1653.47976796,2381.81992146,2396.32204348,27.35764105,0.60332512,0.3647796,0.1900983,0.10601418,3.89661036,266.4732773,8,0,0,0,0,0,25,1,37,0,25,7,1,2,-2,1,1,1,0.0119234,-7.131,0,189.65,136.545,0,0.0004320657,510.764,139.003,75.802,157.56,68.602,-2.037,-7.833,0.381,-2.543,17.75,3.84,26.551,16.273,-6.532,54.921,838.685,0,0,1.725,10,0,0,1,0.7611513,1516.551,0,-8.269,2.824,0,0,-6.4,1.24,1.234,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,6,1
93,M111,Indomethacin_ketone,0,Investigation of the chiral recognition ability of human carboxylesterase 1 using indomethacin esters,EXT_B,none,none,unknown,unknown,1,1,0,COC[C@H](C)OC(=O)Cc1c(C)n(c(c12)ccc(c2)OC)C(=O)c3ccc(Cl)cc3,1,4.9651083573,-6.71622944,4.236651508,-8.16714191,2.716,1.41,2.62,False,1.233029,1.3531053802,-1.134861,3.649601,-0.379461,0.601828,-0.506929,1.108757,30,15,32,16,1548,1,3,689,333,154,10135,2,49,20,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,10188,182,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,25,0,0,0,53,0,0,65,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,17,113,142,2469,22.19752664,9.54428141,4.82113084,60.69239627,222.23127236,62.25677872,58.17826067,18.02992409,8.01972435,9.88253262,10.55059766,0,0,0.72787114,0.44843045,0.28588553,0.17732988,0.11072195,0.06730629,11.1,0.60517881,0.30928888,0.16585622,0.08572078,0.04445546,0.02280057,164.6,2.23588044,2.2235137,2.23571762,1.54535186,1.63423823,0,1.71157292,14.34977431,21.83613434,12.86484883,10.63979309,8.96847832,6.99985447,72.45664311,1.65333333,114.57755605,433.60493827,0.48837997,27310.88888889,119.56098624,10321,9.97530864,0.92786663,7.06198136,66.15114263,0,0,0,0,0,0,0,0,449.84148673,2.05235018,6.26487259,31.44,6.46351387,5.67586207,0.203125,0.00919201,0.07901235,0.06476757,0.04337868,0.03213542,0.01986197,0.01556485,0.01290449,0.00843762,94.0677313,37.81785661,0.5,1.97404232,1.8,20.40250134,0.66666667,27.57020571,0,0,0,17.29597234,0,29.24122135,0,0,0,29.08424736,87.1455632,106.01233036,153.49194641,0.875,65.83333333,2043.93103448,2.9110805,69.54965867,1.5,0.13333333,1.13333333,16901.9382716,3.85562256,417.11111111,22.33613434,14.63844944,13.27309712,10.92846823,9.13514499,7.21393065,5.1590553,57.25208002,18.91851339,6.5,0.20222426,3.55555556,3.17361111,2.12555556,1.5425,0.91365079,0.66928855,0.47746599,0.26156636,3.712E-05,18.15536418,9.89724408,7.46352998,5.14324689,3.60089221,2.37125911,449.84148673,1895.06477591,1909.08341102,1895.12631893,2825.45530898,2664.55496762,27.9672686,0.57742063,0.34077566,0.18627159,0.10338062,3.91926083,268.27617413,429.134300548,30,338.864,66.76,4.42082,179.84071891,365.102341052,25,277.704,68.53,3.92732,148.9480937456,111.060254528,7,81.152,29.46,0.0136,39.233497111,3.2874257546,3.4220228707,3.5714285714,2.3262050238,288.7735294118,25,15,27,16,898,0,3,476,228,132,5956,2,42,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,5974,158,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,17,78,92,1424,17.37113356,6.80958167,3.22168442,27.84881523,148.95353725,62.25677872,68.996029,9.01496204,8.01972435,9.88253262,10.55059766,0,0,0.72549855,0.44140454,0.28266602,0.17212484,0.10485523,0.06721141,9.12,0.58006497,0.29624083,0.15644743,0.08332321,0.04209579,0.02263084,113.92,2.38910921,2.37063484,2.3990185,1.7994221,1.88510253,0,1.75702893,11.91792266,18.13746372,11.02397486,9.12261642,7.65443158,6.51950645,54.6811283,1.344,73.85651092,371.60493827,0.50493649,17583,94.14260462,5036,8.97530864,0.8887225,4.73160611,51.15396935,0,0,0,0,0,0,0,0,345.52297688,2.62137796,5.9872034,20.784,5.36904709,4.74666667,0.2037037,0.01531914,0.07977208,0.06365741,0.0498916,0.03491192,0.02101846,0.01649244,0.01281397,0.00735577,78.03036829,33.98788475,0.6,1.9916788,1.80722892,17.22444751,0.66666667,24.36217171,0,0,5.01084028,17.29597234,0,29.24122135,0,0,0,29.08424736,76.53450833,69.39951416,94.59450133,1,54.83333333,1104.85057471,2.64888407,57.60863581,1.5,0.13333333,1.13333333,10417.82716049,2.86661055,368.11111111,18.63746372,12.20659779,11.43222315,9.41129155,7.82109825,6.73358263,5.1590553,47.78184675,15.27945551,5.5,0.10723396,3.11111111,2.67361111,2.04555556,1.43138889,0.73564626,0.4782809,0.26909329,0.095625,0.00018187,14.50162415,7.99850248,6.10144991,4.41613001,3.07299285,2.19519195,345.52297688,1048.53221289,1059.63519902,1042.4997506,1413.60273475,1348.88021135,23.65147533,0.58690476,0.34454617,0.19140354,0.11864574,3.48143782,214.03379263,6,0,5,0,16,1,0,31,20,20,73,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,118,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,8,6,32,5.92207792,3.12524415,5.26430014,32.84358103,73.27773511,15.87252925,14.55112191,0,0,0,0,0,0,0.83192731,0.55401112,0.4365044,0.28867513,0.28867513,0,3.33333333,0.68998649,0.38814417,0.26087263,0.13595631,0.12060113,0,10.66666667,3.01169128,3.00903104,3.01040929,1.63835621,1.77264118,14,2.62721485,2.77005561,4.99156383,2.18252198,0.8660254,0.57735027,0,6.43393179,0.66666667,-5.06759975,76,0.47222222,257,9,58,2,1.16443252,3.08465656,6.1106705,1.45914792,0,0,0,0,0,0,0,136.5449673,1.65740741,2.42736111,2,2.36643191,2.13333333,0.3,0,0.08888889,0.08333333,0,0,0,0,0,0,18.40479071,6.9612037,0,1.51308575,1.38461538,2.48490665,0,25.41281087,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,36.61281619,58.89744508,1,14,32,1.45914792,7.36666667,0,0,0,262,2.05210839,42,4.99156383,2.77005561,2.18252198,0.8660254,0.57735027,0,0,6.70833333,3.50809781,1.5,0,0.44444444,0.25,0,0,0,0,0,0,0.28867513,4.13991894,1.94072087,1.30436317,0.40786893,0.24120227,0,136.5449673,27.75,27.7755884,27.76232546,52.30673317,48.20280146,5.69942331,0.50277778,0.20165945,0.07792208,0,1.57682133,16.00402782,6,0,0,0,0,0,15,4,30,0,15,7,1,0,0,3,0,0,0,-5.646,0,71.654,366.773,0,0.0922286611,217.062,77.07,100,2072.069,2679.642,-0.424,-5.753,0.179,-1.403,13.117,4.352,18.921,9.252,-5.265,44.51,726.999,0,0,71.51,7.45,0,0,0,0.8030934,1326.486,0,-8.106,2.716,1,1,-6.81,1.207,1.182,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,3,4
94,M112,Indomethacin_alkine,0,Investigation of the chiral recognition ability of human carboxylesterase 1 using indomethacin esters,EXT_B,none,none,unknown,unknown,1,1,0,C#C[C@@H](C)OC(=O)Cc1c(C)n(c(c12)ccc(c2)OC)C(=O)c3ccc(Cl)cc3,1,5.1440000972,-7.57048798,10.7323850565,-8.41289234,2.714,1.409,2.62,False,1.231513,1.3642268616,-1.265813,3.626276,-0.372554,0.613881,-0.514126,1.128007,29,15,31,16,1354,1,3,627,303,150,9104,2,48,20,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,9156,178,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,17,106,120,2214,20.82833372,8.63275954,4.25721449,39.63308842,208.50415232,62.25677872,48.63797905,18.02992409,8.01972435,9.88253262,10.55059766,14.22425993,0,0.72858716,0.44676691,0.28373686,0.17890241,0.10790499,0.06762463,10.44827586,0.59025377,0.30223944,0.15923787,0.08393513,0.04226533,0.02260785,152.68965517,2.28701582,2.27352183,2.28693583,1.63574152,1.72313245,0,1.73165053,13.84977431,21.12902755,12.48442199,10.5552421,8.52449458,6.96533668,68.81261101,1.63614744,104.85523761,417.60493827,0.4986082,25480.77777778,114.65144023,8884,9.97530864,0.90671832,6.20020678,63.00781581,0,14.22425993,0,0,0,0,0,0,405.51477723,2.12559092,6.21601814,28.85136742,6.18953511,5.45320197,0.20967742,0.00933847,0.08080808,0.06351273,0.04522459,0.03163712,0.02076479,0.01593544,0.01293642,0.00877315,89.86062452,36.46130622,0.51724138,1.97315326,1.79381443,19.70935416,0.66666667,9.01496204,8.0316578,0,0,17.29597234,0,38.2561834,0,0,20.12429332,43.3085073,87.1455632,93.82542587,102.7364719,1,62.83333333,1810.11494253,2.87233241,67.31414696,1.5,0.13333333,1.13333333,15478.27160494,3.53352146,417.11111111,21.62902755,14.13844944,12.89267028,10.84391724,8.69116125,7.17941285,5.1590553,55.46410049,18.45341071,6.5,0.17743087,3.55555556,3.04861111,2.12555556,1.48694444,0.91365079,0.66928855,0.45277463,0.236875,5.25E-05,17.11735938,9.36942263,7.00646616,4.95217245,3.33896083,2.32860897,419.73903716,1677.99159664,1691.32535044,1677.96155084,2397.66900028,2272.32338624,27.07691095,0.58238916,0.34695309,0.18228647,0.10540923,3.81843105,257.99456491,409.1080858,29,327.368,57.53,4.40762,173.7263990723,365.102341052,25,277.536,68.53,3.92732,148.9480937456,91.03403978,6,69.504,20.23,0.0004,33.1191772734,4.0106134138,3.9930939227,4.1666666667,3.3875432526,9818.3000000011,25,15,27,16,898,0,3,476,228,132,5956,2,42,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,5974,158,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,17,78,92,1424,17.37113356,6.80958167,3.22168442,27.84881523,148.95353725,62.25677872,68.996029,9.01496204,8.01972435,9.88253262,10.55059766,0,0,0.72549855,0.44140454,0.28266602,0.17212484,0.10485523,0.06721141,9.12,0.58006497,0.29624083,0.15644743,0.08332321,0.04209579,0.02263084,113.92,2.38910921,2.37063484,2.3990185,1.7994221,1.88510253,0,1.75702893,11.91792266,18.13746372,11.02397486,9.12261642,7.65443158,6.51950645,54.6811283,1.344,73.85651092,371.60493827,0.50493649,17583,94.14260462,5036,8.97530864,0.8887225,4.73160611,51.15396935,0,0,0,0,0,0,0,0,345.52297688,2.62137796,5.9872034,20.784,5.36904709,4.74666667,0.2037037,0.01531914,0.07977208,0.06365741,0.0498916,0.03491192,0.02101846,0.01649244,0.01281397,0.00735577,78.03036829,33.98788475,0.6,1.9916788,1.80722892,17.22444751,0.66666667,24.36217171,0,0,5.01084028,17.29597234,0,29.24122135,0,0,0,29.08424736,76.53450833,69.39951416,94.59450133,1,54.83333333,1104.85057471,2.64888407,57.60863581,1.5,0.13333333,1.13333333,10417.82716049,2.86661055,368.11111111,18.63746372,12.20659779,11.43222315,9.41129155,7.82109825,6.73358263,5.1590553,47.78184675,15.27945551,5.5,0.10723396,3.11111111,2.67361111,2.04555556,1.43138889,0.73564626,0.4782809,0.26909329,0.095625,0.00018187,14.50162415,7.99850248,6.10144991,4.41613001,3.07299285,2.19519195,345.52297688,1048.53221289,1059.63519902,1042.4997506,1413.60273475,1348.88021135,23.65147533,0.58690476,0.34454617,0.19140354,0.11864574,3.48143782,214.03379263,5,0,4,0,11,1,0,19,13,16,36,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,68,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,5,4,18,4.51948052,1.80361336,3.51948052,11.78427319,59.55061507,15.87252925,5.01084028,0,0,0,0,14.22425993,0,0.85689141,0.5675139,0.45052379,0.40824829,0,0,2.6,0.62038283,0.35322486,0.21066003,0.12060113,0,0,7.2,3.11252559,3.11141586,3.11199094,2.33399266,2.43416432,11,2.53953886,2.27005561,4.28445705,1.80209514,0.81649658,0,0,4.05004532,0.48,-3.48876047,60,0.48611111,172,6.66666667,28,2,1.05967457,1.63027909,4.23754374,1.37095059,14.22425993,0,0,0,0,0,0,92.21825779,1.9212963,2.125,1.36,1.94935887,1.8,0.375,0,0.11111111,0,0,0,0,0,0,0,14.19768393,5.59259259,0,1.43096908,1.30434783,1.79175947,0,15.87252925,8.0316578,0,5.01084028,0,0,0,0,0,20.12429332,14.22425993,10.61105488,24.4259117,8.14197057,0.5,11,18,0.97095059,5.66666667,0,0,0,174,1.54200312,42,4.28445705,2.27005561,1.80209514,0.81649658,0,0,0,5.22222222,2.80360216,1.5,0,0.44444444,0,0,0,0,0,0,0,0.40824829,3.10191413,1.41289943,0.84264014,0.24120227,0,0,106.44251773,14.45833333,14.46360153,14.46087093,19.51413134,18.66920422,4.30149493,0.51666667,0.2,0,0,1.40069318,11.50535617,5,0,0,0,0,0,15,4,29,0,15,6,1,0,0,3,0,1,0.0060195,-6.15,0,81.639,274.622,0,0.0197287969,247.683,70.621,100,1666.163,2116.873,-0.419,-5.521,0.594,-1.576,12.677,4.7,18.249,8.682,-5.742,41.99,675.447,0,0,71.503,5.75,0,0,0.5,0.8264639,1240.152,0,-8.641,2.714,1,1,-7.543,1.194,1.176,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,1,4
95,M113,Indomethacine_Chlorine,0,Investigation of the chiral recognition ability of human carboxylesterase 1 using indomethacin esters,EXT_B,none,none,unknown,unknown,1,1,0,c1ccccc1[C@H](CCl)OC(=O)Cc2c(C)n(c(c23)ccc(c3)OC)C(=O)c4ccc(Cl)cc4,1,7.7194661085,-8.69729137,9.8555812107,-9.19617558,2.787,1.448,2.781,False,1.233628,1.3552886335,-1.251644,3.60465,-0.385415,0.599495,-0.463203,1.062698,34,21,37,22,2236,1,4,878,412,178,15464,3,57,24,12,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,1,21,14906,212,0,0,0,14,0,0,0,0,0,0,0,14,0,0,0,17,0,0,0,67,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,140,156,3498,24.18522797,10.5416994,5.1124894,36.98061528,242.113946,106.72590638,48.63797905,18.02992409,11.94777794,9.88253262,10.55059766,0,0,0.7129974,0.4438447,0.27956577,0.17745878,0.11037672,0.07103543,12.11764706,0.59611061,0.31416521,0.16461166,0.08837664,0.04593604,0.0246655,205.76470588,1.86247934,1.84723887,1.86253965,1.3069855,1.37692589,0,1.43730097,16.42225395,24.24191173,14.53742003,12.59957316,10.4857882,8.7373575,77.35987898,1.77854671,212.25993511,457.20987654,0.44256062,37488.69135802,143.67590881,15937,10.45061728,0.94249564,7.49862951,78.32170264,0,0,0,0,0,0,0,0,484.86927901,2.09868994,6.41010807,37.16262976,7.11203945,6.23529412,0.17567568,0.00801358,0.07692308,0.05677388,0.04279762,0.02925439,0.01835514,0.01543438,0.01133852,0.00799437,109.18458969,40.65755576,0.61764706,2.04200552,1.88888889,24.27370235,0.75,18.02992409,2.37340076,0,0,17.29597234,0,29.24122135,0,0,29.6391218,73.55337502,80.46256192,85.6834553,148.59024643,1,73.16666667,2890.02873563,3.04163998,81.38354619,1.33333333,0.0952381,1.0952381,23418.87654321,4.74470307,469.66666667,25.24191173,17.06448248,15.14979246,13.15043699,10.90245486,9.2115437,6.95081477,66.73156824,18.82779083,6.5,0.2965024,4,3.23611111,2.39666667,1.6675,0.95446712,0.7717191,0.54424918,0.34375772,5.36E-06,20.26776066,11.62411285,8.55980656,6.27474138,4.36392338,3.0338569,484.86927901,2689.28641457,2719.62005412,2688.94810139,3866.9903643,3671.03739876,31.13385833,0.57839636,0.35135679,0.19385659,0.1112869,4.30253445,325.54117661,495.100413576,34,386.312,57.53,6.36602,207.3576498846,365.102341052,25,277.52,68.53,3.92732,148.9480937456,177.026367556,11,128.032,20.23,1.9588,66.7504280857,2.0624178539,2.1675831042,2.2727272727,3.3875432526,2.0049622218,25,15,27,16,898,0,3,476,228,132,5956,2,42,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,5974,158,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,17,78,92,1424,17.37113356,6.80958167,3.22168442,27.84881523,148.95353725,62.25677872,68.996029,9.01496204,8.01972435,9.88253262,10.55059766,0,0,0.72549855,0.44140454,0.28266602,0.17212484,0.10485523,0.06721141,9.12,0.58006497,0.29624083,0.15644743,0.08332321,0.04209579,0.02263084,113.92,2.38910921,2.37063484,2.3990185,1.7994221,1.88510253,0,1.75702893,11.91792266,18.13746372,11.02397486,9.12261642,7.65443158,6.51950645,54.6811283,1.344,73.85651092,371.60493827,0.50493649,17583,94.14260462,5036,8.97530864,0.8887225,4.73160611,51.15396935,0,0,0,0,0,0,0,0,345.52297688,2.62137796,5.9872034,20.784,5.36904709,4.74666667,0.2037037,0.01531914,0.07977208,0.06365741,0.0498916,0.03491192,0.02101846,0.01649244,0.01281397,0.00735577,78.03036829,33.98788475,0.6,1.9916788,1.80722892,17.22444751,0.66666667,24.36217171,0,0,5.01084028,17.29597234,0,29.24122135,0,0,0,29.08424736,76.53450833,69.39951416,94.59450133,1,54.83333333,1104.85057471,2.64888407,57.60863581,1.5,0.13333333,1.13333333,10417.82716049,2.86661055,368.11111111,18.63746372,12.20659779,11.43222315,9.41129155,7.82109825,6.73358263,5.1590553,47.78184675,15.27945551,5.5,0.10723396,3.11111111,2.67361111,2.04555556,1.43138889,0.73564626,0.4782809,0.26909329,0.095625,0.00018187,14.50162415,7.99850248,6.10144991,4.41613001,3.07299285,2.19519195,345.52297688,1048.53221289,1059.63519902,1042.4997506,1413.60273475,1348.88021135,23.65147533,0.58690476,0.34454617,0.19140354,0.11864574,3.48143782,214.03379263,10,6,10,6,72,1,1,90,47,44,432,1,11,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,504,48,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,6,17,16,121,7.57315661,3.59063411,1.9884597,9.13180004,93.16040875,60.34165691,5.01084028,0,3.92805359,0,0,0,0,0.73973412,0.48425353,0.31530186,0.22132274,0.14546684,0.10122216,4.7,0.62523154,0.36675896,0.19911595,0.11591576,0.0673178,0.03851152,24.2,2.92262755,2.835495,2.92539704,2.57146213,2.58478498,0,2.23953881,4.84253526,7.39734123,3.78362227,3.09851832,2.03653572,1.41711029,12.83278361,0.76,0,99.60493827,0.38786135,987.22222222,22.38333333,263,2.47530864,1.10027689,2.71924345,13.75973684,0,0,0,0,0,0,0,0,171.57275957,1.85845679,3.19731481,3.76,3,2.68888889,0.15,0,0.09259259,0.03977273,0.02730159,0.03819444,0.04,0,0,0,33.5216491,9.04542706,0.6,1.88817502,1.76470588,6.35610766,1,15.87252925,0,0,5.01084028,0,0,0,0,0,29.6391218,44.46912766,3.92805359,16.28394114,56.36914586,1,21.33333333,98.83333333,1.84643934,16.84761905,1,0,1,798.27160494,1.96364217,94.55555556,7.89734123,5.19608865,3.98774642,3.42049359,2.20320239,1.53496142,1.79175947,14.8475,4.44271917,1.5,0,1.11111111,0.4375,0.19111111,0.15277778,0.04,0,0,0,0.04166667,6.25231541,3.66758964,2.38939143,1.62282064,0.94244922,0.53916129,171.57275957,92.375,96.10462873,92.26088448,108.5157519,107.81633529,10.02804405,0.54380952,0.32242965,0.15094653,0.07014896,2.17008201,46.63674099,5,0,0,0,0,0,21,5,34,0,21,6,1,1,0,1,1,1,0,-8.206,0,66.22,191.38,0,0.0056153289,359.564,67.768,100,2333.116,6703.461,-0.135,-6.248,0.957,-0.897,15.369,6.254,21.024,8.81,-7.049,50.383,751.2,0,0,134.037,5.75,0,0,0,0.8145508,1423.191,0,-7.033,2.787,1,1,-7.813,1.26,1.26,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,2,4
96,141447875,"Methyl (4S)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate",0,Bioluminescent Sensor Reveals that Carboxylesterase 1A is a Novel Endoplasmic Reticulum-Derived Serologic Indicator for Hepatocyte Injury,TRAIN,none,100,recombinant,bioluminescence,0,1,0,c1cc(N(C)C)cc(c12)sc(n2)C3=N[C@H](CS3)C(=O)OC,1,3.1659467778,-6.88261127,3.7307373266,-6.95389414,2.74,1.399,2.362,False,1.234676,1.3505693429,-1.0592,3.517979,-0.390376,0.5836,-0.4873,1.0709,21,14,23,15,536,1,3,410,194,112,4243,2,31,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,14,4209,133,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,38,0,21,0,0,0,0,2,0,20,0,0,0,0,0,0,0,0,0,0,3,12,6,16,68,68,982,14.51870379,5.76048561,2.8186936,44.68234749,163.42956148,26.68147659,46.03136659,9.01496204,9.36766677,5.09459787,7.99977638,0,0,0.71346491,0.43824864,0.2814405,0.18098461,0.10995351,0.06914186,9.23809524,0.64876833,0.35876739,0.20875886,0.12282594,0.07356962,0.04160967,93.52380952,2.35897653,2.08379989,2.35873101,1.62969166,1.63208748,0,1.5329252,10.0797187,14.98276318,9.28753662,7.9633228,6.15739673,4.7016468,29.99665286,1.51020408,57.85794269,286.88888889,0.49812402,10225,70.7958153,3591,6.2037037,1.07630216,3.98260878,41.18963387,0,0,0,0,0,0,0,0,312.30175522,1.9504582,4.51754838,16.93424036,5.43358165,4.67619048,0.2173913,0.01435262,0.08754209,0.03965054,0.05030864,0.02699495,0.01944444,0.01877392,0.01105049,0.01261504,72.3552554,18.13590318,0.66666667,2.04537684,1.88059701,15.02722293,0.66666667,9.01496204,15.22647464,0,0,9.08077751,0,25.03867013,8.23624965,0,42.26868952,0,50.67476116,88.73628678,64.0248838,1,45.5,732.22068966,2.7247198,45.7009657,1.5,0.14285714,1.14285714,6662.22222222,3.35893009,275.33333333,15.68986997,10.94209113,10.48062898,9.51186304,7.91747804,6.28512631,4.97673374,38.61379428,11.56567708,5,0.0861157,2.88888889,1.22916667,1.35833333,0.59388889,0.38888889,0.30038265,0.15470679,0.13876543,0.00054561,13.62413497,8.25164986,6.8890423,5.40434133,4.11989887,2.82945752,312.30175522,650.33928571,727.69250674,650.43137879,969.61977527,955.37652211,20.74059554,0.59024943,0.34940878,0.1717092,0.09046779,3.31515147,161.83758601,321.06056872,21,242.6,54.79,2.3973,130.5751760608,309.049165036,20,228.784,65.79,2.3089,123.8909224691,48.018389716,3,33.248,20.23,-0.3915,15.0251255383,6.4360584948,6.8811357074,6.6666666667,3.2521008403,-5.8975734355,20,14,22,15,452,1,3,363,171,108,3692,2,29,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,14,3655,128,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,38,0,21,0,0,0,0,2,0,20,0,0,0,0,0,0,0,0,0,0,3,11,6,16,62,54,846,13.56212379,5.17044486,2.60238934,32.495443,139.00364978,26.68147659,66.38941654,0,9.36766677,5.09459787,7.99977638,0,0,0.71378282,0.43371427,0.28581317,0.17755818,0.10949512,0.06919621,8.55,0.63315501,0.35740383,0.20950376,0.12419383,0.07400217,0.04106442,84.6,2.41875382,2.11697567,2.42340547,1.72790678,1.71321583,0,1.547869,9.5417139,14.2756564,9.14602138,7.45744344,5.91273665,4.56694981,29.9464585,1.45,51.4205627,274.88888889,0.51717801,9447.33333333,66.3469697,2954,6.2037037,1.07221148,3.50611066,38.36188354,0,0,0,0,0,0,0,0,287.03202694,2.53842116,3.9272706,14.92,5.1615991,4.45263158,0.22727273,0.01652893,0.08333333,0.04238506,0.05433333,0.02569444,0.02046784,0.0214559,0.01028807,0.01541838,68.58922179,19.65362969,0.7,2.04767251,1.875,14.33407575,0.66666667,15.34720967,15.22647464,0,5.01084028,9.08077751,0,25.03867013,8.23624965,0,42.26868952,0,50.67476116,76.5493823,39.59897209,0.83333333,43.5,621.13103448,2.54643934,43.4047619,1.5,0.14285714,1.14285714,5975.22222222,3.12796495,265.33333333,14.98276318,10.40408633,10.33911374,9.00598368,7.69722573,6.11968743,4.97673374,36.76988325,11.12193447,5,0.0661157,2.66666667,1.22916667,1.35833333,0.51388889,0.38888889,0.30038265,0.12345679,0.13876543,0.0007716,12.66310027,7.86288422,6.70412023,5.21614102,3.99611743,2.71025187,287.03202694,552.23214286,624.09576065,550.7442059,789.80315017,786.9318882,19.78843267,0.59809524,0.34253896,0.16889488,0.09189582,3.21816551,152.2299423,2,0,1,0,0,0,0,2,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,1,1.96103896,0,0,12.18690449,24.4259117,15.87252925,5.01084028,0,0,0,0,0,0,1,1,0,0,0,0,1,0.7236068,0.4472136,0,0,0,0,1,1.15470054,1.15354358,1.15414282,0.67504209,0.71554524,4,1,1,2,0,0,0,0,0.01831257,0,-0.60205999,26,0,5,1,1,1,1.34164079,0,0,0,0,0,0,0,0,0,0,57.49618572,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,7,2,0,1,1,0,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,0,12.18690449,24.4259117,0,5,1,0,1,0,0,0,32,1,5,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1.4472136,0.4472136,0,0,0,0,57.49618572,0.875,0.8757526,0.87536251,1.59725686,1.47655298,0,0,0,0,0,1,1,5,0,0,0,0,0,14,3,21,2,14,2,1,0,0,3,0,0,0,-3.825,0,79.447,318.689,0,0.0390236999,119.031,61.855,100,1747.838,2659.874,-0.156,-5.187,-0.132,-2.372,9.543,2.895,14.568,8.018,-4.543,34.223,602.672,0,0,85.505,6,0,0,0,0.8091731,1012.596,0,-9.206,2.74,1,1,-6.44,1.138,1.15,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3
97,M116,"4-{[(4Z)-1,2-dimethyl-5-oxo-4,5-dihydro-1H-imidazol-4-ylidene]methyl}-2,6-difluorophenyl cyclopropanecarboxylate",1,Rational design of a novel aptamer-based biosensor for a target enzyme via modification of GFP-like fluorogens: Carboxylesterase 2A as a case study,TRAIN,none,15.5,recombinant,LC-UV,0,1,0,O=C1N(C)C(C)=N/C1=C\c(cc2F)cc(F)c2OC(=O)C3CC3,1,5.2611246896,-7.86808729,4.7823957385,-7.79212284,2.71,1.383,2.684,False,1.235419,1.3609582653,-1.703159,3.77757,-0.584253,0.596349,-0.477262,1.073611,23,14,25,14,671,0,3,461,216,124,5595,3,36,19,10,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,14,5457,148,0,0,0,0,0,0,0,4,0,0,0,0,26,0,2,39,0,0,0,0,30,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,14,81,68,1267,15.51645121,5.67742952,3.20267911,34.65271827,113.01890139,31.77607447,57.07219424,8.48964246,11.57668077,17.19202216,0,0,33.94080183,0.72709783,0.43452324,0.28198027,0.18337309,0.11606162,0.0725897,9.39130435,0.54777025,0.28493297,0.1503192,0.07478432,0.03656716,0.01885772,110.17391304,2.03699737,2.03408004,2.03928993,1.36268497,1.45787899,0,1.51895449,10.8630811,16.72325016,10.43326995,8.43516235,6.49945083,4.42797141,64.86865814,1.76559546,74.19632762,430,0.55233703,19130,80.11345599,4883,10.5,0.85479892,3.8301547,46.76563177,0,0,0,0,0,0,0,0,307.71903559,2.66171107,6.00192271,19.24007561,5.79593697,5.00790514,0.24,0.00884298,0.09313725,0.07523148,0.04291188,0.02921456,0.02272109,0.02100694,0.01017994,0.00909091,69.91199129,47.39180831,0.60869565,1.99095685,1.79220779,15.83815315,1,0,5.09459787,17.19202216,0,17.29597234,0,39.83164917,42.15107758,-0.16113606,0,0,52.06754252,102.35586968,31.89144033,1,53,1024.46666667,2.73576128,50.29637585,1,0,1,10320,3.89665042,389,16.72325016,10.8630811,10.43326995,8.43516235,6.49945083,4.42797141,4.49980967,42.25904092,14.45392674,6,0.1061157,3.16666667,2.70833333,1.24444444,0.84722222,0.63619048,0.42013889,0.15269904,0.1,0.00036374,12.59871565,7.12332436,5.56181043,3.44007887,2.04776107,1.1503207,307.71903559,949.01785714,950.55113224,947.74433652,1466.43823401,1361.79799128,22.58384442,0.60626294,0.34574785,0.16891847,0.07888911,3.48401057,181.78473935,320.097248748,23,244.888,58.97,2.5115,130.8023753157,78.041864812,6,71.656,37.3,0.481,35.7840020697,260.063208968,19,193.176,52.9,1.9017,103.3592451926,0.3000880637,0.3709363482,0.3157894737,0.7051039698,0.2529315875,6,3,6,3,14,0,1,30,16,28,93,1,4,5,2,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,132,31,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,3,7,4,28,3.81378299,1.05132962,1.09734178,12.46753603,40.70985284,0,45.10983081,0,0,0,0,0,0,0.76148568,0.46742174,0.32268086,0.2126904,0.16666667,0,2.66666667,0.55783762,0.33881711,0.20156392,0.10631933,0.06173764,0,9.33333333,2.44898763,2.44808009,2.18263941,1.81644472,1.89727636,0,2.12947205,2.80453045,4.5689141,2.58144686,1.27614237,0.66666667,0,6.8581856,0.44444444,0,94,0.46111111,362,9.83333333,45,2.5,1.01645133,0.66825717,5.77298145,0,0,0,0,0,0,0,0,98.28721968,2.2962963,2.76157407,1.55555556,2.03306009,1.86666667,0.25,0,0.1,0.11111111,0,0,0,0,0,0,17.98188325,9.62962963,0.5,1.81712059,1.63636364,3.58351894,1,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,0,11.66998488,41.50740399,0,0.5,14,25,0.91829583,8.33333333,1,0,1,304,1.5205176,72,4.5689141,2.80453045,2.58144686,1.27614237,0.66666667,0,1.09861229,7.69444444,2.6771324,1.5,0,0.5,0.44444444,0,0,0,0,0,0,0.16666667,3.34702572,2.03290266,1.61251136,0.63791599,0.24695058,0,98.28721968,23.875,23.8847838,27.25772193,33.26433915,31.69518879,5.38207906,0.58412698,0.24230769,0.07597341,0,1.7401134,20.81669148,18,11,19,11,324,0,2,267,131,94,2444,2,28,14,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,2548,111,0,0,0,0,0,0,0,4,0,0,0,0,26,0,2,20,0,0,0,0,20,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,11,50,38,612,12.40615679,4.31918885,2.18575676,22.18518224,72.30904855,31.77607447,52.67846333,0,11.57668077,17.19202216,0,0,33.94080183,0.74706829,0.44193445,0.28850414,0.19406872,0.11723249,0.0741873,7.27777778,0.54099271,0.26996774,0.13878292,0.07316745,0.03657752,0.01975547,68,2.5846622,2.58016062,2.5893952,1.90937533,2.03291228,0,1.90591169,8.39675461,13.44722928,8.07811602,6.98647394,4.9237646,3.3384284,48.93476492,1.05555556,22.90815711,350,0.58951762,10340,56.60674603,1892,9,0.80990321,2.97691856,32.86037547,0,0,0,0,0,0,0,0,241.65827335,2.74874811,5.11407029,10.44444444,4.55324348,4,0.26315789,0,0.1031746,0.08085317,0.0447076,0.03473958,0.02444711,0.02494331,0.01349434,0,54.29753574,37.63957368,0.61111111,1.900857,1.6875,11.56148703,1,15.34720967,10.49312985,11.79349018,5.01084028,8.21519483,0,15.67100335,42.15107758,-0.16113606,0,0,40.39755764,60.84846569,31.89144033,0.8,42,487.8,2.22439445,37.60634921,1,0,1,5418,3.14796997,309,13.44722928,8.39675461,8.07811602,6.98647394,4.9237646,3.3384284,3.40119738,31.88227214,12.08674101,5,0,2.88888889,2.26388889,0.84944444,0.55583333,0.41560091,0.37414966,0.12144904,0,0.00308642,9.73786883,5.12938701,3.88592173,2.63402816,1.536256,0.88899599,241.65827335,451.18452381,452.14569278,450.10566306,646.10514319,599.68469492,17.79203578,0.60846561,0.36696852,0.16787359,0.07838786,2.8846813,126.17289462,5,0,0,0,0,3,11,1,23,3,14,4,2,0,0,3,0,0,0,-3.093,0,87.045,333.375,0,0.3104912165,103.334,76.438,100,1480.646,2015.627,-0.369,-5.079,-0.482,-2.376,8.391,2.313,14.526,8.501,-3.638,32.826,601.487,0,77.733,77.733,7,0,0,0,0.8112648,1013.527,0,-7.493,2.71,0,0,-5.628,1.156,1.174,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,1
98,M117,"4-{[(4Z)-1,2-dimethyl-5-oxo-4,5-dihydro-1H-imidazol-4-ylidene]methyl}-2,6-difluorophenyl 2,2-dimethylpropanoate",1,Rational design of a novel aptamer-based biosensor for a target enzyme via modification of GFP-like fluorogens: Carboxylesterase 2A as a case study,TRAIN,none,40,recombinant,LC-UV,0,1,0,CC(C)(C)C(=O)Oc1c(F)cc(cc1F)/C=C2\N=C(C)N(C2=O)C,1,3.3688371881,-8.11493587,6.1539347575,-8.37568378,2.835,1.42,2.721,False,1.235969,1.3678040247,-1.659608,3.775678,-0.572125,0.559978,-0.477454,1.037432,24,11,25,11,728,0,2,460,228,126,5554,2,38,18,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,5760,147,0,0,0,0,0,0,0,4,0,0,0,0,26,0,2,39,0,0,0,0,30,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,11,88,66,1420,17.96917787,6.25802201,3.76848983,54.01834687,145.58678366,27.79756318,57.07219424,8.48964246,11.57668077,17.19202216,0,0,33.94080183,0.7596536,0.44007705,0.29962182,0.19037516,0.1145371,0.07281929,9.5,0.58779799,0.29072611,0.17120944,0.07440322,0.03535706,0.01891169,118.33333333,2.54629575,2.54275456,2.54897813,1.69540831,1.81362697,0,1.90837824,11.00192632,18.23168633,11.38562911,8.75725737,6.07046646,4.44197657,87.93145981,1.79166667,41.52077222,432,0.66776849,19047,85.11515152,5604,10.5,0.87217832,4.68547961,49.55019912,0,0,0,0,0,0,0,0,355.67403517,2.69541478,6.10627834,20.55555556,5.95514636,5.14492754,0.32,0.01298701,0.10526316,0.06944444,0.05098148,0.0396595,0.01872732,0.02476109,0.01222019,0.01372428,70.74506261,48.4673675,0.45833333,1.84808051,1.62711864,14.73954086,1,0,5.09459787,17.19202216,0,17.29597234,0,39.83164917,42.15107758,-0.16113606,0,31.83316463,40.39755764,130.14768952,31.89144033,1,55,1171,2.72125184,52.58002553,1,0,1,10902,4.06903942,389,18.23168633,11.00192632,11.38562911,8.75725737,6.07046646,4.44197657,3.40119738,43.84193537,18.38712041,8,0.18181818,4,2.63888889,1.52944444,1.22944444,0.59927438,0.51998299,0.19552312,0.16469136,0.00063001,14.10715182,7.26815265,6.50595862,3.42254831,1.87392406,1.15361315,355.67403517,1072.68452381,1074.32981182,1071.37091117,1652.29363023,1536.395681,23.3131314,0.61780754,0.35146622,0.15291413,0.07878434,3.35561855,188.07722363,336.128548876,24,261.072,58.97,3.1476,138.1731485837,94.07316494,7,87.88,37.3,1.1171,43.1547753377,260.063208968,19,193.088,52.9,1.9017,103.3592451926,0.361731924,0.4551292675,0.3684210526,0.7051039698,0.5874217805,7,0,6,0,28,0,0,29,19,30,90,0,6,4,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,156,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,8,6,42,6.63636364,1.62439688,2.34604106,31.83316463,73.27773511,-3.97851129,45.10983081,0,0,0,0,0,0,0.8681929,0.49056261,0.39119177,0.28867513,0,0,2.71428571,0.69363741,0.36295516,0.28390584,0.10693274,0,0,12,3.98715512,3.98590736,3.61727579,3.08278616,3.20239904,27,3.54119697,2.94337567,6.07735027,3.52072594,1.73205081,0,0,14.60871203,0.40816327,-5.62353033,96,0.73148148,349,12.5,69,2.5,1.08886547,1.54001262,7.49141862,1.14883485,0,0,0,0,0,0,0,146.24221926,2.42361111,3.02083333,2,2.13808994,2,0.58333333,0,0.14814815,0,0,0,0,0,0,0,18.81495458,10.54166667,0,1.42616164,1.25373134,2.48490665,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,31.83316463,0,69.29922383,0,0.5,16,42,0.86312057,10,0,0,0,357,1.43459361,72,6.07735027,2.94337567,3.52072594,1.73205081,0,0,0,8.91666667,4.71107852,3.5,0,1.33333333,0,0,0,0,0,0,0,0.28867513,4.85546189,2.17773094,2.55515256,0.64159641,0,0,146.24221926,37,37.0120416,41.13447819,48.55610973,46.62484775,6.3670429,0.63095238,0.28571429,0,0,1.5090866,24.0292221,18,11,19,11,324,0,2,267,131,94,2444,2,28,14,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,2548,111,0,0,0,0,0,0,0,4,0,0,0,0,26,0,2,20,0,0,0,0,20,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,11,50,38,612,12.40615679,4.31918885,2.18575676,22.18518224,72.30904855,31.77607447,52.67846333,0,11.57668077,17.19202216,0,0,33.94080183,0.74706829,0.44193445,0.28850414,0.19406872,0.11723249,0.0741873,7.27777778,0.54099271,0.26996774,0.13878292,0.07316745,0.03657752,0.01975547,68,2.5846622,2.58016062,2.5893952,1.90937533,2.03291228,0,1.90591169,8.39675461,13.44722928,8.07811602,6.98647394,4.9237646,3.3384284,48.93476492,1.05555556,22.90815711,350,0.58951762,10340,56.60674603,1892,9,0.80990321,2.97691856,32.86037547,0,0,0,0,0,0,0,0,241.65827335,2.74874811,5.11407029,10.44444444,4.55324348,4,0.26315789,0,0.1031746,0.08085317,0.0447076,0.03473958,0.02444711,0.02494331,0.01349434,0,54.29753574,37.63957368,0.61111111,1.900857,1.6875,11.56148703,1,15.34720967,10.49312985,11.79349018,5.01084028,8.21519483,0,15.67100335,42.15107758,-0.16113606,0,0,40.39755764,60.84846569,31.89144033,0.8,42,487.8,2.22439445,37.60634921,1,0,1,5418,3.14796997,309,13.44722928,8.39675461,8.07811602,6.98647394,4.9237646,3.3384284,3.40119738,31.88227214,12.08674101,5,0,2.88888889,2.26388889,0.84944444,0.55583333,0.41560091,0.37414966,0.12144904,0,0.00308642,9.73786883,5.12938701,3.88592173,2.63402816,1.536256,0.88899599,241.65827335,451.18452381,452.14569278,450.10566306,646.10514319,599.68469492,17.79203578,0.60846561,0.36696852,0.16787359,0.07838786,2.8846813,126.17289462,5,0,0,0,0,0,11,1,24,0,11,4,0,0,0,3,0,0,0,-3.628,0,85.897,366.273,0,0.1645911195,103.152,72.872,100,1518.221,1778.976,-0.368,-4.935,-0.287,-2.355,9.133,2.713,15.588,8.535,-3.955,35.512,621.007,0,65.684,65.684,7,0,0,0,0.8201038,1080.687,0,-8.07,2.835,0,0,-6.302,1.206,1.234,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,2,0
99,M118,"4-{[(4Z)-1,2-dimethyl-5-oxo-4,5-dihydro-1H-imidazol-4-ylidene]methyl}-2,6-difluorophenyl benzoate",1,Rational design of a novel aptamer-based biosensor for a target enzyme via modification of GFP-like fluorogens: Carboxylesterase 2A as a case study,TRAIN,none,15,recombinant,LC-UV,0,1,0,O=C1N(C)C(C)=N/C1=C\c(cc2F)cc(F)c2OC(=O)c3ccccc3,1,5.4140841331,-8.88527966,4.4805393649,-9.0855484,2.799,1.423,2.724,False,1.235948,1.3704276194,-1.686942,3.774336,-0.586191,0.590037,-0.46599,1.056027,26,17,28,17,920,0,3,593,280,136,7897,3,41,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,7710,160,0,0,0,0,0,0,0,4,0,0,0,0,26,0,2,39,0,0,0,0,30,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,17,104,92,1812,17.6602626,6.99144054,3.61389921,22.18518224,111.4044238,76.24520212,56.51054567,8.48964246,14.94308579,17.19202216,0,0,33.94080183,0.72479117,0.44153861,0.28734825,0.1875319,0.11927528,0.07684081,10.76923077,0.53822704,0.27424415,0.1405496,0.07345514,0.03678113,0.01945259,139.38461538,2.04051218,2.03791603,2.04230716,1.35778849,1.45047239,0,1.50472089,12.3630811,18.8445705,11.49393012,9.75165893,7.63361762,5.60937944,72.58819867,2.03550296,93.24331902,474,0.50692298,27363,95.27789155,7746,12,0.82273246,4.74887215,55.52033124,0,0,0,0,0,0,0,0,340.91090608,2.72163596,6.23382937,24.46153846,6.48785848,5.57538462,0.21428571,0.00844839,0.08888889,0.06588753,0.04119281,0.03178451,0.01999038,0.01663832,0.01161419,0.00819224,78.91199129,49.48877946,0.65384615,1.9919982,1.81395349,17.91759469,1,0,5.09459787,17.19202216,0,16.73432377,0,39.83164917,42.15107758,-0.16113606,0,26.68147659,58.1852087,64.21487071,70.98681558,1,59,1448.56666667,2.90316834,58.0537851,1,0,1,14606,4.48467555,437,18.8445705,12.3630811,11.49393012,9.75165893,7.63361762,5.60937944,5.19295685,48.4393561,15.75795745,6,0.12672584,3.55555556,2.70138889,1.40055556,1.04888889,0.65968254,0.49914966,0.24389802,0.11469136,0.0001286,13.99390316,7.67883625,5.62198403,3.8196672,2.35399213,1.42003936,340.91090608,1337.01785714,1338.88717097,1335.62406047,2041.00442267,1902.59106045,25.22580507,0.59400183,0.35465922,0.17942048,0.08997665,3.720144,213.58945296,356.097248748,26,273.624,58.97,3.4153,147.7704743321,114.041864812,9,100.632,37.3,1.3848,52.7521010861,260.063208968,19,193.16,52.9,1.9017,103.3592451926,0.4385159487,0.520977428,0.4736842105,0.7051039698,0.7281905663,9,6,9,6,50,0,1,69,36,40,315,1,9,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,375,43,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,14,10,88,5.98441558,2.42110001,1.37237831,0,39.09537524,44.46912766,44.54818224,0,3.36640502,0,0,0,0,0.74335938,0.47828116,0.33110064,0.21605325,0.15006945,0.10420364,4,0.52691258,0.28760162,0.15192527,0.08506164,0.04839415,0.02752688,19.55555556,3.08504174,3.08439309,2.88732541,2.57703814,2.64885458,0,2.22836211,4.30453045,6.69023444,3.64210703,2.59263896,1.80083346,1.25044362,10.28069206,0.66666667,0,138,0.39680808,1273,19.15,176,4,0.86280485,1.60987429,11.56168511,0,0,0,0,0,0,0,0,131.47909017,2.54574074,3.20092593,2.9382716,2.7080128,2.44444444,0.16666667,0,0.08080808,0.04861111,0.03822222,0.0625,0,0,0,0,26.98188325,11.17148148,0.66666667,1.87614254,1.74193548,5.66296048,1,15.34720967,0,0,5.01084028,8.51912894,0,15.67100335,0,0,0,26.68147659,17.78765106,3.36640502,39.09537524,0.66666667,20,69,1.5849625,14.8,1,0,1,817,1.65868925,120,6.69023444,4.30453045,3.64210703,2.59263896,1.80083346,1.25044362,1.79175947,13.1425,3.9913771,1.5,0,0.88888889,0.4375,0.19111111,0.125,0,0,0,0,0.05892557,4.74221323,2.58841455,1.67117797,1.02073964,0.58072983,0.3303225,131.47909017,63.25,63.2665572,68.88799072,79.13965087,76.48416565,8.85959585,0.55608466,0.30345765,0.13941963,0.06611223,2.04791404,39.86393557,18,11,19,11,324,0,2,267,131,94,2444,2,28,14,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,2548,111,0,0,0,0,0,0,0,4,0,0,0,0,26,0,2,20,0,0,0,0,20,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,11,50,38,612,12.40615679,4.31918885,2.18575676,22.18518224,72.30904855,31.77607447,52.67846333,0,11.57668077,17.19202216,0,0,33.94080183,0.74706829,0.44193445,0.28850414,0.19406872,0.11723249,0.0741873,7.27777778,0.54099271,0.26996774,0.13878292,0.07316745,0.03657752,0.01975547,68,2.5846622,2.58016062,2.5893952,1.90937533,2.03291228,0,1.90591169,8.39675461,13.44722928,8.07811602,6.98647394,4.9237646,3.3384284,48.93476492,1.05555556,22.90815711,350,0.58951762,10340,56.60674603,1892,9,0.80990321,2.97691856,32.86037547,0,0,0,0,0,0,0,0,241.65827335,2.74874811,5.11407029,10.44444444,4.55324348,4,0.26315789,0,0.1031746,0.08085317,0.0447076,0.03473958,0.02444711,0.02494331,0.01349434,0,54.29753574,37.63957368,0.61111111,1.900857,1.6875,11.56148703,1,15.34720967,10.49312985,11.79349018,5.01084028,8.21519483,0,15.67100335,42.15107758,-0.16113606,0,0,40.39755764,60.84846569,31.89144033,0.8,42,487.8,2.22439445,37.60634921,1,0,1,5418,3.14796997,309,13.44722928,8.39675461,8.07811602,6.98647394,4.9237646,3.3384284,3.40119738,31.88227214,12.08674101,5,0,2.88888889,2.26388889,0.84944444,0.55583333,0.41560091,0.37414966,0.12144904,0,0.00308642,9.73786883,5.12938701,3.88592173,2.63402816,1.536256,0.88899599,241.65827335,451.18452381,452.14569278,450.10566306,646.10514319,599.68469492,17.79203578,0.60846561,0.36696852,0.16787359,0.07838786,2.8846813,126.17289462,5,0,0,0,0,0,17,1,26,0,17,4,1,0,0,3,0,0,0,-4.412,0,92.843,172.596,0,0.1727161052,307.669,76.031,100,1304.587,1737.748,-0.466,-6.302,-0.213,-1.763,10.8,3.113,16.824,10.047,-4.552,38.484,649.928,0,76.821,76.821,7,0,0,0,0.7958744,1106.157,0,-8.884,2.799,0,0,-5.637,1.223,1.235,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,1
100,M119,"4-{[(4Z)-1,2-dimethyl-5-oxo-4,5-dihydro-1H-imidazol-4-ylidene]methyl}-2,6-difluorophenyl thiophene-2-carboxylate",1,Rational design of a novel aptamer-based biosensor for a target enzyme via modification of GFP-like fluorogens: Carboxylesterase 2A as a case study,TRAIN,none,4,recombinant,LC-UV,0,1,0,O=C1N(C)C(C)=N/C1=C\c(cc2F)cc(F)c2OC(=O)c3cccs3,1,3.3101995408,-8.1265955,4.3730897544,-8.27014732,2.982,1.474,2.775,False,1.235099,1.3660272215,-1.681776,3.766568,-0.586324,0.613604,-0.472812,1.086416,25,16,27,16,801,0,3,539,254,132,7055,3,38,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,16,6887,156,0,0,0,0,0,0,0,4,0,0,0,0,26,0,2,39,0,21,0,0,30,0,20,0,17,0,0,0,0,0,0,0,12,0,0,0,13,7,16,97,76,1613,17.15757486,6.67615143,3.41011441,22.18518224,108.23490588,49.56372553,64.32962072,17.83289571,11.57668077,17.19202216,3.81583274,0,33.94080183,0.72549855,0.43937337,0.28565069,0.18630704,0.11836255,0.07458219,10.16,0.5625579,0.29788791,0.15848601,0.08593013,0.04388259,0.02068725,129.04,2.09098161,2.05070947,2.09304045,1.37145913,1.45687389,0,1.51156377,11.8630811,18.13746372,11.14037673,9.50165893,7.45684093,4.997007,69.0412493,1.9136,86.78143875,456.44444444,0.52056411,23561,90.33319736,6658,11.35185185,0.89366374,4.58186271,52.55016583,0,0,0,0,0,0,0,0,328.67166757,2.711798,6.16315665,22.6016,6.24579859,5.37666667,0.22222222,0.0085124,0.09116809,0.06688596,0.04422559,0.02991039,0.01966837,0.01894538,0.01061165,0.00841406,80.45323274,48.82885907,0.64,1.9916788,1.80722892,17.22444751,1,0,5.09459787,17.19202216,0,8.21519483,8.51912894,39.83164917,42.15107758,-0.16113606,20.28770723,8.89382553,58.63463641,60.84846569,59.16449822,0.85714286,57,1298.2,2.73947057,55.62374847,1,0,1,12838.44444444,4.29581783,411.66666667,18.49101711,12.31720525,11.72367969,10.21736295,8.06698183,5.27050881,5.01063529,46.50997407,15.31998166,6,0.11917355,3.55555556,2.54166667,1.45944444,0.92722222,0.62938776,0.53047052,0.18039809,0.10938272,0.00018187,14.06394749,8.04297367,6.18095424,4.38243677,2.76460293,1.38604573,328.67166757,1164.16369048,1190.00450086,1162.79255272,1816.04902645,1702.46764311,24.34118409,0.5977619,0.35884559,0.18086631,0.08274506,3.63204172,203.29920403,362.053669684,25,268.376,58.97,3.4768,145.4108376025,119.998285748,8,95.624,37.3,1.4463,50.3924643565,260.063208968,19,192.808,52.9,1.9017,103.3592451926,0.4614196919,0.4959545247,0.4210526316,0.7051039698,0.7605300521,8,5,8,5,36,0,1,51,27,36,217,1,6,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,270,39,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,6,0,0,0,0,0,0,0,0,0,0,0,4,2,5,11,8,62,5.47394552,2.07088012,1.15641376,0,35.92585732,17.78765106,52.36725729,9.34325324,0,0,3.81583274,0,0,0.74789096,0.47556631,0.32885536,0.21296718,0.14764152,0.1063452,3.375,0.6015322,0.369069,0.22301482,0.1445287,0.0874495,0.0410533,15.5,3.58159418,3.10377628,3.25962664,2.64925947,2.57530773,0,2.24204008,3.80453045,5.98312766,3.28855364,2.34263896,1.62405676,0.63807119,8.62646739,0.625,0,120.44444444,0.38518519,803,16,114,3.35185185,1.10720699,1.41698562,9.46599715,0,0,0,0,0,0,0,0,119.23985166,2.51388889,3.0724537,2.5,2.43486579,2.21428571,0.1875,0,0.08888889,0.0462963,0.0625,0,0,0,0,0,28.52312471,10.71314815,0.625,1.86120972,1.71428571,4.9698133,1,15.34720967,0,0,5.01084028,0,8.51912894,15.67100335,0,0,20.28770723,8.89382553,18.23707877,0,27.27305788,1,18,51,1.40563906,12.73333333,1,0,1,578.77777778,1.63145552,94.66666667,6.33668105,4.2586546,3.8718566,3.09286077,2.21049291,0.83925565,1.60943791,11.41666667,3.56541938,1.5,0,0.88888889,0.27777778,0.25,0,0,0,0,0,0.08333333,4.81225756,2.95255196,2.23014818,1.5898157,0.96194446,0.24631977,119.23985166,39.1875,44.46141641,44.06992723,55.11339754,55.78452021,7.67719535,0.56309524,0.31013986,0.13893773,0.04000745,1.92676785,33.47392914,18,11,19,11,324,0,2,267,131,94,2444,2,28,14,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,2548,111,0,0,0,0,0,0,0,4,0,0,0,0,26,0,2,20,0,0,0,0,20,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,11,50,38,612,12.40615679,4.31918885,2.18575676,22.18518224,72.30904855,31.77607447,52.67846333,0,11.57668077,17.19202216,0,0,33.94080183,0.74706829,0.44193445,0.28850414,0.19406872,0.11723249,0.0741873,7.27777778,0.54099271,0.26996774,0.13878292,0.07316745,0.03657752,0.01975547,68,2.5846622,2.58016062,2.5893952,1.90937533,2.03291228,0,1.90591169,8.39675461,13.44722928,8.07811602,6.98647394,4.9237646,3.3384284,48.93476492,1.05555556,22.90815711,350,0.58951762,10340,56.60674603,1892,9,0.80990321,2.97691856,32.86037547,0,0,0,0,0,0,0,0,241.65827335,2.74874811,5.11407029,10.44444444,4.55324348,4,0.26315789,0,0.1031746,0.08085317,0.0447076,0.03473958,0.02444711,0.02494331,0.01349434,0,54.29753574,37.63957368,0.61111111,1.900857,1.6875,11.56148703,1,15.34720967,10.49312985,11.79349018,5.01084028,8.21519483,0,15.67100335,42.15107758,-0.16113606,0,0,40.39755764,60.84846569,31.89144033,0.8,42,487.8,2.22439445,37.60634921,1,0,1,5418,3.14796997,309,13.44722928,8.39675461,8.07811602,6.98647394,4.9237646,3.3384284,3.40119738,31.88227214,12.08674101,5,0,2.88888889,2.26388889,0.84944444,0.55583333,0.41560091,0.37414966,0.12144904,0,0.00308642,9.73786883,5.12938701,3.88592173,2.63402816,1.536256,0.88899599,241.65827335,451.18452381,452.14569278,450.10566306,646.10514319,599.68469492,17.79203578,0.60846561,0.36696852,0.16787359,0.07838786,2.8846813,126.17289462,5,0,0,0,0,0,16,2,25,0,16,4,0,0,0,3,0,0,0,-4.48,0,94.759,172.36,0,0.1146154489,245.244,76.905,100,1251.123,2981.624,-0.364,-5.951,-0.3,-2.018,10.398,3.009,16.371,9.617,-4.482,36.694,635.571,0,77.11,123.208,7,0,0,0,0.7991538,1076.327,0,-8.432,2.982,0,0,-5.913,1.294,1.3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,1
101,M120,"5-[(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methoxy]-3,3-dimethyl-5-oxopentanoic acid ",0,"Design, synthesis and biological evaluation of water-soluble phenytoin prodrugs considering the substrate recognition ability of human carboxylesterase 1",TRAIN,none,6,recombinant,LC-UV,0,1,0,c1ccccc1C2(c3ccccc3)C(=O)N(C(=O)N2)COC(=O)CC(C)(C)CC(=O)O,1,6.337884584,-9.10906315,5.9024352601,-8.3486557,2.69,1.398,2.574,False,1.233272,1.3656680453,2.009574,3.301803,-0.656585,0.615343,-0.515982,1.131325,31,17,33,17,1630,0,3,726,348,162,11340,3,51,22,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,11338,191,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,61,0,0,0,0,0,0,92,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,17,124,136,2737,22.21021873,8.71381821,4.65571747,58.15463612,185.83778499,87.85349867,96.42760226,9.01496204,7.85610718,0,0,0,0,0.73058237,0.44407085,0.29302101,0.16905809,0.11304672,0.06795786,11.22580645,0.55779117,0.29583158,0.17042933,0.0825735,0.04254741,0.02176164,176.58064516,1.98430813,1.98226922,1.98378422,1.31416772,1.40132042,0,1.67493601,14.6543382,22.6480536,14.06500863,10.48160141,9.72201753,6.727828,105.97522394,1.63787721,128.69440565,489,0.55279834,36968,125.82200855,12007,12.25,0.88749474,6.2430906,69.35686077,0,17.1500058,0,0,0,0,0,0,427.99458547,2.94221825,6.44734312,31.34651405,6.76439127,5.88602151,0.25757576,0.0079381,0.09259259,0.08061002,0.03232943,0.02511752,0.01455585,0.01809764,0.01081177,0.01316964,92.63938717,53.80524152,0.5483871,1.95992437,1.78846154,20.86008245,1,32.82100915,15.80921078,-3.11568159,8.7768434,19.02416519,0,56.02797211,5.74805738,0,-0.16113606,110.16036506,9.71258834,95.86650588,94.47469163,1,69,2369.86666667,2.81611002,72.83214563,1,0,1,20657,4.989204,446,22.6480536,14.6543382,14.06500863,10.48160141,9.72201753,6.727828,5.19295685,59.80811579,19.24294059,8.5,0.23814305,4.44444444,4.11111111,1.84277778,1.30611111,0.66956916,0.59722222,0.35678855,0.36875,2.953E-05,17.29152637,9.76244213,8.180608,5.11955702,3.65907695,2.15440263,445.14459127,2301.03571429,2303.24327908,2301.62326124,3457.16359102,3243.71680877,28.81827588,0.58696411,0.33128143,0.19609255,0.09744533,3.95496559,281.77781753,423.1561600359,31,337.136,115.84,1.539,179.3605926661,163.0754444919,11,129.272,77.43,-0.3727,64.8404154187,302.092617276,22,227.6,69.64,1.4318,122.861049194,0.5398193639,0.5679789104,0.5,1.1118609994,-0.2603017181,11,0,10,0,108,0,0,90,53,48,446,0,10,5,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,594,48,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,0,20,17,164,10.11688312,3.49111113,5.55562956,49.51934272,81.41970568,-3.71713243,69.65402079,0,0,0,0,0,0,0.82444674,0.48330044,0.38286825,0.19216683,0.17643667,0.08333333,4.81818182,0.59874291,0.32501928,0.23453671,0.12526701,0.06635549,0.02612435,29.81818182,4.15039831,4.1494118,4.18308387,3.38897581,3.4950622,45,3.79380955,4.83300444,9.0689141,5.36015555,1.9216683,2.29367676,0.33333333,46.05197053,0.92561983,-13.57680073,191,0.78472833,2502,25.05,386,5.25,0.97505784,3.21083303,16.11640462,1.68581571,17.1500058,0,0,0,0,0,0,179.72593096,2.87847222,3.1830787,5.2231405,3.32483766,2.98181818,0.5,0,0.07936508,0.1375,0.01230769,0.05555556,0,0,0,0,31.30742771,23.43296296,0,1.57113959,1.38947368,4.9698133,0,48.16821882,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,21.22210975,1.85648116,95.86650588,0,1,26,164,1.82306798,18.09047619,0,0,0,1496,2.61244005,132,9.0689141,4.83300444,5.36015555,1.9216683,2.29367676,0.33333333,0,15.69472222,8.18478304,5,0,1.11111111,1.375,0.16,0.22222222,0,0,0,0,0.08333333,6.58617203,3.2501928,3.28351396,1.25267007,0.86262139,0.1044974,196.87593675,147,147.04214559,145.59370925,187.44638404,180.68696711,11.11399629,0.58441558,0.22818394,0.13746456,0.02616327,2.04190578,49.64254668,21,17,23,17,598,0,3,278,132,112,3470,3,38,17,7,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,3460,138,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,15,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,17,48,55,803,13.35147916,5.04304402,1.90666212,8.6352934,104.41807931,107.44316035,52.14247171,0,7.85610718,0,0,0,0,0.70819203,0.44337141,0.26740686,0.16527194,0.10636123,0.0666894,6.28571429,0.53293015,0.28518629,0.1450548,0.0747053,0.03880467,0.02128808,76.47619048,2.33895735,2.33717589,2.33863773,1.86601981,1.94392182,0,1.8973097,10.19754252,14.87203272,8.82442623,8.09832493,7.23256398,5.53522035,44.52900475,0.89795918,48.92737753,312,0.45120827,10786,75.53928571,2270,8,0.85555886,3.20629034,39.35896106,0,0,0,0,0,0,0,0,280.49511196,2.53935185,5.75241497,13.21088435,4.21844024,3.82380952,0.17391304,0,0.1010101,0.0752924,0.0369943,0.02084877,0.01362986,0.01591435,0.01360544,0,63.96542078,28.53948003,0.80952381,2.06199194,1.92366412,15.19712197,1,15.87252925,15.80921078,-3.11568159,13.78768368,9.94338768,0,31.34200671,5.74805738,0,-0.16113606,88.93825531,7.85610718,0,94.47469163,1,46,619.2,2.11059614,48.38333333,1,0,1,6226,1.75101972,308,14.87203272,10.19754252,8.82442623,8.09832493,7.23256398,5.53522035,5.19295685,40.3637174,9.14911458,4,0,3.33333333,2.86111111,1.44277778,0.75055556,0.35437642,0.19097222,0.04081633,0,0.00050117,11.19153325,6.55928462,4.78680846,3.66055966,2.63871727,1.76691024,280.49511196,640.94642857,641.44797837,641.04035491,823.58877805,786.78593179,19.86101672,0.57542775,0.37331006,0.22593231,0.12275349,3.12186959,173.56492386,8,1,0,0,0,0,17,4,31,1,17,6,1,0,-1,3,0,0,0.0164539,-5.763,0,125.028,214.702,0,0.1212254961,304.894,132.79,89.17,163.627,88.932,-0.912,-3.36,0.135,-2.174,13.217,3.86,21.864,13.188,-4.371,42.469,644.625,0,0,0,7.5,0,0,2,0.8652011,1238.478,0,-7.744,2.69,1,1,-6.087,1.193,1.148,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,4,4
102,M126,Combretastatin_7b,0,"Synthesis, Biological Evaluation, and Molecular Docking of Combretastatin and ColchicineDerivatives and their hCE1-Activated Prodrugs as Antiviral Agents",EXT_B,none,none,recombinant,LC-UV,0,1,0,COc1c(OC)cc(cc1OC)/C=C\c2ccc(OC)c(c2)C(=O)N[C@@H](CC(C)C)C(=O)OC3CCCC3,1,3.1410041388,-8.50739861,4.0564231781,-8.9618969,2.823,1.442,2.682,False,1.236192,1.3562224891,-0.386481,4.005313,-0.620359,0.558117,-0.481253,1.03937,38,17,40,17,3094,1,3,1107,536,188,21621,3,58,21,12,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,21406,217,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,43,0,0,0,0,0,0,182,0,0,0,0,0,0,0,0,0,0,0,0,0,18,9,17,192,182,5195,29.69519442,14.33869997,8.07046328,110.76959547,307.13461295,62.25677872,55.65076037,45.07481021,10.09921507,21.59412791,0,0,0,0.72779277,0.45714893,0.29260894,0.18596751,0.12192684,0.08091019,14.10526316,0.60965196,0.32415066,0.18056808,0.09428144,0.05253832,0.02631349,273.42105263,1.9499447,1.94860381,1.94957848,1.43030452,1.50324455,0,1.56249367,18.28595726,27.65612529,15.80088299,12.83175796,10.60763483,8.09101864,114.30101562,2.21052632,202.90825396,528,0.45934297,54926,160.42951403,28069,12,0.97245198,11.20501272,92.28533488,0,0,0,0,0,0,0,0,612.5799007,2.06367298,6.35205603,45.94736842,8.51264644,7.38975818,0.2125,0.00756691,0.07407407,0.04801245,0.04611111,0.02175926,0.01594318,0.01475631,0.00981759,0.00880208,116.55660925,45.20303954,0.44736842,1.96454972,1.80952381,25.65999671,1,45.07481021,25.39151581,0,8.21519483,9.08077751,0,31.34200671,5.74805738,0,0,59.57357123,60.8720195,187.1611176,180.12082991,1,83.5,4554.33333333,3.22177703,87.63844677,1,0,1,34426,6.34917177,494,27.65612529,18.28595726,15.80088299,12.83175796,10.60763483,8.09101864,5.19295685,71.71924957,24.15141621,8.5,0.325377,4,2.78472222,2.81277778,1.30555556,0.84498866,0.82635346,0.55960254,0.4225,2.68E-06,23.16677463,12.96602642,9.75067646,6.50541907,4.57083354,2.63134866,612.5799007,4169.85119048,4172.808674,4170.7054047,5854.39891937,5548.62125243,34.62548199,0.56716792,0.3400429,0.1896881,0.09930595,4.63033713,351.80109075,525.272652588,38,429.088,92.32,5.5217,224.8026537302,472.215137712,33,370.008,103.32,4.1205,193.6644628345,111.065339908,7,77.968,20.23,0.9213,39.4790628424,4.2516876832,4.7456392366,4.7142857143,5.107266436,4.4724845327,33,12,34,12,1982,1,2,836,418,160,13698,2,52,17,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,14100,184,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,43,0,0,0,0,0,0,182,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,12,154,134,3532,26.39561364,12.40082828,7.06097575,84.79484609,233.85687784,62.25677872,76.00881032,36.05984817,10.09921507,21.59412791,0,0,0,0.74373458,0.4626563,0.29742242,0.1860339,0.12115349,0.08264827,12.66666667,0.59999886,0.30686207,0.16838178,0.08506858,0.04618934,0.02517217,214.06060606,2.47230847,2.47090112,2.47944409,1.92117108,2.00326099,0,1.93867416,15.73031437,24.54324112,13.68143132,10.78996592,8.72305152,7.10775118,111.07696279,1.93939394,79.62224643,492,0.50055367,41591,130.82992285,17450,12,0.9205862,9.91901431,76.64174355,0,0,0,0,0,0,0,0,524.67050412,2.74123372,5.85928786,36.00550964,7.7077293,6.68939394,0.23529412,0.00935619,0.0821256,0.04927885,0.04939203,0.02277778,0.01590841,0.01641038,0.00977816,0.01023214,100.98360558,42.71872026,0.36363636,1.89508194,1.72173913,21.09564852,1,51.40705784,25.39151581,0,13.22603512,9.08077751,0,31.34200671,5.74805738,0,0,47.90358634,49.20203462,122.02535306,169.34407973,1,73.5,3070.66666667,3.05201212,73.81789991,1,0,1,24789,5.67833612,448,24.54324112,15.73031437,13.68143132,10.78996592,8.72305152,7.10775118,3.58351894,60.64674637,23.53837513,8,0.28068564,3.77777778,2.5625,2.61777778,1.13888889,0.6522449,0.68923611,0.41068279,0.358125,2.625E-05,19.79996254,10.43331023,7.74556189,4.93397758,3.32563245,2.16480654,524.67050412,2780.18452381,2781.91941273,2769.21843756,3719.37190357,3547.15623331,30.76511131,0.56825397,0.34039372,0.18651269,0.10375008,4.14506618,283.62715598,6,5,6,5,10,0,1,29,15,26,95,1,2,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,126,27,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,5,7,4,26,4.12879495,1.60635947,0.95876952,25.97474938,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.73429623,0.48230781,0.34137554,0.23483526,0.16141945,0.14433757,2.5,0.64216516,0.42911591,0.27689722,0.18924221,0.12918029,0.06454972,8.66666667,2.26617896,2.26566301,2.2659304,1.86907709,1.92445953,0,2.18410557,2.89384685,4.40577739,2.38962877,1.64384685,1.12993613,0.28867513,5.71391172,0.5,0,50,0.34126984,187,10.16666667,39,1,1.28734774,1.10538814,5.60115572,0,0,0,0,0,0,0,0,120.13585403,1.28703704,2.72916667,1,1.86189867,1.73333333,0.16666667,0,0.06349206,0.11111111,0,0,0,0,0,0,17.94043137,5.45833333,0.83333333,1.90636859,1.8,3.87120101,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,11.66998488,11.66998488,65.13576454,10.77675019,0.5,13,19,1,8.66666667,1,0,1,194,0.95617236,39,4.40577739,2.89384685,2.38962877,1.64384685,1.12993613,0.28867513,1.60943791,7.97222222,1.89301847,1,0,0.44444444,0.22222222,0,0,0,0,0,0,0.14433757,3.85299099,2.57469547,1.93828056,1.32469547,0.90426202,0.12909944,120.13585403,24.875,24.8817734,24.87826262,31.37531172,30.28897686,5.23629982,0.54444444,0.27749288,0.12599237,0.02262283,1.72624875,20.91393494,8,0,0,0,0,0,17,5,38,5,17,13,1,2,0,1,2,1,0.0039233,-7.906,0,22.292,712.609,0,0.0208900141,125.355,89.413,100,6088.398,3485.82,-0.457,-5.493,1.24,-0.241,14.84,7.011,20.953,6.941,-7.16,53.632,860.256,0,0,0,6.75,0,0,0.25,0.7921276,1672.58,0,-8.311,2.823,1,1,-6.634,1.278,1.241,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,11
103,M127,Combretastatin_8b,0,"Synthesis, Biological Evaluation, and Molecular Docking of Combretastatin and ColchicineDerivatives and their hCE1-Activated Prodrugs as Antiviral Agents",EXT_B,none,none,recombinant,LC-UV,0,1,0,COc1c(OC)cc(cc1OC)/C=C\c2ccc(OC)c(c2)C(=O)NCCCC(=O)N[C@@H](CC(C)C)C(=O)OC3CCCC3,1,5.214583876,-8.96747303,4.2158058542,-8.55388546,2.805,1.431,2.671,False,1.23552,1.3546561483,-0.372236,4.087808,-0.644331,0.576317,-0.489933,1.06625,44,17,46,17,4796,1,3,1646,797,214,36611,3,65,22,13,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,36044,244,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,128,0,0,0,0,0,0,304,0,0,0,0,0,0,0,0,0,0,0,0,0,23,12,17,289,246,8756,35.10615622,17.80141617,10.64156183,135.14683873,355.98643635,62.25677872,87.11138844,45.07481021,10.09921507,21.59412791,0,0,0,0.72867961,0.46043052,0.29820511,0.19037804,0.12514006,0.08386867,18.11363636,0.60673507,0.32885342,0.18367513,0.09738796,0.05475985,0.02815858,398,1.67356238,1.67218654,1.67326165,1.2419126,1.30677135,0,1.40474883,21.17980411,32.06190269,18.19051175,14.46873123,11.7631655,8.89007862,157.88824197,2.92665289,307.85287485,608,0.4470786,94089,188.79161523,59965,14,0.98656026,14.20316584,114.05155314,0,0,0,0,0,0,0,0,717.26959544,2.02912542,6.06226211,65.59090909,10.84066809,9.25581395,0.20652174,0.00783838,0.07285974,0.04861111,0.04489379,0.0206229,0.01542436,0.01246216,0.00890439,0.00894003,134.95116476,55.91910683,0.38636364,1.95651256,1.80821918,29.53119773,1,45.07481021,32.40429713,0,16.99203823,9.08077751,0,52.76106745,5.74805738,0,0,59.57357123,66.70701194,248.80713444,180.12082991,0.91666667,97,7973.33333333,3.51059966,100.01399132,1,0,1,58170,9.29258221,558,32.06190269,21.17980411,18.19051175,14.46873123,11.7631655,8.89007862,5.19295685,81.88181685,28.79945224,9.5,0.39975717,4.44444444,3.15972222,3.05277778,1.36111111,0.86376417,0.69788124,0.49864575,0.45594136,3.9E-07,26.69634327,15.12725735,11.20418288,7.40148495,5.14742573,2.98480993,717.26959544,7339.60119048,7345.70340016,7341.00604756,10091.89368246,9566.67317884,39.79345675,0.56406926,0.33248648,0.18340615,0.09610314,5.24518845,409.48395341,610.325416432,44,498.56,121.42,5.4181,259.9738064715,560.267901556,39,440.312,132.42,4.0169,228.8356155757,118.065339908,7,78.112,20.23,0.9213,39.4790628424,4.7454054,5.6369315854,5.5714285714,6.545724172,4.3600347335,39,12,40,12,3612,1,2,1285,640,186,24524,2,59,18,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,24988,211,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,128,0,0,0,0,0,0,304,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,12,228,215,6252,31.8388341,15.89569223,9.70367531,109.17208934,282.70870124,62.25677872,107.46943839,36.05984817,10.09921507,21.59412791,0,0,0,0.74228253,0.46560403,0.30322755,0.19118368,0.12504534,0.08599981,16.41025641,0.59819311,0.31486353,0.17356733,0.08969298,0.04939525,0.02737881,320.61538462,2.15835717,2.15676404,2.16244338,1.66640417,1.74398456,0,1.78125759,18.62416122,28.94901851,16.07106009,12.42693919,9.8785822,7.91198296,160.90147727,2.84023669,124.4824108,572,0.47805217,73706,158.99193017,39302,14,0.94459059,12.97693097,97.39676845,0,0,0,0,0,0,0,0,629.36019886,2.72532912,5.8810379,55.45167653,9.88134736,8.43724696,0.225,0.00861492,0.07966457,0.04978814,0.04762963,0.02132937,0.01432282,0.01304102,0.00885194,0.00980978,119.37816109,53.04098685,0.30769231,1.89681399,1.73333333,24.96684953,1,51.40705784,32.40429713,0,22.00287852,9.08077751,0,52.76106745,5.74805738,0,0,47.90358634,55.03702706,183.6713699,169.34407973,0.90909091,87,5660.66666667,3.37183323,86.4237535,1,0,1,43570,8.20905437,512,28.94901851,18.62416122,16.07106009,12.42693919,9.8785822,7.91198296,3.58351894,70.94520406,28.33865419,9,0.39628609,4.22222222,2.9375,2.85777778,1.19444444,0.63020408,0.56076389,0.39833711,0.45125,3.79E-06,23.32953118,12.59454116,9.19906831,5.83004346,3.90222464,2.51885021,629.36019886,5170.63095238,5174.6252768,5156.59081619,6860.70955943,6533.20416907,36.05039122,0.56459096,0.33181455,0.17973298,0.0989441,4.76145595,341.2742822,6,5,6,5,10,0,1,29,15,26,95,1,2,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,126,27,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,5,7,4,26,4.12879495,1.60635947,0.95876952,25.97474938,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.73429623,0.48230781,0.34137554,0.23483526,0.16141945,0.14433757,2.5,0.64216516,0.42911591,0.27689722,0.18924221,0.12918029,0.06454972,8.66666667,2.26617896,2.26566301,2.2659304,1.86907709,1.92445953,0,2.18410557,2.89384685,4.40577739,2.38962877,1.64384685,1.12993613,0.28867513,5.71391172,0.5,0,50,0.34126984,187,10.16666667,39,1,1.28734774,1.10538814,5.60115572,0,0,0,0,0,0,0,0,120.13585403,1.28703704,2.72916667,1,1.86189867,1.73333333,0.16666667,0,0.06349206,0.11111111,0,0,0,0,0,0,17.94043137,5.45833333,0.83333333,1.90636859,1.8,3.87120101,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,11.66998488,11.66998488,65.13576454,10.77675019,0.5,13,19,1,8.66666667,1,0,1,194,0.95617236,39,4.40577739,2.89384685,2.38962877,1.64384685,1.12993613,0.28867513,1.60943791,7.97222222,1.89301847,1,0,0.44444444,0.22222222,0,0,0,0,0,0,0.14433757,3.85299099,2.57469547,1.93828056,1.32469547,0.90426202,0.12909944,120.13585403,24.875,24.8817734,24.87826262,31.37531172,30.28897686,5.23629982,0.54444444,0.27749288,0.12599237,0.02262283,1.72624875,20.91393494,10,0,1,0,0,0,17,6,44,5,17,17,1,8,-2,1,2,1,0.0095758,-7.965,0,84.557,875.047,0,5.15204483527519E-05,120.396,129.183,96.481,1201.63,801.853,-1.569,-5.37,1.121,-1.022,19.472,6.888,26.897,11.967,-9.052,64.546,1079.999,14.357,0,0,9.25,0,0,1.25,0.7133431,2010.643,0,-7.619,2.805,1,1,-6.513,1.292,1.276,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,15
104,M128,Combretastatin_15b,0,"Synthesis, Biological Evaluation, and Molecular Docking of Combretastatin and ColchicineDerivatives and their hCE1-Activated Prodrugs as Antiviral Agents",EXT_B,none,none,recombinant,LC-UV,0,1,0,COc1c(OC)cc(cc1OC)/C=C\c2ccc(OC)c(c2)NCCCC(=O)N[C@@H](CC(C)C)C(=O)OC3CCCC3,1,5.3905708418,-8.29058456,4.2262357956,-8.77649784,2.805,1.431,2.671,False,1.233325,1.3668191175,-0.332907,3.777177,-0.708567,0.561107,-0.500782,1.061889,42,17,44,17,4222,1,3,1509,730,204,32265,3,61,21,12,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,31742,232,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,111,0,0,0,0,0,0,230,0,0,0,0,0,0,0,0,0,0,0,0,0,22,11,17,266,222,7697,33.45016176,17.1580519,10.32320262,129.39878134,355.98643635,62.25677872,68.97324764,45.07481021,6.73281005,26.68872579,0,0,0,0.72582268,0.46066183,0.29843884,0.1909032,0.12630781,0.08428118,17.38095238,0.61400226,0.3334803,0.18750101,0.09981601,0.05656226,0.02925626,366.52380952,1.67796841,1.67649055,1.67764547,1.22265614,1.29005246,0,1.39462305,20.26912051,30.48455242,17.30945291,13.74503017,11.24139487,8.42811803,131.1017964,2.77324263,281.29847897,556,0.43408178,79410,176.57198791,50868,12.5,1.0004409,13.66522885,107.37400537,0,0,0,0,0,0,0,0,695.11159011,1.98313985,5.73756983,59.50113379,10.45086952,8.93960511,0.20454545,0.00686783,0.06896552,0.04565118,0.04401235,0.01946721,0.01552732,0.01198833,0.0093371,0.0077195,128.90971288,45.64188123,0.4047619,1.96789869,1.82608696,28.43258544,1,45.07481021,32.40429713,0,8.7768434,9.08077751,0,37.09006409,5.74805738,0,0,59.57357123,66.70701194,253.90173232,176.75442489,1,92,6961.66666667,3.46389555,94.65401321,1,0,1,50130,8.86191153,518,30.48455242,20.26912051,17.30945291,13.74503017,11.24139487,8.42811803,5.19295685,77.69881361,26.46589591,9,0.30905214,4,2.78472222,2.77277778,1.1875,0.82294785,0.63538124,0.49486647,0.36281636,6.7E-07,25.78809497,14.6731332,10.87505874,7.18675286,5.03404153,2.92562611,695.11159011,6394.54166667,6400.1975898,6395.84553962,8949.10556941,8461.77694617,38.33022335,0.56187642,0.33014074,0.18263931,0.09504935,5.12368147,383.32259856,582.330501812,42,478.216,104.35,6.1002,249.447342257,526.330796936,37,420.112,115.35,4.699,218.3091513613,112.065339908,7,78.44,20.23,0.9213,39.4790628424,4.6966421319,5.3558388577,5.2857142857,5.70192783,5.1004016064,37,12,38,12,3070,1,2,1164,580,176,21278,2,55,17,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,21688,199,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,111,0,0,0,0,0,0,230,0,0,0,0,0,0,0,0,0,0,0,0,0,20,10,12,210,190,5420,30.17368811,15.2574991,9.39763763,103.42403196,282.70870124,62.25677872,89.33129759,36.05984817,6.73281005,26.68872579,0,0,0,0.73977482,0.46614415,0.30380002,0.19185636,0.1264434,0.08662817,15.67567568,0.60598062,0.31948466,0.17739888,0.09205428,0.05120055,0.02860077,292.97297297,2.15205639,2.15033204,2.15565122,1.63243563,1.71335406,0,1.75684228,17.71347761,27.37166824,15.19000125,11.70323813,9.35681157,7.45002238,130.35411438,2.69247626,112.85376613,520,0.46552138,61333,147.19749218,32859,12.5,0.95845397,12.44256809,90.96658942,0,0,0,0,0,0,0,0,607.20219352,2.67934355,5.21784797,49.48429511,9.51512152,8.13813814,0.22368421,0.00805275,0.07555556,0.04659091,0.04686869,0.02001634,0.01437531,0.0124566,0.00939423,0.00852679,113.33670921,42.9481222,0.32432432,1.9061538,1.7480315,23.86823724,1,51.40705784,32.40429713,0,13.78768368,9.08077751,0,37.09006409,5.74805738,0,0,47.90358634,55.03702706,188.76596777,165.9776747,1,82,4872,3.33420801,81.09583376,1,0,1,37043,7.84386182,472,27.37166824,17.71347761,15.19000125,11.70323813,9.35681157,7.45002238,3.58351894,66.77871403,26.10732671,8.5,0.32210999,3.77777778,2.5625,2.57777778,1.02083333,0.58938776,0.49826389,0.39455782,0.358125,6.56E-06,22.42128289,12.14041701,8.86994416,5.61531136,3.78884044,2.45966639,607.20219352,4438.73214286,4442.41781371,4428.10505771,5993.29800499,5691.81804923,34.54628494,0.56212999,0.3291155,0.17866397,0.09790146,4.63689514,316.02525398,6,5,6,5,10,0,1,29,15,26,95,1,2,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,126,27,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,5,7,4,26,4.12879495,1.60635947,0.95876952,25.97474938,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.73429623,0.48230781,0.34137554,0.23483526,0.16141945,0.14433757,2.5,0.64216516,0.42911591,0.27689722,0.18924221,0.12918029,0.06454972,8.66666667,2.26617896,2.26566301,2.2659304,1.86907709,1.92445953,0,2.18410557,2.89384685,4.40577739,2.38962877,1.64384685,1.12993613,0.28867513,5.71391172,0.5,0,50,0.34126984,187,10.16666667,39,1,1.28734774,1.10538814,5.60115572,0,0,0,0,0,0,0,0,120.13585403,1.28703704,2.72916667,1,1.86189867,1.73333333,0.16666667,0,0.06349206,0.11111111,0,0,0,0,0,0,17.94043137,5.45833333,0.83333333,1.90636859,1.8,3.87120101,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,11.66998488,11.66998488,65.13576454,10.77675019,0.5,13,19,1,8.66666667,1,0,1,194,0.95617236,39,4.40577739,2.89384685,2.38962877,1.64384685,1.12993613,0.28867513,1.60943791,7.97222222,1.89301847,1,0,0.44444444,0.22222222,0,0,0,0,0,0,0.14433757,3.85299099,2.57469547,1.93828056,1.32469547,0.90426202,0.12909944,120.13585403,24.875,24.8817734,24.87826262,31.37531172,30.28897686,5.23629982,0.54444444,0.27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105,M129,Combretastatin_17b,0,"Synthesis, Biological Evaluation, and Molecular Docking of Combretastatin and ColchicineDerivatives and their hCE1-Activated Prodrugs as Antiviral Agents",EXT_B,none,none,recombinant,LC-UV,0,1,0,COc1c(OC)cc(cc1OC)/C=C\c2ccc(OC)c(c2)NCC[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)OC3CCCC3,1,4.371281963,-7.90928936,4.2677747129,-8.92433357,2.81,1.434,2.674,False,1.232661,1.3626848021,-0.557229,3.874249,-0.644536,0.574234,-0.497924,1.072158,43,17,45,17,4397,2,3,1538,745,210,33520,3,64,22,13,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,33034,240,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,118,0,0,0,0,0,0,292,0,0,0,0,0,0,0,0,0,0,0,0,0,22,11,17,271,232,8025,34.39992711,17.26531584,10.25062118,126.19856852,347.84446579,78.12930797,73.98408792,45.07481021,6.73281005,26.68872579,0,0,0,0.7291813,0.4595512,0.29675493,0.19197858,0.12531621,0.08291781,17.3255814,0.60710586,0.32832671,0.18361754,0.09743777,0.05536381,0.02836825,373.25581395,1.72502981,1.72349756,1.72469314,1.25216161,1.32181776,0,1.43468358,20.67980411,31.3547959,17.80529557,14.39839331,11.4037752,8.5405348,149.42130548,2.76798269,286.9206537,586,0.45479742,85721,184.2810039,52597,13.5,0.98498014,13.8122234,110.26452905,0,0,0,0,0,0,0,0,704.65277625,2.62912133,5.79163466,61.203894,10.37337293,8.88704319,0.21111111,0.00743717,0.07777778,0.04546441,0.04388889,0.02115885,0.01700368,0.01327035,0.00993502,0.00775015,131.95116476,53.98846759,0.39534884,1.95551256,1.8041958,28.83805054,1,60.94733946,34.77769789,0,13.78768368,9.08077751,0,37.09006409,5.74805738,0,0,59.57357123,66.70701194,232.0441776,184.89639546,1,95,7266,3.45874478,98.02261405,1,0,1,53161,8.70997388,539,31.3547959,20.67980411,17.80529557,14.39839331,11.4037752,8.5405348,5.19295685,80.23156671,28.24156295,9.5,0.34210999,4.66666667,2.90972222,2.85277778,1.35416667,0.98621315,0.78295068,0.57623142,0.38750772,5.5E-07,26.10555206,14.77470213,11.01705269,7.30783299,5.03810634,2.92192956,704.65277625,6667.71428571,6673.65557821,6669.09344281,9370.37955112,8855.6561318,38.90503386,0.56663898,0.33620641,0.17971968,0.09303012,5.13421593,400.31892375,598.325416432,43,487.368,124.58,5.071,254.2415760092,546.267901556,38,428.688,135.58,3.6698,223.1033851134,112.065339908,7,78.144,20.23,0.9213,39.4790628424,4.8745482056,5.4858722359,5.4285714286,6.70192783,3.9832844893,38,12,39,12,3244,2,2,1193,595,182,22355,2,58,18,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,22808,207,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,118,0,0,0,0,0,0,292,0,0,0,0,0,0,0,0,0,0,0,0,0,20,10,12,215,192,5707,31.12877365,15.35213343,9.31498086,100.22381914,274.56673068,78.12930797,94.34213787,36.05984817,6.73281005,26.68872579,0,0,0,0.7432082,0.46472208,0.30165084,0.19307189,0.12525252,0.08491312,15.65789474,0.59838789,0.31389708,0.1733065,0.08963112,0.04990665,0.02759107,300.36842105,2.2075178,2.20572457,2.21177137,1.66579098,1.74959862,0,1.80477939,18.12416122,28.24191173,15.68584391,12.35660127,9.51919189,7.55726735,149.89321971,2.64127424,115.90862162,550,0.48728021,67086,154.2914288,34398,13.5,0.94169123,12.57613386,93.84316636,0,0,0,0,0,0,0,0,616.74337966,2.79304726,5.29886649,49.89473684,9.47325351,8.11806543,0.23076923,0.00866263,0.08547009,0.04633621,0.04662768,0.02199074,0.01636202,0.01296296,0.00977016,0.00832849,116.37816109,51.07113175,0.31578947,1.89417169,1.72727273,24.27370235,1,67.27958709,34.77769789,0,18.79852397,9.08077751,0,37.09006409,5.74805738,0,0,47.90358634,55.03702706,166.90841305,174.11964527,1,85,5137.33333333,3.34953368,84.32872032,1,0,1,39738,7.76940015,493,28.24191173,18.12416122,15.68584391,12.35660127,9.51919189,7.55726735,3.58351894,69.23511761,27.74936496,9,0.35516784,4.44444444,2.6875,2.65777778,1.1875,0.75265306,0.58333333,0.43965734,0.358125,5.36E-06,22.73873997,12.24198594,9.01193812,5.7363915,3.79290525,2.45560495,616.74337966,4676.08333333,4680.00585406,4663.23786714,6349.65428096,6026.00933821,35.15814214,0.56751253,0.33600627,0.17556907,0.09583571,4.65405074,331.59269498,6,5,6,5,10,0,1,29,15,26,95,1,2,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,126,27,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,5,7,4,26,4.12879495,1.60635947,0.95876952,25.97474938,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.73429623,0.48230781,0.34137554,0.23483526,0.16141945,0.14433757,2.5,0.64216516,0.42911591,0.27689722,0.18924221,0.12918029,0.06454972,8.66666667,2.26617896,2.26566301,2.2659304,1.86907709,1.92445953,0,2.18410557,2.89384685,4.40577739,2.38962877,1.64384685,1.12993613,0.28867513,5.71391172,0.5,0,50,0.34126984,187,10.16666667,39,1,1.28734774,1.10538814,5.60115572,0,0,0,0,0,0,0,0,120.13585403,1.28703704,2.72916667,1,1.86189867,1.73333333,0.16666667,0,0.06349206,0.11111111,0,0,0,0,0,0,17.94043137,5.45833333,0.83333333,1.90636859,1.8,3.87120101,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,11.66998488,11.66998488,65.13576454,10.77675019,0.5,13,19,1,8.66666667,1,0,1,194,0.95617236,39,4.40577739,2.89384685,2.38962877,1.64384685,1.12993613,0.28867513,1.60943791,7.97222222,1.89301847,1,0,0.44444444,0.22222222,0,0,0,0,0,0,0.14433757,3.85299099,2.57469547,1.93828056,1.32469547,0.90426202,0.12909944,120.13585403,24.875,24.8817734,24.87826262,31.37531172,30.28897686,5.23629982,0.54444444,0.27749288,0.12599237,0.02262283,1.72624875,20.91393494,10,0,1,0,0,0,17,9,43,5,17,18,1,2,-2,1,2,1,0.0152305,-7.576,0,83.126,706.937,0,0.2036289999,140.635,122.355,88.148,951.076,829.391,-1.42,-4.305,0.641,-0.828,17.481,5.775,27.024,14.247,-5.64,57.964,930.697,28.819,0,0,9.45,0,0,2.25,0.7851582,1857.381,0,-7.966,2.81,1,1,-6.739,1.289,1.209,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,15
106,M130,Combretastatin_21b,0,"Synthesis, Biological Evaluation, and Molecular Docking of Combretastatin and ColchicineDerivatives and their hCE1-Activated Prodrugs as Antiviral Agents",EXT_B,none,none,recombinant,LC-UV,0,1,0,COc1c(OC)cc(cc1OC)/C=C\c2ccc(OC)c(c2)NC(=O)c3ccc(cc3)CN[C@@H](CC(C)C)C(=O)OC4CCCC4,1,3.8039994742,-8.93289185,4.063561123,-8.84536266,2.808,1.433,2.673,False,1.234225,1.3568445453,-0.620324,3.954826,-0.622252,0.587807,-0.486672,1.074479,46,23,49,23,5314,1,4,1812,863,230,42470,4,70,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,41078,265,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,125,0,0,0,0,0,0,244,0,0,0,0,0,0,0,0,0,0,0,0,0,24,12,23,311,270,9810,35.18383149,17.29940473,9.91080535,116.10711886,354.69485428,106.07541535,62.12464968,45.07481021,14.02726866,26.68872579,0,0,0,0.71855362,0.45378463,0.29174642,0.18850551,0.123866,0.08057419,18.76086957,0.60181049,0.32131633,0.17892671,0.09490927,0.05301344,0.0273458,426.52173913,1.50100203,1.49974729,1.50073325,1.11474831,1.17319088,0,1.19490657,22.235447,33.05346652,19.2552639,15.83446305,12.88206357,9.83005106,124.27875334,3.17296786,454.45056129,616,0.4369689,103940,203.47287176,69169,14,0.963949,13.2317248,120.5851036,0,0,0,0,0,0,0,0,724.79284283,1.92926707,6.22590001,74.4120983,11.14368173,9.47826087,0.20408163,0.00703821,0.07407407,0.03978175,0.04335714,0.02355072,0.01484598,0.01196581,0.01019388,0.00807969,140.70767185,47.53848697,0.5,2.00571834,1.86486486,32.01610437,1,53.31814472,29.68226657,0,8.21519483,9.08077751,0,31.34200671,5.08879384,0,0,77.36122229,82.58772416,213.28945773,214.82725449,1,100,8281.33333333,3.5889159,107.19258302,1,0,1,64682,8.49027758,592,33.05346652,22.235447,19.2552639,15.83446305,12.88206357,9.83005106,6.98471632,87.65407385,28.1054233,10,0.36598714,4.88888889,2.78472222,3.035,1.625,0.96498866,0.77777778,0.62182697,0.44438272,1.1E-07,27.68328249,15.74450041,11.80916316,7.97237863,5.51339818,3.33618776,724.79284283,7825.73214286,7832.27968029,7827.21679787,10732.91221945,10176.07809795,41.16911196,0.56891822,0.3374852,0.18278194,0.09572217,5.43724646,448.44088609,630.330501812,46,516.72,104.35,7.1338,271.7745522343,585.272986936,41,457.736,115.35,5.7326,240.6363613385,123.065339908,7,78.336,20.23,0.9213,39.4790628424,4.7557906018,5.8432393791,5.8571428571,5.70192783,6.2222945837,41,18,43,18,4041,1,3,1439,701,202,29081,3,64,22,13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,18,28945,232,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,125,0,0,0,0,0,0,244,0,0,0,0,0,0,0,0,0,0,0,0,0,22,11,18,247,238,7084,31.84705147,15.35903111,8.90510262,90.13236948,281.41711917,106.07541535,82.48269963,36.05984817,14.02726866,26.68872579,0,0,0,0.73025811,0.45766986,0.29544504,0.1889407,0.12366784,0.08147789,17.09756098,0.59308464,0.3072508,0.16903532,0.08768407,0.04797036,0.02650032,345.56097561,1.82795081,1.82652867,1.83171399,1.40558501,1.47266651,0,1.43444773,19.67980411,29.94058234,17.13581223,13.79267101,11.00643808,8.79961186,120.04687303,2.97798929,246.31220322,580,0.46785668,81727,173.18414255,45808,14,0.92175239,11.93024035,103.70288966,0,0,0,0,0,0,0,0,636.88344625,2.53780319,6.04467579,62.79714456,10.15321648,8.63902439,0.22093023,0.00743008,0.08045977,0.04003906,0.04580645,0.02471751,0.01581255,0.01231656,0.01079283,0.00955163,125.13466818,45.3640299,0.43902439,1.95336793,1.79562044,27.45175618,1,59.65039234,29.68226657,0,13.22603512,9.08077751,0,31.34200671,5.08879384,0,0,65.69123741,70.91773927,148.15369318,204.0505043,1,90,5954,3.44039691,93.55635195,1,0,1,48785,7.57619155,546,29.94058234,19.67980411,17.13581223,13.79267101,11.00643808,8.79961186,5.37527841,76.69407589,27.89844791,9.5,0.33435364,4.66666667,2.5625,2.84,1.45833333,0.85387755,0.65277778,0.52884858,0.439375,1.09E-06,24.3164704,13.21178422,9.80404859,6.40093713,4.26936189,2.8620341,636.88344625,5576.63690476,5581.05021594,5560.07997567,7396.3241064,7041.42973374,37.45911153,0.57000581,0.33732613,0.17893788,0.09782628,4.9596843,378.6473304,6,5,6,5,10,0,1,29,15,26,95,1,2,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,126,27,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,5,7,4,26,4.12879495,1.60635947,0.95876952,25.97474938,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.73429623,0.48230781,0.34137554,0.23483526,0.16141945,0.14433757,2.5,0.64216516,0.42911591,0.27689722,0.18924221,0.12918029,0.06454972,8.66666667,2.26617896,2.26566301,2.2659304,1.86907709,1.92445953,0,2.18410557,2.89384685,4.40577739,2.38962877,1.64384685,1.12993613,0.28867513,5.71391172,0.5,0,50,0.34126984,187,10.16666667,39,1,1.28734774,1.10538814,5.60115572,0,0,0,0,0,0,0,0,120.13585403,1.28703704,2.72916667,1,1.86189867,1.73333333,0.16666667,0,0.06349206,0.11111111,0,0,0,0,0,0,17.94043137,5.45833333,0.83333333,1.90636859,1.8,3.87120101,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,11.66998488,11.66998488,65.13576454,10.77675019,0.5,13,19,1,8.66666667,1,0,1,194,0.95617236,39,4.40577739,2.89384685,2.38962877,1.64384685,1.12993613,0.28867513,1.60943791,7.97222222,1.89301847,1,0,0.44444444,0.22222222,0,0,0,0,0,0,0.14433757,3.85299099,2.57469547,1.93828056,1.32469547,0.90426202,0.12909944,120.13585403,24.875,24.8817734,24.87826262,31.37531172,30.28897686,5.23629982,0.54444444,0.27749288,0.12599237,0.02262283,1.72624875,20.91393494,9,0,0,0,1,0,23,8,46,5,23,16,1,9,-2,1,2,2,0.0120258,-8.384,0,86.25,768.105,0,5.58811141371209E-06,204.032,107.611,88.88,375.746,189.995,-1.081,-7.601,1.544,-2.917,20.028,7.133,28.877,12.506,-8.136,66.323,1058.387,0,0,0,9,0,0,2,0.7299359,2019.047,0,-8.503,2.808,1,1,-7.24,1.23,1.239,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,1,14
107,57892870,Atorvastatin Ethyl Ester,0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,64.66,recombinant,LC-UV,0,1,0,c1ccccc1NC(=O)c(c2C(C)C)c(-c3ccccc3)c(-c4ccc(F)cc4)n2CC[C@@H](O)C[C@@H](O)CC(=O)OCC,1,7.254662294,-6.64674091,4.1863920027,-9.00079346,2.591,1.352,2.424,False,1.233532,1.3488122256,-0.203553,4.282278,-0.671852,0.60302,-0.48772,1.09074,43,23,46,23,4391,2,4,1249,595,218,26557,4,68,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,26143,254,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,18,9,23,191,290,6302,31.84891697,14.89046593,8.05923792,74.86408922,288.59040318,156.25861594,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71935224,0.44975608,0.29373463,0.17514138,0.11031799,0.06761018,13.8372093,0.57662415,0.31847027,0.17181624,0.08813502,0.04707697,0.02531454,293.11627907,1.98077311,1.9791327,1.98094504,1.56718652,1.63770381,0,1.58196133,20.6887796,30.93214617,18.50528169,14.36159307,12.68656897,10.20913753,138.47669327,1.7631152,322.11284262,584,0.41608604,74181,202.76208497,31239,14,0.95541081,11.02895844,105.5798165,0,0,0,0,0,0,0,0,643.31588933,2.3824618,7.11339092,55.39102217,7.88735759,6.97895903,0.17391304,0.00687657,0.05996473,0.05861928,0.04524929,0.024073,0.01691031,0.01322918,0.01011219,0.00713845,129.16205816,58.47745531,0.53488372,2.0061179,1.85611511,29.93666283,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,82.09364627,167.52299912,168.37965043,1,93.5,5498.8,3.10555662,106.50117077,1,0,1,43882,4.73165206,562,30.93214617,20.6887796,18.50528169,14.36159307,12.68656897,10.20913753,6.98471632,85.90833617,25.54834618,8,0.39884093,3.77777778,3.98611111,3.52944444,2.07027778,1.58956916,1.21708475,0.82919974,0.49969136,3.2E-07,24.79483861,14.64963236,10.82442341,7.22707197,5.4138521,3.82249517,643.31588933,5079.41071429,5083.77532496,5078.67124509,6526.91194038,6229.19825595,37.35126864,0.57057032,0.32379089,0.18794012,0.10898171,4.81890317,453.49234254,586.284300568,43,477.856,100.79,6.7921,251.506519653,579.25808582,41,451.488,111.79,6.3136,238.4573239469,81.03403978,4,46.16,20.23,-0.0014,21.3900676527,7.1483303485,9.7809358752,10.25,5.5259515571,-4509.7142857141,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.89391255,13.52072917,7.36388026,56.84219229,247.88055034,156.25861594,86.03049088,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56406578,0.31075757,0.17070723,0.08771773,0.04645643,0.02499188,262.53658537,2.05370219,2.05197215,2.059511,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,130.93996241,1.69185009,284.16501643,568,0.42521354,68103,191.42978133,24904,14,0.93227271,9.8582316,98.71868117,0,0,0,0,0,0,0,0,595.92722747,2.80798808,7.04831457,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,58.62336916,0.56097561,2.00641681,1.84962406,28.55036847,1,45.65074636,12.90952641,0,23.24771568,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,71.48259139,143.09708741,144.68486725,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,38924,3.98377203,544,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.12669714,13.6733331,10.41314078,6.92970052,5.20312009,3.69879774,595.92722747,4281.2202381,4284.96890454,4263.54880893,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,7,0,0,0,0,0,23,5,43,0,23,13,1,6,-2,1,2,1,0.0097652,-9.707,0,134.28,362.114,0,6.72439685381366E-06,456.066,108.907,95.217,527.861,447.582,-1.762,-7.993,1.708,-1.14,20.442,7.764,28.731,13.014,-9.801,64.77,999.274,0,46.814,46.814,6.9,0,0,2,0.7350971,1871.959,1,-8.346,2.591,1,1,-9,1.156,1.128,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,1,12
108,M136,Atorvastatin Propyl Ester,0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,14.37,recombinant,LC-UV,0,1,0,c1ccccc1NC(=O)c(c2C(C)C)c(-c3ccccc3)c(-c4ccc(F)cc4)n2CC[C@@H](O)C[C@@H](O)CC(=O)OCCC,1,8.8979286354,-6.85249043,4.2356292331,-9.07241344,2.607,1.36,2.461,False,1.233402,1.3487010121,-0.147304,4.29262,-0.703102,0.618301,-0.529311,1.147612,44,23,47,23,4764,2,4,1355,645,222,28728,4,69,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,28284,258,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,23,202,322,6826,32.82794493,15.58857943,8.52458734,80.69908166,304.87434431,156.25861594,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71907393,0.4508251,0.2946693,0.17627223,0.10988238,0.06877831,14.65909091,0.57958967,0.3223326,0.17562301,0.08902314,0.0471445,0.02561485,310.27272727,1.93884012,1.9372585,1.93897765,1.52626248,1.59554848,0,1.55998258,21.1887796,31.63925295,18.85883508,14.63059547,12.74635555,10.52308145,145.20013993,1.85640496,343.50155787,588,0.410323,77662,208.18789778,35171,14,0.96699781,11.63047789,109.11055938,0,0,0,0,0,0,0,0,665.4348229,2.38217835,7.13514439,59.2768595,8.1940008,7.21564482,0.17021277,0.00676002,0.05902778,0.05776973,0.04568917,0.02352588,0.01716195,0.01294771,0.01028784,0.00694016,132.16205816,59.44242146,0.52272727,2.00597865,1.85915493,30.62981001,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,102.98376888,77.31758384,183.80694025,168.37965043,0.9,95.5,5995.8,3.16089917,108.70836182,1,0,1,46706,5.13270979,566,31.63925295,21.1887796,18.85883508,14.63059547,12.74635555,10.52308145,6.98471632,87.6723674,25.96545303,8,0.39884093,3.77777778,3.98611111,3.60944444,2.07027778,1.63038549,1.21708475,0.85389109,0.49969136,2.2E-07,25.50194539,15.14963236,11.23987242,7.38892062,5.46876199,3.91907173,665.4348229,5542.50595238,5547.17853518,5541.81700097,7160.14421039,6831.40428503,38.17764521,0.56896645,0.32161779,0.18535181,0.11067059,4.91533111,464.74307312,600.299950632,44,490.456,100.79,7.1822,257.8714617674,579.25808582,41,451.424,111.79,6.3136,238.4573239469,95.049689844,5,59.24,20.23,0.3887,27.7550097671,6.0942659231,7.6202565834,8.2,5.5259515571,16.2428608181,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.89391255,13.52072917,7.36388026,56.84219229,247.88055034,156.25861594,86.03049088,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56406578,0.31075757,0.17070723,0.08771773,0.04645643,0.02499188,262.53658537,2.05370219,2.05197215,2.059511,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,130.93996241,1.69185009,284.16501643,568,0.42521354,68103,191.42978133,24904,14,0.93227271,9.8582316,98.71868117,0,0,0,0,0,0,0,0,595.92722747,2.80798808,7.04831457,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,58.62336916,0.56097561,2.00641681,1.84962406,28.55036847,1,45.65074636,12.90952641,0,23.24771568,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,71.48259139,143.09708741,144.68486725,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,38924,3.98377203,544,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.12669714,13.6733331,10.41314078,6.92970052,5.20312009,3.69879774,595.92722747,4281.2202381,4284.96890454,4263.54880893,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,4,0,3,0,4,0,0,14,10,10,19,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,4,2,10,3.96103896,2.96103896,4.0015795,23.85688937,56.99379398,15.87252925,5.01084028,0,0,0,0,0,0,0.85355339,0.63807119,0.5,0.5,0,0,2.5,0.71535679,0.50777818,0.3618034,0.2236068,0,0,5,2.10663654,2.10578821,2.10622783,1.5227258,1.59628333,8,1.97474487,1.91421356,3.41421356,1,0.5,0,0,2.21268351,0.5,-2.49877473,34,0.27777778,55,4.33333333,15,1,1.52333455,2.93219767,2.76042248,1,0,0,0,0,0,0,0,101.73405288,1.18055556,1.875,1,1.82574186,1.66666667,0.16666667,0,0.11111111,0,0,0,0,0,0,0,12.19238816,3.75,0,1.41421356,1.33333333,1.38629436,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,10.61105488,5.83499244,48.12069489,16.28394114,0.5,9,10,1,3.83333333,0,0,0,86,1.70710678,16,3.41421356,1.91421356,1,0.5,0,0,0,3.61111111,1.89301847,0.5,0,0.22222222,0,0,0,0,0,0,0,0.5,2.86142716,1.52333455,0.7236068,0.2236068,0,0,101.73405288,9.375,9.378763,9.37681257,12.98628429,12.38276492,3.16090075,0.41666667,0.16666667,0,0,1.33419873,6.78174419,7,0,0,0,0,0,23,5,44,0,23,14,1,6,-2,1,2,1,0.0094137,-9.995,0,127.779,412.771,0,3.31584844110106E-06,449.217,104.047,100,608.376,521.807,-1.782,-8.111,1.849,-0.948,21.109,8.232,29.192,12.792,-10.31,66.801,1036.581,0,46.814,46.814,6.9,0,0,2,0.7258076,1940.391,1,-7.625,2.607,1,1,-8.3,1.145,1.142,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,2,12
109,127029804,"Butyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,14.35,recombinant,LC-UV,0,1,0,c1ccccc1NC(=O)c(c2C(C)C)c(-c3ccccc3)c(-c4ccc(F)cc4)n2CC[C@@H](O)C[C@@H](O)CC(=O)OCCCC,1,6.82,-5.9425,10.72,-6.1,2.615,1.365,2.477,False,1.225858,1.3572371053,-0.475162,4.056096,-0.659339,0.607632,-0.512145,1.119777,45,23,48,23,5158,2,4,1463,696,226,31087,4,70,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,30607,262,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,20,10,23,214,354,7394,33.80790021,16.29505227,8.98801642,86.5340741,321.15828545,156.25861594,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71880799,0.45184958,0.29557521,0.17714995,0.11056897,0.06860621,15.46666667,0.58242338,0.32603401,0.1783604,0.09146056,0.04771971,0.02570064,328.62222222,1.89490841,1.89339131,1.89501604,1.4866813,1.5544114,0,1.53614331,21.6887796,32.34635974,19.21238847,14.88059547,12.93656897,10.56535694,151.38580911,1.96740741,366.43632086,592,0.40438627,81443,213.51011507,39671,14,0.97810202,12.24225558,112.69973479,0,0,0,0,0,0,0,0,687.55375648,2.38239094,7.15439855,63.51901235,8.52494853,7.46868687,0.16666667,0.00653838,0.05811966,0.05694444,0.04511806,0.02388577,0.0168081,0.01314037,0.01004578,0.00711906,135.16205816,60.14532254,0.51111111,2.0058456,1.86206897,31.32295719,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,108.81876132,77.31758384,200.09088139,168.37965043,1,97.5,6536.8,3.25529303,110.86710904,1,0,1,49768,5.5521979,570,32.34635974,21.6887796,19.21238847,14.88059547,12.93656897,10.56535694,6.98471632,89.40732014,26.3865872,8,0.39884093,3.77777778,3.98611111,3.60944444,2.12583333,1.63038549,1.24833475,0.85389109,0.51969136,1.6E-07,26.20905218,15.64963236,11.59342581,7.68268743,5.58320627,3.95789888,687.55375648,6049.60119048,6054.58174539,6048.96275686,7837.3764804,7477.61031411,39.01430053,0.56743386,0.31949718,0.18316342,0.10844085,5.01488731,475.73527827,574.170701032,40,432.808,131.17,4.98862,232.4370184605,545.1321244519,38,406.464,145,3.17542,219.3878227544,46.041864812,3,42.36,20.23,-0.0014,19.8984268944,11.8399227894,9.5954674221,12.6666666667,7.1675729115,-2268.1571428571,38,23,41,23,2898,2,4,1118,529,202,21282,4,60,28,15,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,20710,235,0,0,0,0,0,0,21,6,0,0,0,53,129,0,111,159,0,0,0,40,93,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,18,9,23,183,210,4926,27.09654958,10.80748149,6.50065739,50.92101873,168.43031269,91.04241706,84.46268391,19.80703407,63.21351443,9.20829822,11.23144362,0,7.97762443,0.72663566,0.43660746,0.29681084,0.17909172,0.11064866,0.07186194,13.92105263,0.54135254,0.28147325,0.14761605,0.07761048,0.03999817,0.02139067,259.26315789,1.92640275,1.91762818,1.9277875,1.26760704,1.35512445,0,1.39623718,17.90090581,27.61215522,17.80865034,13.25278741,10.73292046,8.98274271,108.87961184,2.14404432,265.56849317,662.60493827,0.53966598,74279.88888889,166.87878421,25595,16.72530864,0.84441974,7.70645942,91.3592337,0,17.1500058,0,0,0,0,0,0,489.14434137,6.09319171,6.30360717,44.43767313,8.11229859,7.00711238,0.26829268,0.00894389,0.07777778,0.04953704,0.04732079,0.02753175,0.02300625,0.01786836,0.01073053,0.00865691,117.17906854,73.89566165,0.60526316,1.98562397,1.80237154,26.06546182,1,55.60836224,26.97334127,10.35102519,9.57193682,0,2.40865909,10.99798728,7.07442487,70.58300891,0,73.55337502,46.53281979,73.33578724,119.30361945,1,86.83333333,4023.73333333,3.22177703,91.96613738,1,0,1,39020.49382716,5.50308815,612.11111111,28.11215522,18.18958094,18.21689863,13.51497611,10.95233656,9.26258903,6.98471632,75.05397289,25.48990988,11,0.36669932,4.66666667,2.97222222,2.93388889,1.92722222,1.5184127,1.07210176,0.54725687,0.406875,2.19E-06,20.57139664,11.54040316,8.85696327,5.74317584,3.87982285,2.6738339,506.29434716,3585.27861144,3606.10310119,3581.77898513,5441.51242892,5079.62413432,34.299789,0.59949875,0.32918152,0.1685999,0.10089632,4.55063497,375.97454683,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,7,0,0,0,0,0,23,5,45,0,23,15,1,5,-2,1,2,1,0.0099015,-10.284,0,112.982,388.648,0,8.67931938786615E-05,437.086,90.598,100,840.415,739.746,-1.59,-7.774,1.604,-0.622,19.968,7.838,27.768,12.266,-9.228,62.954,985.511,0,46.795,46.795,6.9,0,0,2,0.7430394,1863.213,1,-7.959,2.503,1,1,-7.841,1.262,1.297,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,12
110,M137,"pentyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,10,recombinant,LC-UV,0,1,0,c1ccccc1NC(=O)c(c2C(C)C)c(-c3ccccc3)c(-c4ccc(F)cc4)n2CC[C@@H](O)C[C@@H](O)CC(=O)OCCCCC,1,6.7195472318,-6.86071157,14.0842270998,-9.22177315,2.62,1.368,2.485,False,1.232232,1.349161258,-0.441585,4.176416,-0.626982,0.610653,-0.492901,1.103554,46,23,49,23,5572,2,4,1575,749,230,33638,4,71,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,33116,266,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,23,227,386,8007,34.78872267,17.00955339,9.47301536,92.36906654,337.44222659,156.25861594,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71855362,0.45283224,0.29645366,0.17800701,0.11113005,0.06903134,16.2826087,0.58513389,0.32958433,0.18101484,0.09332573,0.04907568,0.02605692,348.13043478,1.84997324,1.84852383,1.85005509,1.44863229,1.51457923,0,1.51104063,22.1887796,33.05346652,19.56594186,15.13059547,13.11334566,10.69985814,157.36793798,2.07750473,390.87431065,596,0.3985955,85528,218.75295874,44784,14,0.988753,12.86392687,116.34188318,0,0,0,0,0,0,0,0,709.67269006,2.38280889,7.17156076,67.75614367,8.87709967,7.73623188,0.16326531,0.00669951,0.05723906,0.05614241,0.04456104,0.02362037,0.01705308,0.01286943,0.01021608,0.00692922,138.16205816,60.82019817,0.5,2.00571834,1.86486486,32.01610437,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,114.65375376,77.31758384,216.37482252,168.37965043,0.90909091,99.5,7122.8,3.30638411,112.99135147,1,0,1,53072,5.98963219,574,33.05346652,22.1887796,19.56594186,15.13059547,13.11334566,10.69985814,6.98471632,91.12210643,26.81080906,8,0.41536986,3.77777778,3.98611111,3.60944444,2.12583333,1.67120181,1.24833475,0.87858245,0.51969136,1.1E-07,26.91615896,16.14963236,11.9469792,7.93268743,5.79093077,4.0388232,709.67269006,6601.69642857,6606.9849556,6601.10851274,8559.60875042,8168.81634319,39.85756831,0.56596791,0.31798637,0.18175209,0.10712501,5.1165584,486.53088954,628.33125076,46,516.264,100.79,7.9624,270.6013459962,582.25808582,41,451.224,111.79,6.3136,238.4573239469,125.080989972,7,85.104,20.23,1.1689,40.4848939959,4.6550485885,5.3020304569,5.8571428571,5.5259515571,5.401317478,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.89391255,13.52072917,7.36388026,56.84219229,247.88055034,156.25861594,86.03049088,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56406578,0.31075757,0.17070723,0.08771773,0.04645643,0.02499188,262.53658537,2.05370219,2.05197215,2.05983065,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,130.93996241,1.69185009,284.16501643,568,0.42521354,68103,191.42978133,24904,14,0.93227271,9.8582316,98.71868117,0,0,0,0,0,0,0,0,595.92722747,2.80798808,7.04831457,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,58.62336916,0.56097561,2.00641681,1.84962406,28.55036847,1,45.65074636,12.90952641,0,23.24771568,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,71.48259139,143.09708741,144.68486725,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,38924,3.98377203,544,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.12669714,13.6733331,10.41314078,6.92970052,5.20312009,3.69879774,595.92722747,4281.2202381,4284.96890454,4262.58710537,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,6,0,5,0,16,0,0,38,24,18,85,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,128,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,0,9,6,35,5.96103896,4.96103896,5.29875826,35.52687425,89.56167625,15.87252925,5.01084028,0,0,0,0,0,0,0.80473785,0.58284271,0.4267767,0.31903559,0.25,0.25,4,0.71260679,0.50466691,0.35767839,0.25388909,0.1809017,0.1118034,11.66666667,2.40714912,2.40672581,2.4069452,2.06509405,2.1146818,20,2.33909231,2.91421356,4.82842712,1.70710678,0.95710678,0.5,0.25,6.39567955,0.66666667,-5.54268722,42,0.23722222,185,8.7,70,1,1.51400073,4.92882442,6.34345291,0.91829583,0,0,0,0,0,0,0,145.97192003,1.145,2.19736111,2.22222222,2.64575131,2.33333333,0.1,0,0.05555556,0.04166667,0.04,0,0,0,0,0,18.19238816,4.63611111,0,1.58740105,1.5,2.77258872,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,22.28103976,5.83499244,80.68857716,16.28394114,0.66666667,13,35,1.5849625,7.1,0,0,0,212,2.48803387,24,4.82842712,2.91421356,1.70710678,0.95710678,0.5,0.25,0,6.49833333,3.09434702,0.5,0,0.22222222,0.125,0.08,0,0,0,0,0,0.25,4.27564072,2.52333455,1.43071358,0.76166727,0.3618034,0.1118034,145.97192003,33.875,33.8817734,33.87826262,40.37531172,39.28897686,5.96891188,0.44444444,0.21428571,0.08888889,0.03333333,1.67761378,15.05183238,7,0,0,0,0,0,23,5,46,0,23,16,1,8,-2,1,2,1,0.0091693,-10.573,0,103.099,475.485,0,9.48467739752004E-06,438.816,101.174,100,1042.833,934.3,-1.584,-8.03,2.004,-0.338,21.602,8.941,29.603,12.179,-10.484,68.863,1064.214,0,46.814,46.814,6.9,0,0,2,0.7277205,2026.483,1,-7.245,2.62,1,1,-8.887,1.133,1.151,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,4,12
111,M138,"hexyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,8,recombinant,LC-UV,0,1,0,c1ccccc1NC(=O)c(c2C(C)C)c(-c3ccccc3)c(-c4ccc(F)cc4)n2CC[C@@H](O)C[C@@H](O)CC(=O)OCCCCCC,1,6.6172920443,-6.1879034,4.1985279563,-8.69739342,2.623,1.369,2.49,False,1.233532,1.3480523914,-0.418654,4.201534,-0.633799,0.613073,-0.503479,1.116552,47,23,50,23,6005,2,4,1689,803,234,36385,4,72,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,35815,270,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,22,11,23,241,418,8666,35.77035729,17.73176816,9.95559356,98.20405898,353.72616772,156.25861594,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71831007,0.45377559,0.2973059,0.17884413,0.1116817,0.06939012,17.08510638,0.58772906,0.33299265,0.18359004,0.09514753,0.0501488,0.02683145,368.76595745,1.80480921,1.80342872,1.80486899,1.41222894,1.47624217,0,1.48516386,22.6887796,33.7605733,19.91949525,15.38059547,13.29012236,10.82485814,163.28048504,2.21819828,416.77624181,600,0.39263888,89921,223.9336812,50556,14,0.99897794,13.49514218,120.03212638,0,0,0,0,0,0,0,0,731.79162363,2.38330272,7.18695438,72.4545043,9.2476464,8.01665125,0.16,0.00649015,0.05638474,0.05536265,0.04401762,0.02336081,0.01688083,0.01305699,0.00998389,0.0071012,141.16205816,61.35011144,0.4893617,2.0055965,1.86754967,32.70925156,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,120.4887462,77.31758384,232.65876366,168.37965043,1,101.5,7754.8,3.40455534,115.08989091,1,0,1,56622,6.44402571,578,33.7605733,22.6887796,19.91949525,15.38059547,13.29012236,10.82485814,6.98471632,92.82214696,27.23733261,8,0.41536986,3.77777778,3.98611111,3.60944444,2.12583333,1.67120181,1.27958475,0.87858245,0.53969136,8E-08,27.62326574,16.64963236,12.30053259,8.18268743,5.96770747,4.18570661,731.79162363,7199.79166667,7205.38816581,7199.25426863,9327.84102043,8906.02237228,40.70442632,0.56456434,0.31653986,0.18039858,0.10591603,5.21969881,497.17271339,642.346900824,47,526.272,100.79,8.3525,276.9662881106,582.25808582,41,451.28,111.79,6.3136,238.4573239469,139.096640036,8,98.112,20.23,1.559,46.8498361103,4.1859967694,4.5996412264,5.125,5.5259515571,4.0497754971,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.89391255,13.52072917,7.36388026,56.84219229,247.88055034,156.25861594,86.03049088,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56406578,0.31075757,0.17070723,0.08771773,0.04645643,0.02499188,262.53658537,2.05370219,2.05197215,2.05983065,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,130.93996241,1.69185009,284.16501643,568,0.42521354,68103,191.42978133,24904,14,0.93227271,9.8582316,98.71868117,0,0,0,0,0,0,0,0,595.92722747,2.80798808,7.04831457,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,58.62336916,0.56097561,2.00641681,1.84962406,28.55036847,1,45.65074636,12.90952641,0,23.24771568,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,71.48259139,143.09708741,144.68486725,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,38924,3.98377203,544,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.12669714,13.6733331,10.41314078,6.92970052,5.20312009,3.69879774,595.92722747,4281.2202381,4284.96890454,4262.58710537,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,7,0,6,0,28,0,0,54,33,22,146,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,204,20,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,0,12,9,56,6.96103896,5.96103896,5.96103896,41.36186669,105.84561738,15.87252925,5.01084028,0,0,0,0,0,0,0.79079056,0.56903559,0.41213203,0.3017767,0.22559223,0.1767767,4.71428571,0.71182107,0.50388909,0.35685339,0.25291682,0.1795267,0.12791682,16,2.49930917,2.49898914,2.499155,2.23070954,2.27092715,29,2.44747289,3.41421356,5.53553391,2.06066017,1.20710678,0.6767767,0.35355339,9.13617093,0.89795918,-7.49804044,46,0.21347222,290,11.15,126,1,1.51166727,5.92786064,8.35974651,0.86312057,0,0,0,0,0,0,0,168.09085361,1.13888889,2.29288265,2.85714286,3.05505046,2.66666667,0.08333333,0,0.04444444,0.03125,0.02666667,0.02777778,0,0,0,0,21.19238816,4.91388889,0,1.64067071,1.55555556,3.4657359,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,28.1160322,5.83499244,96.9725183,16.28394114,1,15,56,1.95021206,8.81428571,0,0,0,312,2.88509562,28,5.53553391,3.41421356,2.06066017,1.20710678,0.6767767,0.35355339,0,7.98972222,3.62746501,0.5,0,0.22222222,0.125,0.08,0.05555556,0,0,0,0,0.1767767,4.9827475,3.02333455,1.78426697,1.01166727,0.53858009,0.25583364,168.09085361,54.625,54.6332786,54.62898765,62.56982544,61.24208283,7.29714251,0.45238095,0.21938776,0.09659864,0.04285714,1.84000452,19.78207923,7,0,0,0,0,0,23,5,47,0,23,17,1,9,-2,1,2,1,0.0086635,-10.863,0,125.579,505.963,0,5.45338229496798E-07,447.987,104.937,100,638.311,549.602,-2.015,-8.39,2.206,-0.624,23.012,9.373,30.718,12.323,-11.448,71.983,1126.341,0,46.812,46.812,6.9,0,0,2,0.7081987,2118.313,1,-4.927,2.623,2,1,-8.323,1.178,1.15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,5,12
112,142859381,"2-Methylpropyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,15.05,recombinant,LC-UV,0,1,0,c1ccccc1NC(=O)c2c(C(C)C)n(c(-c3ccc(F)cc3)c2-c4ccccc4)CC[C@@H](O)C[C@@H](O)CC(=O)OCC(C)C,1,7.2557765952,-7.46935415,4.514335167,-8.95448303,2.623,1.368,2.498,False,1.232207,1.3480636075,-0.516024,4.14741,-0.664717,0.594023,-0.506944,1.100967,45,23,48,23,5119,2,4,1392,664,228,30903,4,70,27,15,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,30433,264,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,23,213,313,7352,33.80790021,15.77299372,8.98801642,86.5340741,321.15828545,156.25861594,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.72243325,0.44884628,0.29830006,0.17639208,0.10950103,0.06921525,14.75555556,0.58604864,0.32303072,0.18327669,0.08927858,0.04711519,0.02569989,326.75555556,1.90494664,1.90341389,1.90505478,1.4927243,1.56102773,0,1.54293528,21.54462165,32.50949644,19.68780367,14.81693487,12.81162082,10.72836338,152.98316773,1.90518519,364.08190808,594,0.4301066,81147,214.11371059,39106,14,0.96909215,11.85003995,112.60584256,0,0,0,0,0,0,0,0,687.55375648,2.39115416,7.15541638,62.51753086,8.46024572,7.42626263,0.1875,0.00664735,0.06060606,0.05694444,0.04711806,0.02300309,0.01783352,0.01267797,0.01075326,0.00702286,134.29711045,60.26426589,0.51111111,1.99306326,1.83673469,31.03527512,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,113.59482375,72.5415214,200.09088139,168.37965043,0.9,97.5,6494.8,3.18317942,111.24888621,1,0,1,49538,5.52662596,572,32.50949644,21.54462165,19.68780367,14.81693487,12.81162082,10.72836338,6.98471632,89.68639862,28.17585001,9,0.39884093,4,3.98611111,3.76944444,2.07027778,1.71201814,1.21708475,0.90327381,0.51969136,1.8E-07,26.37218888,15.50547441,12.09626179,7.49940107,5.51247739,3.98348281,687.55375648,6007.60119048,6012.58174539,6006.96275686,7795.3764804,7435.61031411,38.95741132,0.57521164,0.31760204,0.18044725,0.10976655,4.98136228,477.43385848,614.315600696,45,503.376,100.79,7.4282,264.2364038818,582.25808582,41,450.768,111.79,6.3136,238.4573239469,111.065339908,6,71.816,20.23,0.6347,34.1199518815,5.2424823649,6.2767071405,6.8333333333,5.5259515571,9.9473767134,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.89391255,13.52072917,7.36388026,56.84219229,247.88055034,156.25861594,86.03049088,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56406578,0.31075757,0.17070723,0.08771773,0.04645643,0.02499188,262.53658537,2.05370219,2.05197215,2.05983065,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,130.93996241,1.69185009,284.16501643,568,0.42521354,68103,191.42978133,24904,14,0.93227271,9.8582316,98.71868117,0,0,0,0,0,0,0,0,595.92722747,2.80798808,7.04831457,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,58.62336916,0.56097561,2.00641681,1.84962406,28.55036847,1,45.65074636,12.90952641,0,23.24771568,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,71.48259139,143.09708741,144.68486725,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,38924,3.98377203,544,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.12669714,13.6733331,10.41314078,6.92970052,5.20312009,3.69879774,595.92722747,4281.2202381,4284.96890454,4262.58710537,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,5,0,4,0,11,0,0,19,13,16,36,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,68,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,5,4,18,4.96103896,2.21349798,3.96103896,29.69188181,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.85689141,0.5675139,0.45052379,0.40824829,0,0,2.6,0.74633413,0.46979415,0.39410526,0.18257419,0,0,7.2,2.66468403,2.66389093,2.66430195,2.07961237,2.15802039,11,2.53953886,2.27005561,4.28445705,1.80209514,0.81649658,0,0,4.62219992,0.48,-3.48876047,40,0.48611111,92,6.66666667,28,1,1.40938245,2.19624994,4.23754374,1.37095059,0,0,0,0,0,0,0,123.85298645,1.19444444,2.14351852,1.36,1.94935887,1.8,0.375,0,0.11111111,0,0,0,0,0,0,0,14.32744044,4.28703704,0,1.43096908,1.30434783,1.79175947,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,21.22210975,1.05893001,64.40463603,16.28394114,0.5,11,18,0.97095059,5.66666667,0,0,0,128,1.54200312,22,4.28445705,2.27005561,1.80209514,0.81649658,0,0,0,5.22222222,2.80360216,1.5,0,0.44444444,0,0,0,0,0,0,0,0.40824829,3.73167065,1.87917659,1.57642104,0.36514837,0,0,123.85298645,17.125,17.1302682,17.1275376,22.180798,21.33587089,4.30149493,0.51666667,0.2,0,0,1.40069318,11.50535617,7,0,0,0,0,0,23,5,45,0,23,14,1,4,-2,1,2,1,0.0105886,-10.284,0,143.09,331.847,0,0.0001721751,412.428,102.88,92.879,435.485,310.066,-1.701,-6.797,1.693,-1.36,19.531,7.62,29.522,12.365,-8.193,63.586,921.563,0,34.197,34.197,6.9,0,0,2,0.7961998,1868.843,1,-7.828,2.623,1,1,-8.415,1.139,1.174,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,2,12
113,M139,"2,2,2-trifluoroethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,14.32,recombinant,LC-UV,0,1,0,c1ccccc1NC(=O)c2c(C(C)C)n(c(-c3ccc(F)cc3)c2-c4ccccc4)CC[C@@H](O)C[C@@H](O)CC(=O)OCC(F)(F)F,1,6.9653380392,-7.24211931,14.3427622863,-9.15190792,2.621,1.367,2.493,False,1.233509,1.3484566882,-0.543183,4.166452,-0.679805,0.606508,-0.477162,1.08367,46,23,49,23,5456,2,4,1429,683,236,33082,4,71,29,16,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,32590,272,0,0,0,0,0,0,0,57,0,0,0,0,93,0,4,74,0,0,0,0,176,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,23,224,304,7880,34.59758802,15.34222033,9.37894213,64.25303434,266.57315056,156.25861594,65.67244093,9.01496204,62.93439263,10.99134296,10.55059766,0,16.97040092,0.72678579,0.44561686,0.30168032,0.17608536,0.10909476,0.06935931,14.84782609,0.55279852,0.30332705,0.16369947,0.08610078,0.04589144,0.02474079,342.60869565,1.88670623,1.88467405,1.88770596,1.43239067,1.50862791,0,1.53019121,21.83522621,33.43214617,20.81594186,14.9672555,12.87318203,10.88941089,168.32094195,1.94801512,383.90499557,746,0.46134648,117630,220.5395234,43044,18.5,0.90998116,11.53921344,116.06932826,0,0,0,0,0,0,0,0,663.21893799,5.94176862,7.1050055,64.90548204,8.69271448,7.61352657,0.21428571,0.00680934,0.06119163,0.05790297,0.04851166,0.02310688,0.01849125,0.01273811,0.01120772,0.0071012,138.29073782,82.53691866,0.5,1.9757219,1.80983607,31.32295719,1,39.31849873,12.90952641,7.41084205,18.2368754,9.08077751,2.40865909,31.34200671,22.05919476,52.53135616,0,92.372714,71.48259139,143.09708741,160.96880838,0.9,104,6995.8,3.19453091,114.12274393,1,0,1,62026,5.90422039,652,33.43214617,21.83522621,20.81594186,14.9672555,12.87318203,10.88941089,6.98471632,91.95042985,30.24795184,10.5,0.41536986,4.22222222,4.11111111,3.92944444,2.12583333,1.79365079,1.24833475,0.95265653,0.53969136,1.6E-07,25.42873203,14.86302568,11.29526342,7.3185666,5.41518999,3.8843038,663.21893799,6430.19642857,6438.1327056,6425.00975311,8720.9399892,8233.96466439,39.70069551,0.58299689,0.31300331,0.17574814,0.10808864,5.02653878,491.55664092,640.256035132,46,499.304,100.79,7.3345,264.0031258618,582.25808582,41,451.464,111.79,6.3136,238.4573239469,137.005774344,7,67.544,20.23,0.541,33.8866738615,4.2498798945,6.6839985787,5.8571428571,5.5259515571,11.6702402957,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.89391255,13.52072917,7.36388026,56.84219229,247.88055034,156.25861594,86.03049088,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56406578,0.31075757,0.17070723,0.08771773,0.04645643,0.02499188,262.53658537,2.05370219,2.05197215,2.05983065,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,130.93996241,1.69185009,284.16501643,568,0.42521354,68103,191.42978133,24904,14,0.93227271,9.8582316,98.71868117,0,0,0,0,0,0,0,0,595.92722747,2.80798808,7.04831457,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,58.62336916,0.56097561,2.00641681,1.84962406,28.55036847,1,45.65074636,12.90952641,0,23.24771568,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,71.48259139,143.09708741,144.68486725,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,38924,3.98377203,544,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.12669714,13.6733331,10.41314078,6.92970052,5.20312009,3.69879774,595.92722747,4281.2202381,4284.96890454,4262.58710537,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,6,0,5,0,20,0,0,24,16,24,57,0,3,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,106,22,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,6,6,28,5.76623377,1.47671229,5.12773611,7.41084205,18.69260022,15.87252925,5.01084028,0,52.53135616,0,0,0,0,0.86785113,0.51213203,0.41631622,0.35355339,0,0,2.66666667,0.4647023,0.24734557,0.11047021,0.05976143,0,0,9.33333333,3.96385912,3.91499477,4.0492359,1.42880296,1.72422425,18,3.16848987,2.56066017,5.20710678,2.91421356,1.06066017,0,0,6.0043059,0.44444444,-4.43414978,192,0.6952381,835,9.5,44,5.5,0.74203672,1.41917804,5.76042248,1.25162917,0,0,0,0,0,0,0,99.51816797,5.65277778,2.53472222,1.55555556,2,1.86666667,0.6,0,0.0952381,0,0,0,0,0,0,0,18.32106781,17.76388889,0,1.41421356,1.26315789,2.07944154,0,15.87252925,7.41084205,0,5.01084028,0,2.40865909,0,0,52.53135616,0,0,0,0,16.28394114,0.5,17.5,28,0.91829583,7.83333333,0,0,0,502,1.37212871,102,5.20710678,2.56066017,2.91421356,1.06066017,0,0,0,7.08333333,3.67738297,3,0,0.66666667,0,0,0,0,0,0,0,0.35355339,2.7882138,1.23672787,0.77329146,0.17928429,0,0,99.51816797,22.375,22.6495234,21.91321951,62.53240328,51.71970597,5.30794855,0.59166667,0.2,0,0,1.43020607,17.6388095,7,0,0,0,0,0,23,5,46,0,23,13,1,7,-2,1,2,1,0.0095375,-10.818,0,132.014,262.176,0,8.21680819928608E-07,454.275,107.372,100,554.635,2368.478,-1.443,-8.069,1.835,-1.104,20.086,8.561,29.951,13.089,-10.788,66.627,1023.13,0,174.665,174.665,6.9,0,0,2,0.7298844,1918.801,0,-8.514,2.621,1,1,-8.877,1.167,1.159,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,1,12
114,M140,"4-methylphenyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,3.82,recombinant,LC-UV,0,1,0,c1ccccc1NC(=O)c2c(C(C)C)n(c(-c3ccc(F)cc3)c2-c4ccccc4)CC[C@@H](O)C[C@@H](O)CC(=O)Oc5ccc(C)cc5,1,7.085657062,-8.27010918,14.4948371843,-8.95335102,2.672,1.391,2.647,False,1.234824,1.3603138204,-0.254867,4.244623,-0.680659,0.594934,-0.451822,1.046756,48,29,52,29,6156,2,5,1686,786,248,40249,5,76,31,16,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,0,29,38406,289,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,29,248,370,9030,34.47664961,15.82388928,8.74627095,67.19186831,303.58276224,191.83391806,65.67244093,8.48964246,14.33109007,16.38987494,10.55059766,0,16.97040092,0.71267015,0.44423586,0.29275287,0.17689515,0.1108992,0.06980573,16.375,0.5707736,0.31114119,0.17092396,0.08789695,0.04630513,0.02512875,376.25,1.59691244,1.59566269,1.59694489,1.23350213,1.29155882,0,1.29331563,23.10026454,34.20816706,21.07820647,16.45124939,14.30599671,11.86697401,142.57726323,2.08333333,548.3930835,648,0.42200593,106656,233.74453715,52155,15.5,0.93342357,11.36572263,123.08818954,0,0,0,0,0,0,0,0,695.01259559,2.44829665,7.20771184,70.07291667,9.19065205,8.00531915,0.18269231,0.00674682,0.05864198,0.0557383,0.04609127,0.02412784,0.01754069,0.01307363,0.01074647,0.00660662,143.53921609,62.00216327,0.60416667,2.0396489,1.89473684,34.21332895,1,30.30353669,12.90952641,0,18.2368754,9.08077751,0,39.83164917,22.05919476,0,0,114.08841866,99.61991847,167.52299912,181.35969942,0.90909091,103.5,7887.8,3.29766146,120.31178145,1,0,1,62778,6.52475429,642,34.20816706,23.10026454,21.07820647,16.45124939,14.30599671,11.86697401,8.77647579,97.02897302,27.44052173,9.5,0.43179676,4.22222222,4.23611111,3.87166667,2.24388889,1.77160998,1.30736253,0.95643582,0.51531636,4E-08,27.39713291,16.1793418,12.30652531,8.17441628,5.97336205,4.27188763,695.01259559,7326.88690476,7332.79137602,7326.40002451,9625.07329044,9172.22840136,41.29395855,0.57780258,0.32573308,0.18574629,0.1111214,5.29619301,525.33593459,648.299950632,48,528.92,100.79,8.14302,280.1986717446,582.25808582,41,451.96,111.79,6.3136,238.4573239469,145.049689844,9,97.216,20.23,1.70062,50.0822197444,4.0141973861,4.6490289664,4.5555555556,5.5259515571,3.712528372,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.89391255,13.52072917,7.36388026,56.84219229,247.88055034,156.25861594,86.03049088,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56406578,0.31075757,0.17070723,0.08771773,0.04645643,0.02499188,262.53658537,2.05370219,2.05197215,2.05983065,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,130.93996241,1.69185009,284.16501643,568,0.42521354,68103,191.42978133,24904,14,0.93227271,9.8582316,98.71868117,0,0,0,0,0,0,0,0,595.92722747,2.80798808,7.04831457,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,58.62336916,0.56097561,2.00641681,1.84962406,28.55036847,1,45.65074636,12.90952641,0,23.24771568,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,71.48259139,143.09708741,144.68486725,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,38924,3.98377203,544,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.12669714,13.6733331,10.41314078,6.92970052,5.20312009,3.69879774,595.92722747,4281.2202381,4284.96890454,4262.58710537,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,8,6,8,6,12,0,1,58,30,36,222,1,7,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,272,38,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,14,6,62,5.32105869,1.96889788,1.33190151,10.34967602,55.7022119,35.57530213,20.35804995,0,3.92805359,5.39853198,0,0,0,0.74789096,0.47346171,0.3365044,0.23045305,0.14267463,0.10872815,3.75,0.59457683,0.31812175,0.18355492,0.10339714,0.05447635,0.03170504,15.5,3.12074019,3.12018922,3.12047477,2.68060204,2.74404223,0,2.19237716,3.7876937,5.98312766,3.36504397,2.30453045,1.42674632,1.30473785,6.65609974,0.75,0,94,0.52571429,625,16.03333333,115,2.5,0.95436525,1.30957765,9.47882821,0,0,0,0,0,0,0,0,131.31182556,1.33740741,2.75666667,2.25,2.44948974,2.21428571,0.25,0,0.08888889,0.03571429,0.15111111,0,0,0,0,0,23.30351247,5.51333333,0.75,1.86120972,1.71428571,4.9698133,1,15.34720967,0,0,5.01084028,0,0,0,0,0,0,21.71570465,28.13732708,24.4259117,36.67483217,0.66666667,17,44.66666667,1.5,12.76666667,1,0,1,494,1.1403882,90,5.98312766,3.7876937,3.36504397,2.30453045,1.42674632,1.30473785,1.79175947,11.44277778,3.62746501,2,0,0.88888889,0.25,0.30222222,0,0,0,0,0,0.08333333,4.75661467,2.544974,1.83554916,1.03397138,0.54476347,0.38046046,131.31182556,44.375,44.3847838,44.37971268,53.76433915,52.19518879,7.6627168,0.56666667,0.28846154,0.1219398,0.07972458,1.92449272,33.37250778,7,0,0,0,0,0,29,6,48,0,29,13,1,9,-2,1,2,1,0.0099484,-11.14,0,95.98,318.801,0,2.01491024029592E-05,591.438,101.164,100,1218.216,1090.135,-1.303,-8.694,1.978,0.043,22.404,8.836,31.085,14.293,-10.551,71.507,1051.942,0,45.723,45.723,7.4,0,0,2,0.731725,2007.992,1,-2.555,2.672,2,1,-7.703,1.214,1.204,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,1,12
115,127037168,CHEMBL3754171,0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,4.78,recombinant,LC-UV,0,1,0,c1ccccc1NC(=O)c2c(C(C)C)n(c(-c3ccc(F)cc3)c2-c4ccccc4)CC[C@@H](O)C[C@@H](O)CC(=O)Oc5ccc(F)cc5,1,7.0660301443,-8.10724354,4.1994877069,-10.1182718,2.671,1.39,2.644,False,1.233131,1.3620615148,-0.616742,4.10382,-0.69533,0.587871,-0.472493,1.060364,48,29,52,29,6156,2,5,1686,786,248,40249,5,76,31,16,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,0,29,38406,289,0,0,0,0,0,0,0,19,0,0,0,0,45,0,4,74,0,0,0,0,108,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,29,248,370,9030,34.41349211,15.78018234,8.71742078,56.84219229,279.15685053,191.83391806,65.67244093,8.48964246,10.40303647,22.28662003,10.55059766,0,33.94080183,0.71267015,0.44423586,0.29275287,0.17689515,0.1108992,0.06980573,16.375,0.55781453,0.30516008,0.16593601,0.08566743,0.04550147,0.02452769,376.25,1.59916042,1.59777318,1.59942622,1.2250178,1.28533202,0,1.29331563,23.10026454,34.20816706,21.07820647,16.45124939,14.30599671,11.86697401,152.79955441,2.08333333,548.3930835,696,0.42200593,119550,233.74453715,52155,17,0.91548023,11.31356626,123.08818954,0,0,0,0,0,0,0,0,679.17610028,2.52237073,7.18919332,70.07291667,9.19065205,8.00531915,0.18269231,0.00674682,0.05864198,0.0557383,0.04609127,0.02412784,0.01754069,0.01307363,0.01074647,0.00660662,144.4052415,71.42798375,0.60416667,2.0396489,1.89473684,34.21332895,1,30.30353669,18.8062715,0,18.2368754,9.08077751,0,39.83164917,39.02959567,0,0,92.372714,107.05789352,143.09708741,181.35969942,0.90909091,105,7887.8,3.29766146,120.31178145,1,0,1,66534,6.52475429,666,34.20816706,23.10026454,21.07820647,16.45124939,14.30599671,11.86697401,8.77647579,97.02897302,27.44052173,9.5,0.43179676,4.22222222,4.23611111,3.87166667,2.24388889,1.77160998,1.30736253,0.95643582,0.51531636,4E-08,26.77509738,15.86832404,11.94739293,7.96707111,5.86968947,4.16970807,679.17610028,7311.38690476,7318.21362602,7309.29820936,9725.50327249,9239.15646829,41.29395855,0.57780258,0.32573308,0.18574629,0.1111214,5.29619301,525.33593459,652.274878756,48,523.248,100.79,7.9737,277.9992650332,582.25808582,41,451.216,111.79,6.3136,238.4573239469,149.024617968,9,91.648,20.23,1.5313,47.8828130329,3.9071268476,4.9233589385,4.5555555556,5.5259515571,4.1230327173,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.89391255,13.52072917,7.36388026,56.84219229,247.88055034,156.25861594,86.03049088,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56406578,0.31075757,0.17070723,0.08771773,0.04645643,0.02499188,262.53658537,2.05370219,2.05197215,2.05983065,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,130.93996241,1.69185009,284.16501643,568,0.42521354,68103,191.42978133,24904,14,0.93227271,9.8582316,98.71868117,0,0,0,0,0,0,0,0,595.92722747,2.80798808,7.04831457,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,58.62336916,0.56097561,2.00641681,1.84962406,28.55036847,1,45.65074636,12.90952641,0,23.24771568,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,71.48259139,143.09708741,144.68486725,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,38924,3.98377203,544,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.12669714,13.6733331,10.41314078,6.92970052,5.20312009,3.69879774,595.92722747,4281.2202381,4284.96890454,4262.58710537,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,8,6,8,6,12,0,1,58,30,36,222,1,7,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,272,38,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,14,6,62,5.25739407,1.92685219,1.29684107,0,31.2763002,35.57530213,20.35804995,0,0,11.29527707,0,0,16.97040092,0.74789096,0.47346171,0.3365044,0.23045305,0.14267463,0.10872815,3.75,0.51682239,0.27924453,0.14764168,0.08266262,0.04410909,0.02285344,15.5,3.24652065,3.23808849,3.25997021,2.21400846,2.39741099,0,2.19237716,3.7876937,5.98312766,3.36504397,2.30453045,1.42674632,1.30473785,10.17727191,0.75,0,142,0.52571429,1075,16.03333333,115,4,0.83773359,1.26627766,9.47882821,0,0,0,0,0,0,0,0,115.47533026,1.99740741,3.97555556,2.25,2.44948974,2.21428571,0.25,0,0.08888889,0.03571429,0.15111111,0,0,0,0,0,24.16953787,13.13111111,0.75,1.86120972,1.71428571,4.9698133,1,15.34720967,5.89674509,0,5.01084028,0,0,0,16.97040092,0,0,0,35.57530213,0,36.67483217,0.66666667,18.5,44.66666667,1.5,12.76666667,1,0,1,662,1.1403882,114,5.98312766,3.7876937,3.36504397,2.30453045,1.42674632,1.30473785,1.79175947,11.44277778,3.62746501,2,0,0.88888889,0.25,0.30222222,0,0,0,0,0,0.08333333,4.13457915,2.23395624,1.47641678,0.8266262,0.44109088,0.27424127,115.47533026,42.20833333,42.3470338,41.98913637,67.80293879,61.55072503,7.6627168,0.56666667,0.28846154,0.1219398,0.07972458,1.92449272,33.37250778,7,0,0,0,0,0,29,5,48,0,29,13,1,5,-2,1,2,1,0.0107985,-11.222,0,124.375,221.761,0,8.33443057658101E-05,539.582,103.682,100,655.32,897.233,-1.392,-7.727,1.817,-0.663,20.783,8.316,31.357,13.947,-9.231,68.288,969.133,0,83.415,83.415,7.4,0,0,2,0.7762026,1939.948,1,-6.634,2.671,1,1,-7.66,1.199,1.268,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,1,12
116,M141,"4-chlorophenyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,2.61,recombinant,LC-UV,0,1,0,c1ccccc1NC(=O)c2c(C(C)C)n(c(-c3ccc(F)cc3)c2-c4ccccc4)CC[C@@H](O)C[C@@H](O)CC(=O)Oc5ccc(Cl)cc5,1,6.9673748284,-8.12324429,14.4515581859,-8.91243076,2.678,1.395,2.657,False,1.234283,1.3614775319,-0.570924,4.156288,-0.676891,0.59439,-0.449102,1.043492,48,29,52,29,6156,2,5,1686,786,248,40249,5,76,31,16,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,0,29,38406,289,0,0,0,0,0,0,19,0,0,0,0,30,15,0,4,74,0,0,0,49,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,29,248,370,9030,34.75459843,16.01660289,8.87366631,56.84219229,308.2410979,191.83391806,65.67244093,8.48964246,10.40303647,20.87387558,10.55059766,0,16.97040092,0.71267015,0.44423586,0.29275287,0.17689515,0.1108992,0.06980573,16.375,0.57356305,0.31242863,0.17199762,0.08837685,0.04647812,0.02525813,376.25,1.60129271,1.59707324,1.60142177,1.23427307,1.2917057,0,1.29331563,23.10026454,34.20816706,21.07820647,16.45124939,14.30599671,11.86697401,144.74595873,2.08333333,548.3930835,647.60493827,0.42200593,106178.44444444,233.74453715,52155,15.47530864,0.93728588,11.59688753,123.08818954,0,0,0,0,0,0,0,0,689.87720228,2.47435975,7.20119606,70.07291667,9.19065205,8.00531915,0.18269231,0.00674682,0.05864198,0.0557383,0.04609127,0.02412784,0.01754069,0.01307363,0.01074647,0.00660662,146.71464257,65.20980501,0.60416667,2.0396489,1.89473684,34.21332895,1,30.30353669,12.90952641,0,18.2368754,9.08077751,0,39.83164917,22.05919476,0,0,121.45696137,107.05789352,147.58108805,181.35969942,0.90909091,103.83333333,7887.8,3.29766146,120.31178145,1,0,1,62640.27160494,6.52475429,641.11111111,34.70816706,23.38893968,21.48645476,16.73992452,14.47266337,12.10267627,8.77647579,97.02897302,27.44052173,9.5,0.43179676,4.22222222,4.23611111,3.87166667,2.24388889,1.77160998,1.30736253,0.95643582,0.51531636,4E-08,27.53102633,16.24628851,12.38382871,8.21904742,5.99567762,4.29388182,689.87720228,7296.79866947,7323.03641199,7295.65379641,9616.11457485,9170.66892572,41.29395855,0.57780258,0.32573308,0.18574629,0.1111214,5.29619301,525.33593459,668.245328216,48,533,100.79,8.488,284.1369958571,582.25808582,41,451.032,111.79,6.3136,238.4573239469,164.995067428,9,101.56,20.23,2.0456,54.0205438569,3.5289423793,4.4410397794,4.5555555556,5.5259515571,3.0864294095,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.89391255,13.52072917,7.36388026,56.84219229,247.88055034,156.25861594,86.03049088,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56406578,0.31075757,0.17070723,0.08771773,0.04645643,0.02499188,262.53658537,2.05370219,2.05197215,2.05983065,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,130.93996241,1.69185009,284.16501643,568,0.42521354,68103,191.42978133,24904,14,0.93227271,9.8582316,98.71868117,0,0,0,0,0,0,0,0,595.92722747,2.80798808,7.04831457,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,58.62336916,0.56097561,2.00641681,1.84962406,28.55036847,1,45.65074636,12.90952641,0,23.24771568,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,71.48259139,143.09708741,144.68486725,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,38924,3.98377203,544,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.12669714,13.6733331,10.41314078,6.92970052,5.20312009,3.69879774,595.92722747,4281.2202381,4284.96890454,4262.58710537,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,8,6,8,6,12,0,1,58,30,36,222,1,7,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,272,38,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,14,6,62,5.60144551,2.15698812,1.4899677,0,60.36054756,35.57530213,20.35804995,0,0,9.88253262,0,0,0,0.74789096,0.47346171,0.3365044,0.23045305,0.14267463,0.10872815,3.75,0.61131351,0.32649009,0.19128526,0.10786025,0.0567079,0.03361035,15.5,3.37755981,3.1978639,3.38350038,2.73417068,2.75358149,0,2.19237716,3.7876937,5.98312766,3.36504397,2.30453045,1.42674632,1.30473785,7.29720555,0.75,0,93.60493827,0.52571429,608.33333333,16.03333333,115,2.47530864,0.97947027,1.51028143,9.47882821,0,0,0,0,0,0,0,0,126.17643226,1.42185185,2.69802469,2.25,2.44948974,2.21428571,0.25,0,0.08888889,0.03571429,0.15111111,0,0,0,0,0,26.47893895,8.17493827,0.75,1.86120972,1.71428571,4.9698133,1,15.34720967,0,0,5.01084028,0,0,0,0,0,0,29.08424736,35.57530213,4.48400064,36.67483217,0.66666667,17.33333333,44.66666667,1.5,12.76666667,1,0,1,489.16049383,1.1403882,89.11111111,6.48312766,4.07636883,3.77329226,2.59320559,1.59341299,1.58925565,1.79175947,11.44277778,3.62746501,2,0,0.88888889,0.25,0.30222222,0,0,0,0,0,0.08333333,4.89050809,2.61192071,1.91285256,1.07860252,0.56707904,0.40332419,126.17643226,40.16911765,43.02118668,40.08185283,52.51204557,51.97719758,7.6627168,0.56666667,0.28846154,0.1219398,0.07972458,1.92449272,33.37250778,7,0,0,0,0,0,29,5,48,0,29,13,1,8,-2,1,2,1,0.0102328,-11.562,0,135.15,161.015,0,7.31379569179152E-06,608.228,108.687,100,517.934,1080.513,-1.55,-8.547,1.91,-0.62,22.834,8.694,32.043,14.629,-10.342,70.563,1022.706,0,46.813,118.312,7.4,0,0,2,0.7457329,1980.402,1,-3.54,2.678,2,1,-10.478,1.202,1.202,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,1,12
117,53276,Flupirtine,1,In vitro approach to elucidate the relevance of carboxylesterase 2 and N-acetyltransferase 2 to flupirtine-induced liver injury,TRAIN,none,6.17,recombinant,LC-MS,0,1,0,CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N,1,2.7566408906,-7.69692039,3.9172074237,-8.12565517,2.46,1.337,2.41,False,1.23363,1.3480681214,-0.006044,4.031465,-0.694867,0.733313,-0.542787,1.2761,22,12,23,12,668,0,2,509,249,106,5159,2,29,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,5234,118,0,0,0,0,0,0,0,0,0,0,0,0,35,0,19,38,0,0,0,0,26,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,12,85,84,1269,15.74684746,7.39422102,4.7102782,24.98109792,114.15556606,64.36094047,62.7952295,9.01496204,3.92805359,10.99134296,0,0,31.63693561,0.72497195,0.45998777,0.30830795,0.20173561,0.13169267,0.08554153,11.31818182,0.5498791,0.29426342,0.14849275,0.08067934,0.04270928,0.02238637,115.36363636,2.19202673,2.18757326,2.19251661,1.40556672,1.5162647,0,1.64440077,10.5797187,15.94938299,9.24923851,7.06074647,5.39939943,4.27707655,42.65849159,1.95454545,40.08393724,346,0.45628255,17660,70.78494006,5455,9,0.88279027,5.29253047,45.14459923,0,0,0,0,0,0,0,0,321.86412816,2.24720244,4.81235144,21.48760331,6.46033519,5.49350649,0.2173913,0.00750387,0.07407407,0.03232759,0.05148148,0.02022947,0.0163654,0.01635599,0.01091795,0.00963542,67.38923201,27.79645927,0.54545455,1.9693466,1.83333333,14.9094399,1,9.01496204,48.61440506,0,0,0,10.24732179,16.74604467,45.96644776,0,0,17.78765106,50.11441059,47.66905383,75.70383136,0.875,49.5,1038.16666667,2.95854298,44.63700466,1,0,1,9832,4.63542929,321,15.94938299,10.5797187,9.24923851,7.06074647,5.39939943,4.27707655,3.58351894,37.77305941,12.06811383,5,0.0825426,2.22222222,0.9375,1.23555556,0.46527778,0.34367347,0.31076389,0.16376921,0.115625,0.0005787,12.0973401,6.76805876,4.45478244,2.82377686,1.75108041,1.1193183,321.86412816,953.23214286,955.26645401,952.82155149,1520.79129421,1404.75676605,22.31034453,0.56536797,0.31131767,0.15635463,0.08744261,3.5005528,153.3704337,305.1408304561,22,239.44,90.52,2.9834,127.0481315608,263.1146157081,20,212.64,101.52,2.5049,113.9989358547,48.050089058,4,46.144,20.23,-0.0014,21.3900676527,5.4758403338,4.6081830791,5,5.0182896688,-1789.2142857142,20,12,21,12,504,0,2,412,201,98,3901,2,26,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,3960,109,0,0,0,0,0,0,0,0,0,0,0,0,35,0,19,38,0,0,0,0,26,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,12,70,66,952,13.78741835,6.00405722,3.93217435,6.95920099,73.44571322,64.36094047,83.15327945,0,3.92805359,10.99134296,0,0,31.63693561,0.72675847,0.45436733,0.3124728,0.19838461,0.12835322,0.08745553,10.05,0.52145993,0.27579807,0.1442666,0.07978799,0.04181971,0.02230802,95.2,2.21738445,2.21289346,2.03097416,1.48991773,1.60128955,0,1.65401398,9.5417139,14.53516943,8.74923851,6.34830765,4.87742228,4.11040989,38.44535917,1.56,32.38431208,330,0.48733471,15390,62.31160229,3752,9,0.82739421,4.13902243,39.38921061,0,0,0,0,0,0,0,0,274.4754663,2.86988762,4.74726995,16.72,5.87232582,5.01052632,0.23809524,0.0091714,0.07142857,0.03125,0.05883598,0.02048611,0.01765306,0.01782407,0.01102777,0.0115625,60.83030518,28.03114638,0.6,1.96630722,1.81818182,13.52314554,1,15.34720967,48.61440506,0,5.01084028,0,10.24732179,16.74604467,45.96644776,0,0,17.78765106,39.50335572,23.24314213,52.00904817,0.85714286,45.5,764.16666667,2.77095059,40.2959374,1,0,1,8008,4.23963708,303,14.53516943,9.5417139,8.74923851,6.34830765,4.87742228,4.11040989,3.58351894,34.250792,11.25173976,5,0.0825426,2,0.8125,1.23555556,0.40972222,0.28244898,0.26736111,0.14336105,0.115625,0.00115741,10.42919862,5.7917595,4.03946482,2.55321561,1.58914908,1.04847709,274.4754663,708.88690476,710.42539899,805.65247086,1076.77180821,997.87259429,20.38863226,0.57607143,0.3048358,0.15373191,0.09272765,3.28694174,135.64454764,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,6,0,0,0,0,0,12,2,22,0,12,6,0,0,-2,3,0,0,0.0147153,-4.069,0,138.459,191.653,0,0.0187052292,234.679,93.187,90.55,481.826,405.569,-1.134,-5.925,0,-2.669,10.773,2.662,18.49,12.713,-4.543,32.782,611.61,0,46.819,46.819,4.5,0,0,4,0.797658,1013.187,0,-6.653,2.46,0,0,-6.559,1.173,1.164,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0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118,107807,Perindopril,0,Potential Pharmacokinetic Herb-Drug Interactions: Have we Overlooked the Importance of Human Carboxylesterases 1 and 2?,TRAIN,little,9.64,mixed,LC-MS,0,1,0,CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O,1,4.1207558773,-7.86992788,6.9015889475,-6.84682798,2.739,1.401,2.473,False,1.234702,1.3548325505,3.041008,3.784278,-0.84056,0.572051,-0.496578,1.068629,26,9,27,10,1016,5,2,500,247,128,6450,1,41,15,9,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,9,6708,150,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,11,89,98,1665,20.86532631,9.48154929,4.85043088,106.82753608,244.25911704,8.2433345,80.2177069,9.01496204,0,0,0,0,0,0.74104693,0.4592698,0.29232789,0.17908801,0.11131923,0.07384272,9.5,0.61661772,0.36514129,0.20025923,0.11397302,0.06851465,0.04127329,128.07692308,2.30266335,2.29939879,2.30206324,1.5336031,1.64450948,0,2.06503171,12.40028457,19.26722023,10.8161321,8.77531249,7.12443095,5.75973192,101.02885006,1.34615385,49.40184476,349,0.47030199,16681,96.1775974,6286,7.75,1.09542386,7.6090623,54.56959638,0,17.1500058,0,0,0,0,0,0,431.41265077,2.85143435,6.05545926,21.62721893,5.79309934,5.12307692,0.18518519,0.00710825,0.09009009,0.05894309,0.04912145,0.02587963,0.01716877,0.01572211,0.01277581,0.00830761,78.52760505,44.97865789,0.34615385,1.90958118,1.73333333,16.8189824,0.5,41.83597119,6.47388931,0,8.7768434,9.08077751,0,39.58534121,0.49812748,0,0,28.1160322,45.62100952,205.99378161,62.58088313,1,58,1507.03448276,2.59770762,57.55740926,2,0.22222222,1.22222222,10973,4.32357002,304,19.26722023,12.40028457,10.8161321,8.77531249,7.12443095,5.75973192,3.36729583,47.6210007,16.92620986,5,0.10662381,3.33333333,2.41666667,2.11222222,1.08694444,0.60090703,0.42449688,0.34494678,0.19938272,0.00022274,16.03206064,9.85881473,7.40959153,5.58467802,4.38493746,3.21931629,448.56265657,1487.67857143,1489.68047797,1488.06516183,2240.32892768,2089.97820373,24.68451923,0.56785714,0.34247324,0.1931373,0.11108068,3.53381084,211.06900046,367.2238456719,26,299.328,98.77,0.6059,154.9985879156,329.1976309239,24,272.904,109.77,0.1274,141.9493922095,49.06184978,4,46.104,20.23,-0.0014,21.3900676527,6.7098495552,5.9193128579,6,5.4260998517,-91,24,9,25,10,808,5,2,425,210,120,5092,1,38,15,9,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,9,5320,141,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,41,0,0,0,0,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,11,76,82,1316,18.89081539,8.09085045,4.16346234,88.80563915,203.5492642,8.2433345,100.57575685,0,0,0,0,0,0,0.74387528,0.45449119,0.29411971,0.17759493,0.108701,0.0741127,8.75,0.59849663,0.35530062,0.19987945,0.11547086,0.06918263,0.04139859,109.66666667,2.3002328,2.29702209,2.26059736,1.58646342,1.69563522,0,2.0739268,11.36227976,17.85300667,10.29419002,8.16936674,6.52206014,5.48434007,93.54366169,1.22916667,41.58679659,333,0.49181092,14551,86.3254329,4653,7.75,1.06590186,6.36844843,48.75420679,0,17.1500058,0,0,0,0,0,0,384.02398891,2.8812104,5.85677296,18.72222222,5.38045308,4.76811594,0.2,0.00647164,0.08888889,0.06030702,0.05415954,0.02567982,0.0159486,0.01787486,0.01499769,0.00748285,71.96867821,45.41525685,0.375,1.9022334,1.71428571,15.43268804,0.5,48.16821882,6.47388931,0,13.78768368,9.08077751,0,39.58534121,0.49812748,0,0,28.1160322,35.00995465,181.56786991,38.88609994,0.83333333,54,1172.86206897,2.42178971,52.82893218,2,0.22222222,1.22222222,9160,3.95096409,286,17.85300667,11.36227976,10.29419002,8.16936674,6.52206014,5.48434007,3.36729583,43.87189683,15.94159334,5,0.0453015,3.11111111,2.29166667,2.11222222,0.97583333,0.47845805,0.39324688,0.34494678,0.13469136,0.00044549,14.36391917,8.88251546,6.9957809,5.31165947,4.1509576,3.06349595,401.17399471,1182.42857143,1183.99091842,1210.85064707,1708.87206983,1600.43807295,22.93918244,0.57906746,0.34454527,0.18827955,0.11080769,3.35155507,190.36884919,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,7,1,1,0,1,0,9,4,26,8,9,8,1,0,-1,2,0,1,0.0186396,-1.676,0,143.955,500.951,0,0.0045504955,0,108.394,47.787,17.829,14.03,-0.851,-1.519,-0.542,-5.467,10.884,-0.265,19.874,13.462,-2.441,36.922,644.906,22.631,0,0,8.5,0,0,2,0.8490397,1204.728,0,-7.693,2.739,1,1,-6.049,1.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119,91270,Moexipril,0,Potential Pharmacokinetic Herb-Drug Interactions: Have we Overlooked the Importance of Human Carboxylesterases 1 and 2?,TRAIN,little,4.13,mixed,LC-MS,0,1,0,CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC(=C(C=C3C[C@H]2C(=O)O)OC)OC,1,3.6176793667,-7.49171209,3.8602086731,-8.31696892,2.769,1.42,2.492,False,1.234345,1.3540341133,1.692076,3.317596,-0.711493,0.540826,-0.547715,1.088541,36,16,38,17,2548,3,3,977,471,180,17590,2,59,21,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,17446,210,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,69,0,0,0,0,0,0,156,0,0,0,0,0,0,0,0,0,0,0,0,0,17,9,18,164,172,4226,27.50865719,12.75318629,6.78803803,100.18331627,258.28278954,70.50011322,80.2177069,27.04488613,11.78416078,10.79706396,0,0,0,0.72894199,0.45477963,0.28943996,0.18552674,0.11659118,0.07404793,13.08333333,0.58649967,0.31585389,0.16727424,0.09335808,0.0522852,0.02892549,234.77777778,1.93003054,1.92780456,1.92959894,1.34921817,1.43504344,0,1.65250618,17.28162596,26.24191173,15.05087809,12.61581832,9.91024993,8.14527187,123.93196925,1.81944444,169.88572847,535,0.46299983,50968,152.21872474,20629,12.75,0.94756167,9.74508416,85.01953957,0,17.1500058,0,0,0,0,0,0,541.660031,3.01203222,6.45477674,40.55555556,7.6668737,6.70793651,0.19736842,0.00771404,0.08547009,0.04131356,0.04689655,0.02860169,0.01962048,0.01688763,0.01172046,0.00740691,110.08382104,56.11380493,0.44444444,1.96259879,1.8,24.27370235,0.66666667,59.86589528,17.27095327,0,8.7768434,9.08077751,0,39.58534121,0.49812748,0,0,44.46912766,67.7761412,145.32059792,166.16623188,0.88888889,80,3617.5,3.06921242,84.19107314,1.5,0.125,1.125,29967,5.36011143,482,26.24191173,17.28162596,15.05087809,12.61581832,9.91024993,8.14527187,5.34710753,68.795754,22.74439081,7.5,0.29313335,4.44444444,2.4375,2.72,1.6875,1.11836735,0.92881944,0.63290501,0.348125,5.36E-06,21.11398823,12.0024478,8.69826071,6.34834927,4.44424204,3.18180398,558.8100368,3591.05952381,3595.04975273,3591.88228983,5196.85943475,4881.74949249,32.80335294,0.57162698,0.34402663,0.18193824,0.10252775,4.39923693,335.7370529,497.2293249759,36,400.68,117.23,1.2496,210.8859294826,455.2031102279,34,374.16,128.23,0.7711,197.8367337765,48.050089058,4,46.12,20.23,-0.0014,21.3900676527,9.4735123108,8.1127493495,8.5,6.3386060306,-550.7857142857,34,16,36,17,2180,3,3,921,442,172,15352,2,56,21,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,15176,201,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,69,0,0,0,0,0,0,156,0,0,0,0,0,0,0,0,0,0,0,0,0,17,9,18,151,166,3657,25.54334048,11.36831923,6.09137975,82.16141934,217.5729367,70.50011322,100.57575685,18.02992409,11.78416078,10.79706396,0,0,0,0.73022642,0.4512117,0.29057872,0.18476727,0.11491209,0.07404951,13,0.57193667,0.3062819,0.165689,0.09346663,0.05197855,0.02852049,215.11764706,1.89340831,1.89127645,1.82302048,1.35401884,1.43669805,0,1.61902588,16.24362116,24.82769817,14.52893601,12.00987257,9.30787913,7.84924814,117.76998546,1.82352941,153.5645993,519,0.48079933,47126,140.42906995,17607,12.75,0.91884571,8.54073085,78.99788806,0,17.1500058,0,0,0,0,0,0,494.27136914,3.04180827,6.25609044,37.66089965,7.50008913,6.51871658,0.20833333,0.00757066,0.08444444,0.04129464,0.05037037,0.02967172,0.01993721,0.01869936,0.01349042,0.00698718,103.52489421,56.96915981,0.47058824,1.96042063,1.78947368,22.88740799,0.66666667,66.19814291,17.27095327,0,13.78768368,9.08077751,0,39.58534121,0.49812748,0,0,44.46912766,57.16508632,120.89468621,142.47144869,0.88888889,76,3093.11904762,3.06478931,79.10113808,1.5,0.125,1.125,26836,5.41867032,464,24.82769817,16.24362116,14.52893601,12.00987257,9.30787913,7.84924814,5.34710753,64.84612545,21.81939187,7.5,0.22711968,4.22222222,2.3125,2.72,1.63194444,1.03673469,0.89756944,0.62055933,0.2725,1.072E-05,19.44584675,11.02614854,8.28445008,6.07533072,4.21026218,3.02317157,511.42137494,3103.19047619,3106.55910919,3274.62770918,4377.95453034,4123.74928948,31.38982502,0.5797619,0.34558061,0.1781821,0.10260307,4.25924514,310.74218612,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,9,1,1,0,1,0,16,9,36,3,16,11,1,1,-2,2,0,2,0.0169971,-4.382,0,154.046,446.978,0,0.0003102871,231.011,130.565,56.242,15.163,11.057,-1.394,-3.755,-0.135,-4.551,15.93,1.394,25.499,16.132,-4.655,51.076,832.034,19.448,0,0,10,0,0,2,0.7789457,1551.404,0,-7.342,2.769,1,1,-8.718,1.277,1.212,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,10
120,55891,Fosinopril,0,Potential Pharmacokinetic Herb-Drug Interactions: Have we Overlooked the Importance of Human Carboxylesterases 1 and 2?,EXT_A,little,1.9,mixed,LC-MS,0,1,0,CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3,1,3.6628281423,-8.76842594,6.0425981995,-8.78592587,2.634,1.378,2.726,False,1.233698,1.3484289822,2.036103,3.371029,-0.71676,0.600803,-0.46298,1.063783,39,17,41,17,3660,4,3,1057,510,194,22008,3,57,22,12,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,21742,221,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,3,0,0,0,0,0,122,25,0,0,0,0,0,0,0,0,0,0,0,0,17,9,17,176,214,5262,31.53944286,15.13286227,9.56070508,132.50183564,364.77419796,48.67975689,90.26810407,24.84219473,3.92805359,0,0,0,0,0.72860611,0.45400028,0.30179517,0.18949319,0.11930265,0.07981838,13.07692308,0.63108931,0.40518548,0.25139896,0.15285471,0.09518863,0.06175075,269.84615385,2.11781236,1.81951729,2.12352663,1.48350498,1.43844408,0,1.6742979,18.6140113,28.41563832,16.90052939,12.88553703,10.14072512,8.14147518,167.27673455,1.7790927,209.00868365,486.30864198,0.47461685,49879.11111111,168.30102855,26450,10.61728395,1.21555645,12.23800115,94.43236252,0,23.27616311,0,0,0,0,0,0,641.71797976,4.42193788,7.21198138,48.71400394,8.01802962,7.10121457,0.2195122,0.00677039,0.07539683,0.04995127,0.04487037,0.02585097,0.02006119,0.01216662,0.01093335,0.00910367,123.6321954,66.66296064,0.43589744,1.95952395,1.80694981,26.23536086,1,32.82100915,0,4.21062923,14.90300072,9.08077751,0,66.5823306,0.49812748,0,0,105.47725449,29.12450451,329.68512575,72.61138343,0.88888889,85.16666667,4811.6,3.07051657,90.72095437,1,0,1,33012.08641975,4.92446144,389.88888889,28.66563832,19.39434139,18.13498363,14.06058334,11.50069566,9.37261897,5.19295685,74.00971238,23.8121825,9,0.39945312,4.22222222,2.84722222,2.69222222,1.62861111,1.26385488,0.77866355,0.66693437,0.55532407,2.01E-06,24.61248326,16.61260476,14.0783418,10.39412026,8.09103387,6.29857693,664.99414288,4196.36785714,4819.06838982,4186.27387786,5975.39098466,6123.36034045,35.08256847,0.57533578,0.32372464,0.16717978,0.0965897,4.68059225,367.98877697,562.2939129899,39,456.024,113.04,4.7866,232.8203458977,62.041864812,5,61.984,37.3,0.481,30.4248911089,507.2739749879,36,414.064,106.97,3.8257,210.7363267355,0.1223044506,0.1496966652,0.1388888889,0.348695896,0.1257286248,5,0,4,0,11,0,0,19,13,16,36,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,68,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,5,4,18,4.63636364,1.91136364,3.63636364,16.18466846,40.70985284,0,45.10983081,0,0,0,0,0,0,0.85689141,0.5675139,0.45052379,0.40824829,0,0,2.6,0.61251373,0.37209778,0.18682298,0.15122573,0,0,7.2,3.09478184,3.09315707,2.04195166,2.06946013,2.18943108,11,2.53953886,2.27005561,4.28445705,1.80209514,0.81649658,0,0,4.83786373,0.48,-3.48876047,82,0.48611111,199,6.66666667,28,2.5,1.11629334,1.77235537,4.23754374,1.37095059,0,0,0,0,0,0,0,102.00435211,2.41203704,2.36805556,1.36,1.94935887,1.8,0.375,0,0.11111111,0,0,0,0,0,0,0,14.7750342,8.18055556,0,1.43096908,1.30434783,1.79175947,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,10.61105488,0,46.28346642,0,0.5,12,18,0.97095059,5.66666667,0,0,0,211,1.54200312,54,4.28445705,2.27005561,1.80209514,0.81649658,0,0,0,5.22222222,2.80360216,1.5,0,0.44444444,0,0,0,0,0,0,0,0.40824829,3.06256867,1.48839111,0.74729193,0.30245145,0,0,102.00435211,14.75,14.757526,22.63584379,21.97256858,20.76552984,4.30149493,0.51666667,0.2,0,0,1.40069318,11.50535617,35,17,37,17,2588,4,3,949,454,176,17084,3,51,21,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,16776,201,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,3,0,0,0,0,0,80,20,0,0,0,0,0,0,0,0,0,0,0,0,17,9,17,156,182,4024,27.91751474,13.04621942,8.17515297,116.31716718,324.06434512,64.55228614,70.5271635,15.82723268,3.92805359,0,0,0,0,0.72640213,0.45086918,0.30134532,0.18933135,0.12007885,0.07883122,12.97142857,0.62960267,0.40989711,0.25994317,0.15961523,0.09999963,0.06467632,229.94285714,1.98256146,1.7056084,1.9879917,1.512917,1.45318236,0,1.59739135,16.68215965,25.42407448,15.36861136,11.73854397,9.24607156,7.17364108,138.56508669,1.86122449,175.13972262,418.30864198,0.47455942,37200,143.680019,19696,9.11728395,1.22969132,10.40622923,82.3146706,0,23.27616311,0,0,0,0,0,0,571.94008509,4.328009,6.77346333,41.71265306,7.7098649,6.76302521,0.21621622,0.00605301,0.07843137,0.04847495,0.0440812,0.02490919,0.02195011,0.01268358,0.01185721,0.00990258,111.2245889,58.68963097,0.48571429,1.9710855,1.81818182,23.75045421,1,48.6935384,0,4.21062923,19.913841,0,0,41.89636521,0.49812748,0,0,94.86619961,29.12450451,283.40165933,72.61138343,0.88888889,76.16666667,3628.53333333,3.09729972,80.09996148,1,0,1,24999.97530864,5.37034699,328.88888889,25.67407448,17.46248973,16.60306559,12.94348357,10.63654421,8.26021372,5.19295685,65.79612485,20.66546839,8,0.26027956,4,2.47222222,2.29222222,1.29527778,1.1414059,0.68491355,0.59286029,0.47532407,6.96E-06,22.0360935,15.16619293,13.25710146,9.89614415,7.69997141,5.88554525,595.21624821,3263.82142857,3749.46360884,3255.74666314,4252.9925187,4411.75895862,32.30632159,0.58,0.32564238,0.16600175,0.09220038,4.43757556,315.5634929,8,1,1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121,135423438,Nintedanib,0,Potential Pharmacokinetic Herb-Drug Interactions: Have we Overlooked the Importance of Human Carboxylesterases 1 and 2?,EXT_B,some,none,unknown,unknown,0,1,0,CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O,1,16.5503496942,-8.01916504,5.5614295824,-9.60574245,2.711,1.387,2.35,False,1.235053,1.3586446224,-1.5698,2.74407,-0.586342,0.610873,-0.537655,1.148528,40,27,44,28,3590,0,5,1377,636,212,27099,4,66,29,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,1,27,25600,251,0,0,0,0,0,0,0,0,0,0,0,0,0,0,76,193,0,0,0,0,0,0,57,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,29,207,256,5935,27.30006726,11.85416714,6.00650511,83.85437687,248.52634138,106.72590638,74.86632598,11.72924,21.1355419,10.18919575,4.72429758,0,7.08918759,0.70562598,0.43940316,0.28144174,0.1817443,0.11183754,0.07205469,15.9,0.57345928,0.30182621,0.16301146,0.08935769,0.04612385,0.02561405,296.75,1.53880295,1.53711408,1.53852653,1.14471092,1.20939561,0,1.16682691,19.33373889,28.22503939,17.44938816,15.0847771,12.07845466,10.08765658,86.05450299,2.165,386.92454752,558,0.42888994,69192,177.34523309,33647,13,0.90547862,8.09048901,98.48850265,0,13.16555667,0,0,0,0,0,0,555.67485675,2.14266008,6.19285925,53.975,8.86935086,7.60897436,0.18181818,0.00658209,0.07885305,0.04608586,0.04014109,0.02643864,0.0164768,0.0100848,0.01163165,0.01077778,121.59764015,42.21639045,0.675,2.0773393,1.93548387,29.24351565,0.8,25.9889268,16.28394114,14.06260494,0,17.29597234,9.26278376,34.05628467,8.04913969,0,0,53.36295319,83.96421831,129.82951742,176.68407117,0.90909091,86.5,4673.82758621,3.32095059,97.19114869,1.25,0.07407407,1.07407407,41268,5.88103885,563,28.22503939,19.33373889,17.44938816,15.0847771,12.07845466,10.08765658,8.74257424,79.51762892,21.79509575,8,0.30935823,4.88888889,3.04166667,2.52888889,1.77138889,1.10394558,0.60508787,0.55831916,0.485,4.5E-07,22.93837108,13.28035303,10.10671028,7.41668812,4.98137618,3.58596745,568.84041343,4527.17857143,4532.31885404,4528.0392033,6192.71878637,5845.67709469,36.11900414,0.58434524,0.34718994,0.18159007,0.10274649,4.89157756,403.73580576,539.253254536,40,434.808,105.5,3.4074,232.8505952675,546.242689852,39,421.184,116.5,3.319,226.1663416758,66.018389716,3,33.24,20.23,-0.3915,15.0251255383,8.2740989625,12.6709987966,13,5.7587740979,-8.4776500639,39,27,43,28,3273,0,5,1300,598,208,25368,4,64,29,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,1,27,23890,246,0,0,0,0,0,0,0,0,0,0,0,0,0,0,76,193,0,0,0,0,0,0,57,0,0,0,0,0,0,0,0,0,0,0,0,0,20,10,29,199,243,5517,26.339001,11.22579344,5.76696327,71.66747238,224.10042967,106.72590638,95.22437593,2.71427796,21.1355419,10.18919575,4.72429758,0,7.08918759,0.70558802,0.4371101,0.28373562,0.17998639,0.11163957,0.0721229,15.33333333,0.56352145,0.29980436,0.16262756,0.08941409,0.04593947,0.02555739,282.92307692,1.53722869,1.53551473,1.54109841,1.1496644,1.21430861,0,1.16613343,18.79573409,27.51793261,17.30787292,14.57889773,11.83379458,9.95295959,86.98332498,2.17094017,368.5567052,546,0.434363,66591,171.49415839,30634,13,0.89941307,7.58144063,95.23024052,0,13.16555667,0,0,0,0,0,0,530.40512847,2.73062304,6.09206835,50.01577909,8.67395624,7.44534413,0.18604651,0.00703087,0.07650273,0.04752604,0.04145719,0.02682479,0.01636839,0.00919003,0.01213737,0.01127907,117.83160653,44.57069658,0.69230769,2.0793612,1.9338843,28.55036847,0.8,32.32117443,16.28394114,14.06260494,5.01084028,17.29597234,9.26278376,34.05628467,8.04913969,0,0,53.36295319,83.96421831,117.64261293,152.25815947,1,84.5,4345.79310345,3.31013139,94.68113452,1.25,0.07407407,1.07407407,39089,5.8247334,553,27.51793261,18.79573409,17.30787292,14.57889773,11.83379458,9.95295959,8.74257424,77.55654089,21.39763894,8,0.30935823,4.66666667,3.04166667,2.52888889,1.74361111,1.06394558,0.53302154,0.55831916,0.485,6.3E-07,21.97733639,12.89158739,9.92028122,7.24254103,4.86958423,3.52691961,543.57068514,4210.07142857,4214.91164228,4194.86909917,5709.61886949,5392.88242836,35.36507431,0.58821734,0.34361006,0.18051752,0.10399312,4.81698238,391.07247779,2,0,1,0,0,0,0,2,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,1,1.96103896,0,0,12.18690449,24.4259117,15.87252925,5.01084028,0,0,0,0,0,0,1,1,0,0,0,0,1,0.7236068,0.4472136,0,0,0,0,1,1.15470054,1.15354358,1.15414282,0.67504209,0.71554524,4,1,1,2,0,0,0,0,0.01831257,0,-0.60205999,26,0,5,1,1,1,1.34164079,0,0,0,0,0,0,0,0,0,0,57.49618572,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,7,2,0,1,1,0,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,0,12.18690449,24.4259117,0,5,1,0,1,0,0,0,32,1,5,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1.4472136,0.4472136,0,0,0,0,57.49618572,0.875,0.8757526,0.87536251,1.59725686,1.47655298,0,0,0,0,0,1,1,9,0,0,0,2,0,27,4,40,4,27,9,1,0,1,2,1,0,0.0167222,-5.389,0,139.05,363.333,0,4.23325504843689E-05,343.328,112.821,61.361,29.586,13.475,-0.658,-7.981,0.652,-6.134,17.233,3.594,27.864,15.829,-3.972,56.623,845.71,0,0,0,10,0,0,2,0.7923818,1631.123,0,-7.321,2.711,1,1,-6.234,1.182,1.166,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,7
122,5282226,Travoprost,0,Potential Pharmacokinetic Herb-Drug Interactions: Have we Overlooked the Importance of Human Carboxylesterases 1 and 2?,EXT_B,some,none,unknown,unknown,0,1,0,CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)O)O,1,3.0897938443,-9.08781338,3.6788131238,-9.13049316,2.592,1.348,2.53,False,1.23179,1.3580965982,-0.7134,4.406347,-0.564465,0.61402,-0.530699,1.144719,35,11,36,11,2853,5,2,1145,568,170,19491,2,47,18,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,19759,189,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,228,0,133,0,0,0,0,0,0,0,0,0,0,0,0,0,21,11,11,199,212,4909,29.21893416,13.91161148,10.24474673,69.15799821,260.10717425,121.01478627,39.78430171,18.02992409,56.45940975,5.39853198,0,0,0,0.74313888,0.45745147,0.31836156,0.1942098,0.12934523,0.08533741,16.22857143,0.57216639,0.32890937,0.18445704,0.10449555,0.06184013,0.03537466,280.51428571,1.92266861,1.92144535,1.92355653,1.45875471,1.52563556,0,1.65325724,16.46825282,26.00986092,15.59971631,10.68153908,8.40743964,5.97361879,174.39964602,3.03510204,112.77232547,546,0.51115046,65077,133.28113609,30548,13.5,0.98672812,11.61378457,85.3332748,0,0,0,0,0,0,0,0,569.95212625,5.73571967,4.80431411,51.90204082,9.71760942,8.25042017,0.25,0.00745375,0.08163265,0.06146572,0.03477273,0.02769648,0.01685331,0.01379342,0.00932247,0.00815994,105.09366285,70.28356163,0.31428571,1.89453987,1.72839506,22.36415985,1,65.64751183,0,0,15.03252085,9.08077751,2.14728023,15.67100335,0,52.53135616,0,46.71572193,65.94473596,158.7616274,138.41959104,0.90909091,80.5,4608.8,3.37259892,74.88076944,1,0,1,36655,8.39200722,434,26.00986092,16.46825282,15.59971631,10.68153908,8.40743964,5.97361879,3.40119738,62.11595754,25.12647571,9,0.28324253,4,2.88888889,1.53,1.13555556,0.65727891,0.49656321,0.33560878,0.29375772,1.392E-05,20.02582353,11.84073742,9.03839497,5.7472554,4.01960854,2.47622632,569.95212625,4208.33333333,4211.60600315,4205.48761886,5686.72833998,5409.12438979,33.41964085,0.5802381,0.30560666,0.15274458,0.07763247,4.59686128,285.93015496,500.2385735,35,393.064,96.22,4.4274,203.613128214,445.196708688,32,353.848,107.22,3.5604,184.1989903935,63.077499844,5,59.096,20.23,0.3871,27.7550097671,7.0579320644,5.9876810613,6.4,5.3000494315,9.1976233531,32,11,33,11,2082,5,2,951,471,156,14742,2,43,17,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,14974,174,0,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,228,0,133,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,11,167,177,3713,26.24101984,12.28689159,8.80858195,45.30110884,203.11338028,121.01478627,60.14235166,9.01496204,56.45940975,5.39853198,0,0,0,0.74141887,0.45680018,0.31686316,0.19396699,0.12574395,0.08502774,14.71875,0.54648246,0.31726719,0.17541154,0.10568331,0.06174466,0.0346371,232.0625,1.97167953,1.97029652,1.9327394,1.4977156,1.56728701,0,1.68150349,15.07440597,23.72540387,14.25884234,9.89231662,7.54463723,5.69685869,153.52113937,2.65625,92.18193403,524,0.5078303,55894,118.78899772,20979,13.5,0.95180157,10.07564269,75.38574144,0,0,0,0,0,0,0,0,500.44453082,5.73903518,4.75815356,42.01171875,8.7810509,7.4858871,0.24242424,0.00784452,0.08395062,0.05846253,0.03717949,0.02842105,0.01712396,0.0141004,0.00942174,0.00890175,96.49143543,69.47306854,0.34375,1.9019649,1.73755656,20.57240038,1,71.97975946,0,0,20.04336113,9.08077751,2.14728023,15.67100335,0,52.53135616,0,46.71572193,44.72262621,109.90980399,127.64284085,0.9,74.5,3448.9,3.24253653,68.14974131,1,0,1,29564,7.41786428,406,23.72540387,15.07440597,14.25884234,9.89231662,7.54463723,5.69685869,3.40119738,56.67096286,22.15068665,8,0.2667136,3.77777778,2.51388889,1.45,1.08,0.61646259,0.46531321,0.31091742,0.29375772,3.41E-05,17.48743857,10.46981727,7.89351913,5.38984861,3.70467942,2.32068541,500.44453082,3159.45833333,3162.1573882,3255.94857296,4236.23042857,4028.4802537,30.86752449,0.58046875,0.30618302,0.14895045,0.08045611,4.32594976,255.72991492,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.96103896,1.29875826,0,23.85688937,56.99379398,15.87252925,5.01084028,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.75614097,0.47096648,0.36458268,0,0,0,4.5,2.51291758,2.51168221,2.51232237,1.71595578,1.81098945,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.56292463,0.375,-2.24889726,36,0.5,43,4.5,12,1,1.41289943,1.28610802,2.57403127,0.81127812,0,0,0,0,0,0,0,101.73405288,1.5,2.05555556,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,10.96965511,4.11111111,0,1.31607401,1.2,1.09861229,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,21.22210975,51.48660303,8.14197057,1,9,9,0.81127812,4,0,0,0,80,1,21,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,3.02456386,1.41289943,1.09374805,0,0,0,101.73405288,8.375,8.378763,8.37681257,11.98628429,11.38276492,2.89383797,0.5,0,0,0,1.22474487,7.34846923,6,0,0,0,0,0,11,9,35,5,11,15,1,1,-2,2,1,1,0.0181592,-6.446,0,164.984,359.727,0,0.0129731159,123.598,104.195,82.88,269.996,426.471,-1.676,-4.81,0.373,-2.685,13.812,4.334,24.197,12.336,-4.902,44.099,748.743,0,100.434,100.434,7.85,0,0,3,0.8338626,1466.875,0,-6.48,2.592,0,0,-8.329,1.132,1.143,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,1,11
123,189821,Deflazacort,0,Potential Pharmacokinetic Herb-Drug Interactions: Have we Overlooked the Importance of Human Carboxylesterases 1 and 2?,EXT_B,some,none,unknown,unknown,0,1,0,CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)COC(=O)C,1,10.833234097,-6.38250542,6.8982160737,-8.34666061,2.443,1.309,2.505,False,1.231728,1.347899885,-0.695644,4.59104,-0.586797,0.62055,-0.518776,1.139326,32,20,36,24,1516,8,5,723,332,190,11541,1,70,34,16,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,4,20,11075,243,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,0,0,0,0,0,0,108,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,28,112,126,2550,21.88687983,7.03005602,2.81221495,80.59586515,243.29043048,46.66300906,69.84277714,22.51962625,8.86953929,0,0,0,0,0.72036492,0.41737126,0.26177767,0.1496695,0.0913972,0.057016,10.375,0.59656265,0.3207812,0.18058553,0.10302007,0.05900656,0.03357378,159.375,1.60963965,1.60917599,1.6094804,1.3537595,1.39173888,0,1.48947759,15.02536524,23.05167728,15.44488277,13.32058513,12.33862222,10.60497554,93.76052019,1.6484375,179.01731587,454,0.66379488,31148,144.85028583,9825,9.5,0.9623436,4.80831223,70.13707331,0,0,0,0,0,0,0,0,471.78124737,2.40422496,6.54900904,29.359375,5.87161021,5.14112903,0.29166667,0.01044311,0.12052731,0.07748016,0.05713615,0.03217213,0.02951847,0.01906255,0.01443001,0.01135832,94.5672382,55.20547939,0.625,2.03714798,1.81990521,22.76962496,0.2,33.90245333,15.88761249,11.50437722,5.01084028,9.08077751,0,47.01301006,8.86953929,0,0,35.16728601,53.333778,190.71690652,61.29466666,1,70.5,1749.83859352,2.89424756,84.74940615,5,0.4,1.4,18329,2.68699182,441,23.05167728,15.02536524,15.44488277,13.32058513,12.33862222,10.60497554,8.45977592,68.97174546,20.41752165,10.5,0.1775329,7.11111111,5.42361111,4.05666667,1.9625,1.50544218,0.89593963,0.47619048,0.29531636,1.137E-05,19.0900047,11.54812322,10.65454651,9.16878585,7.9658854,6.24472363,471.78124737,2326.58928571,2327.33723467,2326.85716296,2857.48553616,2764.83260145,28.65992123,0.61814236,0.37752389,0.21718985,0.12696049,3.84492156,345.27382629,441.215137712,32,350.608,102.26,2.5632,187.4907129385,72.084024748,4,48.968,37.3,0.0909,24.0599489945,427.196747996,30,320.84,96.19,1.9924,171.7716358907,0.1687372975,0.1526243611,0.1333333333,0.3877741969,0.0456233688,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.63636364,1.01567398,0,10.34967602,24.4259117,0,45.10983081,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.58886547,0.30924365,0.17300601,0,0,0,4.5,3.22290821,3.21999329,3.72077029,1.73609071,1.87994098,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.14709175,0.375,-2.24889726,78,0.5,130,4.5,12,2.5,0.92773094,0.92333998,2.57403127,0.81127812,0,0,0,0,0,0,0,79.88541853,2.5,2,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,6.83333333,0,1.31607401,1.2,1.09861229,0,15.34720967,0,0,5.01084028,9.08077751,0,15.67100335,0,0,0,0,0,34.77558772,0,1,10,9,0.81127812,4,0,0,0,150,1,48,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.35546189,0.92773094,0.51901804,0,0,0,79.88541853,6.625,6.6302682,5.82314913,11.680798,10.83587089,2.89383797,0.5,0,0,0,1.22474487,7.34846923,29,20,33,24,1020,8,5,580,263,176,8694,1,67,33,15,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,4,20,8270,229,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,0,0,0,0,71,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,28,94,103,1873,19.35886811,5.96803757,2.20426975,70.24618913,218.86451878,62.53553831,50.10183657,13.5046642,8.86953929,0,0,0,0,0.71611104,0.41422798,0.2523988,0.14832474,0.09054943,0.0564122,9.06896552,0.59381799,0.32325538,0.18240734,0.10355658,0.05961228,0.03414105,129.17241379,1.63926038,1.63890321,1.6391618,1.47113573,1.4986003,0,1.53181595,13.66952319,20.76722023,13.88193394,12.75592793,11.86197547,10.09778402,81.11386121,1.46016647,134.18311869,390,0.67104128,22294,128.07597403,6505,8,0.96976614,3.98394663,60.96317035,0,0,0,0,0,0,0,0,424.12228627,2.36325273,6.04053682,21.85731272,5.23746451,4.61330049,0.28787879,0.00990715,0.12525253,0.07908375,0.0581592,0.03428498,0.0302285,0.0194781,0.0148757,0.01189258,85.65369414,49.09253494,0.68965517,2.06137796,1.84126984,20.97786549,0.2,40.76002054,15.88761249,11.50437722,10.02168056,0,0,31.34200671,8.86953929,0,0,35.16728601,53.333778,155.94131879,61.29466666,1,63.5,1195.58822283,2.73784501,77.14988345,5,0.4,1.4,13349,2.08821452,387,20.76722023,13.66952319,13.88193394,12.75592793,11.86197547,10.09778402,8.45977592,63.03077243,17.58797192,9.5,0.09907152,6.88888889,5.29861111,3.89666667,1.85138889,1.17891156,0.62329932,0.35701688,0.21406636,2.784E-05,17.22072172,10.66742756,10.03240363,8.90586625,7.8092081,6.1112477,424.12228627,1727.55357143,1727.97687663,1727.6754359,1967.8553616,1924.20736906,26.11354361,0.62059387,0.40172722,0.2356224,0.13342487,3.59772858,308.53434496,7,0,0,0,0,0,20,4,32,12,20,4,1,0,-1,3,0,0,0.0163918,-4.501,0,158.267,411.664,0,0.033334261,52.332,123.795,82.98,312.646,140.787,-0.961,-3.29,-0.095,-3.868,11.711,1.943,22.711,13.278,-3.254,42.216,622.263,0,0,0,10.2,0,0,1,0.9068037,1260.328,1,-7.359,2.443,2,1,-5.246,1.107,1.02,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,0
124,10322450,Ko-143,0,"Metabolism of KO143, an ABCG2 inhibitor",TRAIN,none,100,recombinant,UPLC-QTOFMS,0,1,0,CC(C)C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H](NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC,1,18.5389042287,-7.0385251,8.7557342925,-8.52450562,2.668,1.386,2.677,False,1.231047,1.3634789107,-0.252694,4.056274,-0.671371,0.622218,-0.517962,1.14018,34,17,37,20,2112,3,4,859,407,186,14486,1,59,28,15,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,3,17,14275,222,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,81,0,0,0,0,0,0,77,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,138,153,3402,24.44927705,9.17077725,4.92510953,101.91392146,267.71634218,24.54019378,91.4814451,18.02992409,6.75410468,5.39853198,10.55059766,0,0,0.72893318,0.43187525,0.28793699,0.16405235,0.10211347,0.06202689,11.97058824,0.61348041,0.32460899,0.19153235,0.08865906,0.04810342,0.0264524,200.11764706,1.76171281,1.76014341,1.76137735,1.28848006,1.35899317,0,1.50203233,15.97938417,24.78372809,16.12447169,11.97582125,10.82402807,9.05592616,97.40235768,1.97231834,189.05771301,466,0.54074912,35547,147.16853841,15354,10,0.97382697,6.59467276,77.86318354,0,0,0,0,0,0,0,0,526.38506092,2.07226575,6.64559277,39.42560554,6.97666086,6.06417112,0.25675676,0.0083141,0.07142857,0.05637947,0.04708781,0.0307963,0.02546139,0.01693664,0.01495383,0.01263426,100.80200913,46.95217296,0.5,1.98393948,1.78165939,23.2928731,0.25,21.83833217,7.01278132,7.01278132,17.5536868,9.08077751,0,47.01301006,6.24618487,0,0,21.22210975,80.74522328,226.54446045,82.11571339,1,74.5,2574.11848825,3.02816836,83.7033886,4,0.35294118,1.35294118,22541,3.91244371,463,24.78372809,15.97938417,16.12447169,11.97582125,10.82402807,9.05592616,6.88653164,68.3771808,23.47074483,9.5,0.25773697,4,3.32638889,2.91944444,1.84777778,1.50222222,0.86376842,0.64301461,0.44219907,8.75E-06,20.85833406,12.01053263,10.72581164,6.47211137,5.09896258,3.86205084,526.38506092,2892.8452381,2895.36280893,2893.42480569,4028.28944306,3811.60967583,30.89039796,0.59961485,0.32672114,0.18571157,0.10968606,4.14284581,337.86359582,469.25767122,34,378.288,100.73,3.6373,199.9008764373,422.229616344,30,325.768,111.73,2.3802,174.1217965024,97.065339908,6,72.104,20.23,0.7772,34.1199518815,4.349952483,4.5180295129,5,5.5229856649,3.0625321668,30,17,33,20,1416,3,4,658,309,164,9838,1,54,25,13,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,3,17,9677,199,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,81,0,0,0,0,0,0,77,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,23,105,123,2283,20.59153573,7.86730573,3.65578212,70.08075683,194.43860707,26.68147659,111.83949505,9.01496204,6.75410468,5.39853198,10.55059766,0,0,0.71922071,0.43317978,0.27853801,0.1632285,0.09823633,0.06164448,10.3,0.57990998,0.31290579,0.17414504,0.08914457,0.04759646,0.02595154,152.2,1.88102189,1.87937984,1.88594276,1.43886809,1.50997375,0,1.57518823,14.29493275,21.57662131,13.64836251,11.09953809,9.72539639,8.75351584,79.17653311,1.58,135.36963972,436,0.49206285,28403,125.38145466,8879,10,0.93871738,5.3999969,65.13986566,0,0,0,0,0,0,0,0,434.75853191,2.64963142,6.31954342,28.84,5.96445409,5.24827586,0.21212121,0.00682036,0.07256236,0.05002572,0.05017172,0.03200397,0.0247955,0.01572961,0.01542702,0.01240539,90.51084925,45.01357279,0.56666667,2.0281304,1.83673469,21.21343156,0.25,28.1705798,7.01278132,7.01278132,22.56452708,9.08077751,0,47.01301006,6.24618487,0,0,21.22210975,48.91205866,153.26672534,84.2569962,1,66.5,1635.18794688,2.79075915,73.60592186,4,0.35294118,1.35294118,16607,2.55658226,423,21.57662131,14.29493275,13.64836251,11.09953809,9.72539639,8.75351584,6.88653164,60.3787064,18.85032811,7,0.12958678,3.55555556,2.70138889,2.75944444,1.79222222,1.33895692,0.66064342,0.47823759,0.28532407,2.475E-05,17.39729936,10.32589114,8.5331072,6.06183103,4.71204935,3.6851191,434.75853191,1908.86904762,1910.49238549,1901.48532752,2530.8162926,2407.19896575,27.48763253,0.59130952,0.33832401,0.191986,0.12369271,3.83974737,290.6192223,5,0,4,0,12,0,0,12,9,20,28,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,64,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,4,3,16,4.96103896,0.97735747,0,31.83316463,73.27773511,13.73124643,5.01084028,0,0,0,0,0,0,0.9,0.5,0.5,0,0,0,1.8,0.78944272,0.4309017,0.3618034,0,0,0,6.4,3.21137562,3.21016722,3.21079343,2.37875316,2.48433661,17,3.02371578,2,4.5,3,0,0,0,5.75071812,0.32,-3.10112042,44,0.75,68,7,22,1,1.2927051,0.9697417,3.98245215,0.72192809,0,0,0,0,0,0,0,123.85298645,1.75,2.52083333,0.96,1.67332005,1.6,0.75,0,0,0,0,0,0,0,0,0,12.5,5.04166667,0,1.31950791,1.17647059,1.38629436,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,31.83316463,73.27773511,-2.14128282,1,11,16,0.72192809,6,0,0,0,116,0.8,32,4.5,2,3,0,0,0,0,5.5,2.88405377,3,0,0,0,0,0,0,0,0,0,0.5,3.9472136,1.7236068,2.17082039,0,0,0,123.85298645,15.125,15.1302682,15.1275376,20.180798,19.33587089,3.97235687,0.6,0,0,0,1.26491106,12.64911064,8,0,2,0,0,0,17,6,34,4,17,7,1,0,-2,3,0,0,0.0153219,-4.894,0,149.949,497.023,0,0.0606997261,114.504,117.332,79.585,108.726,171.325,-1.347,-2.249,0.021,-3.208,14.102,2.766,24.462,17.86,-3.681,49.109,761.476,67.537,0,0,8.25,0,0,2,0.8195451,1465.871,0,-9.4,2.797,3,1,0,1.186,1.165,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,6
125,54718618,tecarfarin,1,"Pharmacokinetics and pharmacodynamics of tecarfarin, a novel vitamin K antagonist oral anticoagulant",EXT_B,yes,none,unknown,unknown,0,1,1,CC(C(F)(F)F)(C(F)(F)F)OC(=O)C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O,1,12.2,-9.55745602,13.96,-7.03684664,3.598,1.445,2.845,False,1.2327144763,1.3710148212,1.76964,3.35792,-0.795691,0.625303,-0.510782,1.136085,32,16,34,17,1504,0,3,808,390,174,13402,2,59,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,13272,208,0,0,0,0,0,0,0,48,0,0,0,0,0,0,0,0,0,0,0,0,264,0,66,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,18,152,120,3184,23.37892606,8.00255035,4.38188801,33.0732954,108.07977141,76.65083406,39.86113565,16.19060781,119.11127561,5.19094109,5.0612696,0,0,0.74678052,0.43361771,0.29196927,0.177449,0.11352567,0.07215208,12.1875,0.50421679,0.26231137,0.13179892,0.07064801,0.03494958,0.01975728,199,2.00125225,1.99834397,2.00463074,1.38321101,1.47259096,0,1.54318995,14.74300206,23.89697675,15.4743715,12.06653197,9.08205355,6.71014303,122.63335744,1.94921875,135.05893008,727,0.62932552,65508,130.70987901,15564,18.75,0.78693412,5.84659478,73.34446798,0,17.1500058,0,0,0,0,0,0,386.06912484,7.14336551,5.52629481,30.5,7.50591165,6.41935484,0.29411765,0.01329057,0.11740042,0.06038136,0.04981132,0.03225309,0.02030612,0.01520412,0.01703587,0.009525,96.26836143,93.78726907,0.5,1.9019649,1.69162996,20.57240038,0.66666667,24.32565156,5.0612696,0,0,6.37784612,12.4588308,24.6859654,15.67100335,105.06271232,0,49.66006875,41.22058506,56.14259727,62.55260039,0.875,78,2564.83809524,2.88154844,75.88653569,1.5,0.125,1.125,29837,5.51349144,585,23.89697675,14.74300206,15.4743715,12.06653197,9.08205355,6.71014303,5.34710753,62.3554608,23.4316372,10,0.30568309,6.22222222,3.5625,2.64,1.45138889,0.8122449,0.50173611,0.44293273,0.238125,3.41E-05,16.13493723,8.91858669,6.9853426,4.80406461,2.7959661,1.837427,403.21913063,2445.875,2450.45453193,2440.0286953,3703.94921956,3441.94396253,29.9276974,0.6204816,0.36506337,0.17234398,0.08471037,3.99237696,292.38684234,459.0672664159,32,326.304,79.57,4.4975,175.388666967,294.0539205798,22,231.448,93.4,0.8209,124.6163746146,182.016634068,11,110.928,20.23,1.862,57.6215235408,1.6155332291,2.0864705034,2,4.6169055858,0.4408700322,22,16,24,17,624,0,3,438,205,116,4828,2,36,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,4720,137,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,66,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,18,71,72,1093,13.90951278,5.38257706,2.60329642,39.61224632,78.83654153,78.79211688,39.65354476,7.17564577,14.04856329,5.19094109,5.0612696,0,0,0.71317591,0.43993961,0.28543746,0.18141599,0.11634553,0.07327945,9.31818182,0.51668865,0.27419038,0.14277983,0.07611928,0.03991585,0.02164994,99.36363636,2.1107344,2.11023835,2.11049543,1.85376896,1.88646208,0,1.55219992,10.55855065,15.68986997,9.70487362,8.16371942,6.63169497,5.34940007,50.865691,1.37603306,60.97490207,384,0.47099863,18114,76.30533911,4011,10,0.82257114,3.40313748,43.7478502,0,34.30001159,0,0,0,0,0,0,234.07085765,2.94325656,5.36469377,16.24793388,5.47683038,4.73160173,0.1875,0.0117918,0.08496732,0.046875,0.056,0.03027778,0.01823129,0.01460376,0.01231418,0.0084375,66.47720155,38.74751589,0.72727273,2.04329209,1.88571429,15.72037011,0.66666667,57.14666072,5.0612696,0,0,0,7.64151263,0,15.67100335,0,0,67.44771981,16.18828415,28.35028054,70.86413844,1,49,806.79047619,2.65150264,48.59136974,1.5,0.125,1.125,9304,3.52134744,357,15.68986997,10.55855065,9.70487362,8.16371942,6.63169497,5.34940007,5.34710753,40.85332282,11.53593153,4.5,0.0825426,2.88888889,1.6875,1.68,0.75694444,0.38285714,0.24826389,0.19702696,0.118125,0.0003858,11.36715039,6.58056913,4.8545141,3.42536767,2.27520333,1.58044587,268.37086925,800.04166667,800.24411604,800.13918282,932.21404821,912.29790905,21.58039785,0.58928571,0.34915377,0.18137374,0.09914412,3.3761087,172.88096703,11,0,10,0,96,0,0,62,38,56,334,0,18,9,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,490,64,0,0,0,0,0,0,0,48,0,0,0,0,0,0,0,0,0,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,16,12,136,10.57142857,2.27755588,1.77712624,10.61105488,29.24322988,13.73124643,5.01084028,0,105.06271232,0,0,0,0,0.86363636,0.45,0.34027778,0.20833333,0.125,0,3.45454545,0.47409095,0.23575002,0.11487399,0.06133146,0.01785714,0,24.72727273,5.52666112,5.47869376,5.61061451,2.53622669,2.98121545,73,4.74840858,4.5,9.5,6.125,3.75,1.125,0,35.3564759,0.59504132,-11.25881036,368,0.84768519,4310,27.25,262,10,0.70725007,2.18881993,15.24045539,0.84535094,0,0,0,0,0,0,0,163.65908379,6.93923611,3.359375,3.66942149,2.65603943,2.47272727,0.6,0,0.18518519,0.0625,0,0,0,0,0,0,32,44.1875,0,1.45948011,1.25714286,4.15888308,0,15.87252925,0,0,5.01084028,-2.14128282,4.81731818,0,0,105.06271232,0,0,10.61105488,24.4259117,0,1,32,136,1.32217935,19.9,0,0,0,1910,1.74228649,224,9.5,4.5,6.125,3.75,1.125,0,0,17.0625,8.63407201,6,0,3.33333333,1.125,0,0,0,0,0,0,0.125,5.21500043,2.35750022,2.06773173,1.10396634,0.16071429,0,163.65908379,114.625,115.7697994,112.66837241,270.45560023,227.09536294,10.36048992,0.67792208,0.36765053,0.07438017,0,1.79441164,56.25140379,5,0,0,0,0,0,16,2,32,0,16,5,2,2,0,1,0,1,0.007814,-7.446,0,105.646,94.384,0,0.0014120888,291.283,85.393,100,986.416,4753.697,-0.356,-5.917,0.652,-1.96,11.267,4.942,19.289,9.632,-6.553,41.619,671.871,0,180.559,180.559,5.25,0,0,1,0.8148311,1204.434,0,-6.735,2.668,0,0,-6.339,1.277,1.268,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3
126,91146589,Butyryl-(R)-Propranolol,1,Carboxylesterase in the liver and small intestine ofexperimental animals and human--- Substrate Specificity of Carboxylesterase Isozymes andTheir Contribution to Hydrolase Activity in Human Liver andSmall Intestine,TRAIN,minor,2.78,Microsome,Fluorescence HPLC,1,0,0,CCCC(=O)O[C@H](C[NH2+]C(C)C)COc1cccc(c12)cccc2,0,3.39,-8.38132954,13.9271657562,-6.11521912,2.385,1.363,2.643,False,1.233544,1.3533281974,-4.082298,3.212582,-0.658024,0.583727,-0.508626,1.092353,24,10,25,11,876,1,2,469,230,114,5887,1,32,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,6018,127,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,12,86,86,1470,18.59628869,9.53005285,6.01268974,63.15869664,209.43096613,62.25677872,43.27734837,18.02992409,5.65210217,5.39853198,0,0,0,0.72348319,0.46386222,0.31073427,0.19311441,0.12784296,0.08357452,9.58333333,0.61777811,0.34926224,0.19892432,0.09992042,0.05377326,0.03029908,122.5,2.28734564,2.2851694,2.28650794,1.33017678,1.43321764,0,1.82477669,11.59655545,17.36359655,9.94349653,7.33834774,6.00861901,4.6801733,50.7515985,1.31944444,46.78368333,281,0.38826871,12878,81.57997835,5763,6.25,1.04778671,7.38431725,49.91117739,0,0.02496178,0,0,0,0,0,0,407.17938632,1.81835569,4.83018197,20.33333333,6.03612314,5.32608696,0.18,0.00769989,0.06944444,0.03710938,0.03185185,0.01636905,0.01587302,0.01065613,0.01111391,0.00815104,72.33555199,19.99151089,0.41666667,1.97188301,1.84615385,16.29573426,0.5,18.05488587,9.9459821,0,0,9.08077751,18.52556751,15.67100335,0,0,0,63.97400806,38.77697881,114.24528205,118.92986283,1,51.5,1319.42857143,2.59436094,49.84788545,2,0.2,1.2,9049,4.27520689,274,17.36359655,11.59655545,9.94349653,7.33834774,6.00861901,4.6801733,3.55534806,41.81709481,12.74098406,4.5,0.11549842,2.22222222,1.1875,0.95555556,0.45833333,0.42857143,0.30902778,0.30007559,0.195625,0.00028935,14.82667469,8.73155595,6.3655784,3.79697601,2.52734332,1.69674876,407.2043481,1179.80952381,1180.92576924,1180.22414796,2002.14546966,1859.48335363,23.54605077,0.55491071,0.3012953,0.16342904,0.08863899,3.60520001,176.43722691,330.2063701761,24,278.256,52.14,2.9023,143.7009635379,87.0451530439,6,75.256,40.13,-0.4636,36.7898332233,260.1645053641,19,219.168,46.07,1.5513,113.7603615029,0.3345773587,0.3433712951,0.3157894737,0.8710657695,-0.2988461291,6,0,5,0,16,0,0,31,20,20,73,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,118,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,8,6,32,5.48051948,2.70370789,4.88366084,39.1696667,56.99379398,0,24.54418998,0,0,0,0,0,0,0.83192731,0.55401112,0.4365044,0.28867513,0.28867513,0,3.33333333,0.62178502,0.39378169,0.22440169,0.15137472,0.10206207,0,10.66666667,2.98905293,2.98804524,2.98856745,2.27024497,2.3639497,14,2.62721485,2.77005561,4.99156383,2.18252198,0.8660254,0.57735027,0,8.41357461,0.66666667,-5.06759975,97,0.47222222,334,9,58,2.75,1.18134508,2.46962062,6.1106705,1.45914792,17.1500058,0,0,0,0,0,0,103.55764485,2.62731481,2.48819444,2,2.36643191,2.13333333,0.3,0,0.08888889,0.08333333,0,0,0,0,0,0,17.7750342,9.95277778,0,1.51308575,1.38461538,2.48490665,0,32.82100915,0,0,0,0,0,0,0,0,0,16.44604732,5.57361358,65.8669806,0,1,14,32,1.45914792,7.36666667,0,0,0,323,2.05210839,62,4.99156383,2.77005561,2.18252198,0.8660254,0.57735027,0,0,6.70833333,3.50809781,1.5,0,0.44444444,0.25,0,0,0,0,0,0,0.28867513,3.73071014,1.96890846,1.12200847,0.45412415,0.20412415,0,120.70765065,27.875,27.8847838,27.87971268,37.26433915,35.69518879,5.69942331,0.50277778,0.20165945,0.07792208,0,1.57682133,16.00402782,19,10,20,11,444,1,2,345,167,92,3234,1,25,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,3306,103,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,60,59,792,14.00330236,6.66440584,4.030438,41.13903574,152.43717216,78.12930797,23.5364078,9.01496204,5.65210217,5.39853198,0,0,0,0.71920663,0.45823519,0.30973437,0.19323461,0.12344373,0.0854795,8.78947368,0.60753569,0.33925721,0.19836669,0.09872315,0.05275836,0.03047228,83.36842105,2.18250737,2.18059343,2.18186059,1.37968485,1.47490597,0,1.71463773,9.1647038,13.66492594,8.05309374,5.99027304,4.69086182,4.01753634,31.25819952,1.29639889,30.29589681,209,0.39869866,6796,58.37626263,2849,4.75,1.01777162,4.91177316,36.33364359,0,0.02496178,0,0,0,0,0,0,315.28255807,1.77651077,3.87520377,13.65096953,5.35631016,4.63157895,0.175,0.00884749,0.07692308,0.0325,0.0378836,0.01827485,0.01496599,0.01202877,0.01127488,0.011,56.92794549,13.23684044,0.52631579,1.99452162,1.86885246,13.11768043,0.5,24.91245307,9.9459821,0,5.01084028,0,18.52556751,0,0,0,0,53.36295319,32.94198637,51.67787449,118.92986283,0.83333333,40.5,680,2.52398607,38.12741703,2,0.2,1.2,4897,4.37806448,209,13.66492594,9.1647038,8.05309374,5.99027304,4.69086182,4.01753634,3.55534806,32.45014445,9.37305806,3.5,0.06193246,2,0.8125,0.79555556,0.34722222,0.2244898,0.16840278,0.13529856,0.11,0.00141753,11.54317814,6.78514412,5.15753384,3.06041777,2.0048175,1.43219733,315.30751985,628.55952381,629.13190886,628.74240338,990.09684123,925.72888219,19.27937946,0.56409774,0.30403158,0.15866848,0.09327831,3.18639504,127.32831336,4,0,0,0,1,0,10,3,24,0,10,9,1,0,1,3,0,0,0.0059921,-3.76,0,44.675,394.41,0,0.009616195,270.181,53.941,100,931.421,506.851,-0.067,-7.071,0.741,-2.59,12.154,4.687,15.627,7.233,-4.945,39.817,709.266,0,0,0,4.25,0,0,1,0.7821724,1228.627,0,-8.176,2.62,0,0,-7.414,1.177,1.183,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,6,2
127,101631878,Valeryl-(R)-Propranolol,1,Carboxylesterase in the liver and small intestine ofexperimental animals and human--- Substrate Specificity of Carboxylesterase Isozymes andTheir Contribution to Hydrolase Activity in Human Liver andSmall Intestine,TRAIN,minor,3.9,Microsome,Fluorescence HPLC,1,0,0,CCCCC(=O)O[C@H](C[NH2+]C(C)C)COc1cccc(c12)cccc2,0,3.3377561325,-8.40494537,7.0689643513,-5.48179388,2.422,1.371,2.651,False,1.233172,1.3528596564,-3.964513,3.264753,-0.690576,0.578901,-0.477424,1.056325,25,10,26,11,1032,1,2,521,255,118,6668,1,33,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,6806,131,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,12,92,104,1666,19.58270818,10.29592264,6.58124703,68.99368908,225.71490727,62.25677872,43.27734837,18.02992409,5.65210217,5.39853198,0,0,0,0.72282813,0.46525213,0.31203182,0.19506026,0.12642512,0.08610547,10.2,0.62135126,0.35505984,0.20361005,0.10454631,0.05509028,0.0314453,133.28,2.25247005,2.25039559,2.25166328,1.32143678,1.42230752,0,1.81571393,12.09655545,18.07070333,10.29704992,7.60735014,6.06840559,4.99411721,55.33968764,1.408,51.36281799,285,0.37584819,14034,85.98756521,6795,6.25,1.06517953,8.06488194,52.89561745,0,0.02496178,0,0,0,0,0,0,429.29831989,1.80043903,4.98907085,22.2112,6.30449575,5.55333333,0.17307692,0.00607886,0.06734007,0.03598485,0.03340502,0.01527778,0.01530612,0.00996864,0.01034743,0.0090625,75.33555199,20.69665378,0.4,1.97300006,1.85185185,16.98888144,0.5,18.05488587,9.9459821,0,0,9.08077751,18.52556751,15.67100335,0,0,0,69.8090005,38.77697881,130.52922319,118.92986283,0.85714286,53.5,1507.71428571,2.69868857,51.96789877,2,0.2,1.2,10037,4.43207846,278,18.07070333,12.09655545,10.29704992,7.60735014,6.06840559,4.99411721,3.55534806,43.53678526,13.13093925,4.5,0.11549842,2.22222222,1.1875,1.03555556,0.45833333,0.42857143,0.30902778,0.30007559,0.235625,0.0002046,15.53378147,9.23155595,6.71913179,4.07730609,2.64433343,1.82382743,429.32328168,1352.68452381,1353.90698248,1353.14426433,2264.72452203,2106.81396778,24.47083218,0.55271429,0.29837047,0.15972651,0.09200522,3.71376214,185.51677644,344.2220202401,25,291.432,52.14,3.2924,150.0659056523,101.0608031079,7,88.112,40.13,-0.0735,43.1547753377,260.1645053641,19,218.872,46.07,1.5513,113.7603615029,0.3884496195,0.4025731935,0.3684210526,0.8710657695,-0.0473796171,7,0,6,0,27,0,0,47,29,24,130,0,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,190,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,0,11,9,52,6.48051948,3.66298394,5.48051948,45.00465914,73.27773511,0,24.54418998,0,0,0,0,0,0,0.8140958,0.54500927,0.42267923,0.28375695,0.20412415,0.20412415,4.14285714,0.63397385,0.41148474,0.24592698,0.18361356,0.10703809,0.07216878,14.85714286,2.93108933,2.93040329,2.93075883,2.40381559,2.47712971,19,2.67825774,3.27005561,5.69867061,2.53607538,1.13502781,0.61237244,0.40824829,12.0496027,0.73469388,-6.96246612,101,0.43990741,488,11.48333333,108,2.75,1.23445423,3.39114839,8.13777427,1.44881564,17.1500058,0,0,0,0,0,0,125.67657843,2.60939815,2.64708333,2.73469388,2.79455252,2.47619048,0.25,0,0.07407407,0.0625,0.05333333,0,0,0,0,0,20.7750342,10.58833333,0,1.57461011,1.44827586,3.17805383,0,32.82100915,0,0,0,0,0,0,0,0,0,16.44604732,11.40860602,82.15092173,0,0.66666667,16,52,1.55665671,9.1,0,0,0,449,2.53543315,66,5.69867061,3.27005561,2.53607538,1.13502781,0.61237244,0.40824829,0,8.21194444,4.16631822,1.5,0,0.44444444,0.25,0.16,0,0,0,0,0,0.20412415,4.43781692,2.46890846,1.47556186,0.73445423,0.32111426,0.14433757,142.82658422,47,47.0120416,47.00580022,58.55610973,56.62484775,7.05637976,0.50238095,0.20941558,0.08468615,0.04383117,1.74635265,20.82106089,19,10,20,11,444,1,2,345,167,92,3234,1,25,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,3306,103,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,60,59,792,14.00330236,6.66440584,4.030438,41.13903574,152.43717216,78.12930797,23.5364078,9.01496204,5.65210217,5.39853198,0,0,0,0.71920663,0.45823519,0.30973437,0.19323461,0.12344373,0.0854795,8.78947368,0.60753569,0.33925721,0.19836669,0.09872315,0.05275836,0.03047228,83.36842105,2.18250737,2.18059343,2.18186059,1.37968485,1.47490597,0,1.71463773,9.1647038,13.66492594,8.05309374,5.99027304,4.69086182,4.01753634,31.25819952,1.29639889,30.29589681,209,0.39869866,6796,58.37626263,2849,4.75,1.01777162,4.91177316,36.33364359,0,0.02496178,0,0,0,0,0,0,315.28255807,1.77651077,3.87520377,13.65096953,5.35631016,4.63157895,0.175,0.00884749,0.07692308,0.0325,0.0378836,0.01827485,0.01496599,0.01202877,0.01127488,0.011,56.92794549,13.23684044,0.52631579,1.99452162,1.86885246,13.11768043,0.5,24.91245307,9.9459821,0,5.01084028,0,18.52556751,0,0,0,0,53.36295319,32.94198637,51.67787449,118.92986283,0.83333333,40.5,680,2.52398607,38.12741703,2,0.2,1.2,4897,4.37806448,209,13.66492594,9.1647038,8.05309374,5.99027304,4.69086182,4.01753634,3.55534806,32.45014445,9.37305806,3.5,0.06193246,2,0.8125,0.79555556,0.34722222,0.2244898,0.16840278,0.13529856,0.11,0.00141753,11.54317814,6.78514412,5.15753384,3.06041777,2.0048175,1.43219733,315.30751985,628.55952381,629.13190886,628.74240338,990.09684123,925.72888219,19.27937946,0.56409774,0.30403158,0.15866848,0.09327831,3.18639504,127.32831336,4,0,0,0,1,0,10,3,25,0,10,10,1,0,1,3,1,0,0.0057808,-4.045,0,36.716,427.861,0,0.0086705097,270.609,53.545,100,1108.2,611.585,-0.045,-7.144,0.855,-2.345,12.672,5.106,16.041,7.024,-5.252,41.467,735.186,0,0,0,4.25,0,0,1,0.7778319,1285.81,0,-8.08,2.635,1,0,-7.425,1.216,1.207,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,6,3
128,93477809,Isovaleryl-(R)-Propranolol,0,Carboxylesterase in the liver and small intestine ofexperimental animals and human--- Substrate Specificity of Carboxylesterase Isozymes andTheir Contribution to Hydrolase Activity in Human Liver andSmall Intestine,TRAIN,minor,1.43,Microsome,Fluorescence HPLC,1,0,0,CC(C)CC(=O)O[C@H](C[NH2+]C(C)C)COc1cccc(c12)cccc2,0,3.7513945407,-8.38161278,12.4804555205,-6.0038166,2.51,1.379,2.659,False,1.23293,1.3535936244,-3.703893,3.541313,-0.699493,0.586953,-0.465312,1.052265,25,10,26,11,1013,1,2,492,242,120,6572,1,33,13,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,6716,133,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,12,91,83,1644,19.58270818,9.66750195,6.58124703,68.99368908,225.71490727,62.25677872,43.27734837,18.02992409,5.65210217,5.39853198,0,0,0,0.7293536,0.4597076,0.31718737,0.1905294,0.12854962,0.0828805,9.68,0.62787673,0.34951531,0.21216322,0.10045556,0.05399468,0.03015362,131.52,2.28384924,2.28171974,2.28302051,1.33247857,1.43505604,0,1.83683403,11.9523975,18.23384004,10.78437051,7.43064677,6.2989315,4.72418835,56.77865108,1.344,50.61335106,287,0.42801151,13888,86.58286436,6602,6.25,1.04854592,7.57263478,52.76590126,0,0.02496178,0,0,0,0,0,0,429.29831989,1.82067051,5.04059863,21.4592,6.20752232,5.48,0.21153846,0.00917707,0.06535948,0.04356061,0.02986111,0.01963602,0.01759324,0.00996864,0.01290171,0.00841518,74.47060427,20.70371535,0.4,1.95042632,1.80722892,16.70119937,0.5,18.05488587,9.9459821,0,0,9.08077751,18.52556751,15.67100335,0,0,0,74.58506294,34.00091638,130.52922319,118.92986283,1,53.5,1485.71428571,2.62268319,52.37181707,2,0.2,1.2,9922,4.39465138,280,18.23384004,11.9523975,10.78437051,7.43064677,6.2989315,4.72418835,3.55534806,43.83194835,14.58365411,5.5,0.16518723,2.22222222,1.4375,0.95555556,0.56944444,0.51020408,0.30902778,0.37414966,0.235625,0.00023625,15.69691818,9.087398,7.21354939,3.91776682,2.64573946,1.71875629,429.32328168,1330.68452381,1331.90698248,1331.14426433,2242.72452203,2084.81396778,24.38561769,0.56538095,0.29268793,0.15978985,0.08463011,3.66737237,187.2123762,344.2220202401,25,291.544,52.14,3.1483,150.0659056523,101.0608031079,7,88.16,40.13,-0.2176,43.1547753377,260.1645053641,19,218.984,46.07,1.5513,113.7603615029,0.3884496195,0.4025864903,0.3684210526,0.8710657695,-0.1402694514,7,0,6,0,26,0,0,38,24,26,114,0,4,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,176,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,10,6,48,6.48051948,2.61974382,5.48051948,45.00465914,73.27773511,0,24.54418998,0,0,0,0,0,0,0.83740105,0.52098294,0.43191371,0.23570226,0.23570226,0,3.42857143,0.65727909,0.38745842,0.28142564,0.14372874,0.08333333,0,13.71428571,3.25860169,3.25776546,3.25819884,2.62621368,2.71293225,21,2.95322317,3.12589766,5.86180732,3.02339596,0.94280904,0.94280904,0,12.99906035,0.65306122,-6.4268918,103,0.60515873,450,11.83333333,91,2.75,1.16237525,2.4253287,7.8992653,1.37878349,17.1500058,0,0,0,0,0,0,125.67657843,2.62962963,2.69861111,2.6122449,2.52605471,2.28571429,0.41666667,0,0.06349206,0.125,0,0,0,0,0,0,19.91008648,10.79444444,0,1.51120939,1.35483871,2.89037176,0,32.82100915,0,0,0,0,0,0,0,0,0,21.22210975,6.63254359,82.15092173,0,1,16,48,1.37878349,9.4,0,0,0,424,2.13260046,68,5.86180732,3.12589766,3.02339596,0.94280904,0.94280904,0,0,8.44444444,4.58584578,2.5,0,0.44444444,0.5,0,0,0,0,0,0,0.23570226,4.60095363,2.32475051,1.96997946,0.57491496,0.33333333,0,142.82658422,43,43.0120416,43.00580022,54.55610973,52.62484775,6.78621813,0.54761905,0.19047619,0.0952381,0,1.65406895,21.90865123,19,10,20,11,444,1,2,345,167,92,3234,1,25,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,3306,103,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,60,59,792,14.00330236,6.66440584,4.030438,41.13903574,152.43717216,78.12930797,23.5364078,9.01496204,5.65210217,5.39853198,0,0,0,0.71920663,0.45823519,0.30973437,0.19323461,0.12344373,0.0854795,8.78947368,0.60753569,0.33925721,0.19836669,0.09872315,0.05275836,0.03047228,83.36842105,2.18250737,2.18059343,2.18186059,1.37968485,1.47490597,0,1.71463773,9.1647038,13.66492594,8.05309374,5.99027304,4.69086182,4.01753634,31.25819952,1.29639889,30.29589681,209,0.39869866,6796,58.37626263,2849,4.75,1.01777162,4.91177316,36.33364359,0,0.02496178,0,0,0,0,0,0,315.28255807,1.77651077,3.87520377,13.65096953,5.35631016,4.63157895,0.175,0.00884749,0.07692308,0.0325,0.0378836,0.01827485,0.01496599,0.01202877,0.01127488,0.011,56.92794549,13.23684044,0.52631579,1.99452162,1.86885246,13.11768043,0.5,24.91245307,9.9459821,0,5.01084028,0,18.52556751,0,0,0,0,53.36295319,32.94198637,51.67787449,118.92986283,0.83333333,40.5,680,2.52398607,38.12741703,2,0.2,1.2,4897,4.37806448,209,13.66492594,9.1647038,8.05309374,5.99027304,4.69086182,4.01753634,3.55534806,32.45014445,9.37305806,3.5,0.06193246,2,0.8125,0.79555556,0.34722222,0.2244898,0.16840278,0.13529856,0.11,0.00141753,11.54317814,6.78514412,5.15753384,3.06041777,2.0048175,1.43219733,315.30751985,628.55952381,629.13190886,628.74240338,990.09684123,925.72888219,19.27937946,0.56409774,0.30403158,0.15866848,0.09327831,3.18639504,127.32831336,4,0,0,0,1,0,10,3,25,0,10,9,1,0,1,3,1,0,0.0059551,-4.045,0,34.401,416.876,0,0.0121128914,262.395,51.512,100,1165.67,645.937,0.056,-6.841,0.855,-2.428,12.378,5.008,16.219,7.121,-5.025,41.341,713.672,0,0,0,4.25,0,0,1,0.7941046,1268.577,0,-8.372,2.657,1,0,-7.207,1.224,1.192,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,6,2
129,20165203,Hydroxyethyl-(R)-flurbiprofen,0,Carboxylesterase in the liver and small intestine ofexperimental animals and human--- Substrate Specificity of Carboxylesterase Isozymes andTheir Contribution to Hydrolase Activity in Human Liver andSmall Intestine,TRAIN,maybe,40,Microsome,Fluorescence HPLC,1,1,0,OCCOC(=O)[C@H](C)c1cc(F)c(cc1)-c2ccccc2,0,5.3271865933,-8.20933437,14.5003146518,-7.30210829,3.58,1.396,2.485,False,1.233981,1.350742618,-0.608246,4.334915,-0.608347,0.585682,-0.508629,1.094311,21,12,22,12,537,1,2,422,206,102,4082,2,31,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,4184,117,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,12,71,78,1014,15.36452011,7.11743561,3.74958222,25.96891127,127.68836493,87.0231335,29.76262114,9.01496204,9.58015577,5.89674509,0,0,16.97040092,0.72582268,0.46046495,0.29624103,0.19420848,0.12397762,0.08105442,9.80952381,0.55962098,0.30707052,0.16269314,0.08829992,0.04681453,0.02556705,96.57142857,2.40923178,2.40758008,2.41078845,1.88006018,1.95959918,0,1.81404194,10.13022896,15.24227621,8.59098994,7.18571365,5.45501522,4.21483,51.60252794,1.62811791,33.20089781,316,0.42607495,13113,68.5965479,3808,8,0.92121156,5.20742774,41.46198967,0,0,0,0,0,0,0,0,311.90529466,2.1426749,6.21946625,17.93197279,5.60696845,4.82857143,0.15909091,0.00470797,0.09195402,0.05241935,0.03587302,0.025,0.02225564,0.01643519,0.01146384,0.006875,63.84010448,29.83967214,0.57142857,1.96789869,1.82608696,14.21629272,1,24.88749129,5.89674509,0,5.01084028,9.08077751,0,15.67100335,16.97040092,0,0,62.25677872,26.25898509,35.39393336,110.47833906,0.85714286,46.5,821.66666667,2.78401087,43.62629038,1,0,1,7629,3.70455914,278,15.24227621,10.13022896,8.59098994,7.18571365,5.45501522,4.21483,3.58351894,36.77096995,11.13443829,3.5,0.03295582,2.66666667,1.625,1.00444444,0.625,0.42285714,0.24652778,0.16049383,0.075625,0.00081841,11.75204063,6.75555144,4.71810101,3.26709692,2.05983912,1.32948648,311.90529466,766.54166667,767.15494923,765.97905432,1032.5567798,982.17572362,20.98110232,0.56377551,0.33274209,0.17086003,0.09169919,3.29699845,149.89041062,288.116172624,21,232.872,46.53,3.1317,122.5480443822,243.0826814239,18,197.904,40.13,2.3461,104.7046149239,62.036779432,4,50.872,40.46,-1.029,24.6926606466,3.9183639713,3.8902343136,4.5,0.9918437963,-2.2799805637,18,12,19,12,316,1,2,283,138,90,2539,2,27,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,2620,104,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,52,42,626,12.31764271,5.0124012,2.59286817,28.29723296,95.12048266,71.15060425,24.54418998,0,9.58015577,5.89674509,0,0,16.97040092,0.72894199,0.45222232,0.29674979,0.19171796,0.12168563,0.07874076,7.66666667,0.54947853,0.29740255,0.15946279,0.088833,0.04586162,0.02495651,69.55555556,2.58564713,2.58389924,2.5883583,2.29545079,2.35528924,0,1.87294757,8.59222415,13.12095586,7.71549447,6.32669271,4.74573952,3.62207497,41.06577081,1.48148148,22.62012234,283,0.47654993,8774,55.99404762,2003,7.25,0.89220766,3.43005373,32.99771801,0,17.1500058,0,0,0,0,0,0,234.40980583,2.87327675,5.94622827,12.44444444,4.70015992,4.09150327,0.18421053,0.01234568,0.09401709,0.05092593,0.03671498,0.02997076,0.0278179,0.01909722,0.01144985,0.01,53.57407086,26.82198112,0.66666667,1.96259879,1.8,12.13685118,1,32.82100915,5.89674509,0,0,0,0,0,16.97040092,0,0,72.86783359,15.64793021,44.80329227,62.55260039,1,39.5,481.66666667,2.53049306,37.09350649,1,0,1,4997,2.83697858,252,13.12095586,8.59222415,7.71549447,6.32669271,4.74573952,3.62207497,3.58351894,31.47698365,9.8880177,3.5,0.02469136,2.44444444,1.375,0.84444444,0.56944444,0.36163265,0.171875,0.10304863,0.06,0.00231481,9.89061348,5.65064854,4.1460325,2.93148885,1.78860335,1.1479994,251.55981162,456.54166667,456.90579406,455.99104381,533.06869794,515.2664318,17.98381978,0.58181217,0.34095908,0.16802173,0.08703701,2.96494617,123.50488706,4,0,3,0,4,0,0,14,10,10,19,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,4,2,10,3.92207792,2.92207792,4.00658496,14.82168411,32.56788227,31.7450585,10.02168056,0,0,0,0,0,0,0.85355339,0.63807119,0.5,0.5,0,0,2.5,0.57716019,0.37748518,0.2236068,0.1,0,0,5,2.25685128,2.2549118,2.25591665,1.2363352,1.33740197,8,1.97474487,1.91421356,3.41421356,1,0.5,0,0,2.39042038,0.5,-2.49877473,58,0.27777778,139,4.33333333,15,2,1.13245553,2.86515433,2.76042248,1,0,0,0,0,0,0,0,89.15630544,1.625,1.625,1,1.82574186,1.66666667,0.16666667,0,0.11111111,0,0,0,0,0,0,0,12.89949494,6.5,0,1.41421356,1.33333333,1.38629436,0,31.7450585,0,0,10.02168056,0,0,0,0,0,0,0,0,0,47.38956638,0.5,10,10,1,3.83333333,0,0,0,134,1.70710678,24,3.41421356,1.91421356,1,0.5,0,0,0,3.61111111,1.89301847,0.5,0,0.22222222,0,0,0,0,0,0,0,0.5,2.30864075,1.13245553,0.4472136,0.1,0,0,89.15630544,8.75,8.757526,8.75362514,15.97256858,14.76552984,3.16090075,0.41666667,0.16666667,0,0,1.33419873,6.78174419,3,0,0,0,0,0,12,2,21,0,12,6,1,0,0,3,0,0,0.0062937,-4.308,0,93.487,187.358,0,0.0888164314,274.62,57.154,100,1286.347,977.588,-0.653,-5.805,0.334,-1.699,9.932,3.777,13.967,7.435,-4.804,32.216,587.886,0,32.421,32.421,3.7,0,0,1,0.8168593,989.494,0,-6.55,2.741,1,0,-6.374,1.201,1.186,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,3
130,20165203,Hydroxyethyl-(S)-flurbiprofen,0,Carboxylesterase in the liver and small intestine ofexperimental animals and human--- Substrate Specificity of Carboxylesterase Isozymes andTheir Contribution to Hydrolase Activity in Human Liver andSmall Intestine,TRAIN,maybe,6.25,Microsome,Fluorescence HPLC,1,0,0,OCCOC(=O)[C@@H](C)c1cc(F)c(cc1)-c2ccccc2,0,5.66,-8.22721481,14.1431984006,-7.30684042,3.58,1.396,2.485,False,1.234035,1.350569354,-0.502455,4.337005,-0.616118,0.585988,-0.509113,1.095101,21,12,22,12,537,1,2,422,206,102,4082,2,31,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,4184,117,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,21,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,12,71,78,1014,15.36452011,7.11743561,3.74958222,25.96891127,127.68836493,87.0231335,29.76262114,9.01496204,9.58015577,5.89674509,0,0,16.97040092,0.72582268,0.46046495,0.29624103,0.19420848,0.12397762,0.08105442,9.80952381,0.55962098,0.30707052,0.16269314,0.08829992,0.04681453,0.02556705,96.57142857,2.40923178,2.40758008,2.41078845,1.88006018,1.95959918,0,1.81404194,10.13022896,15.24227621,8.59098994,7.18571365,5.45501522,4.21483,51.60252794,1.62811791,33.20089781,316,0.42607495,13113,68.5965479,3808,8,0.92121156,5.20742774,41.46198967,0,0,0,0,0,0,0,0,311.90529466,2.1426749,6.21946625,17.93197279,5.60696845,4.82857143,0.15909091,0.00470797,0.09195402,0.05241935,0.03587302,0.025,0.02225564,0.01643519,0.01146384,0.006875,63.84010448,29.83967214,0.57142857,1.96789869,1.82608696,14.21629272,1,24.88749129,5.89674509,0,5.01084028,9.08077751,0,15.67100335,16.97040092,0,0,62.25677872,26.25898509,35.39393336,110.47833906,0.85714286,46.5,821.66666667,2.78401087,43.62629038,1,0,1,7629,3.70455914,278,15.24227621,10.13022896,8.59098994,7.18571365,5.45501522,4.21483,3.58351894,36.77096995,11.13443829,3.5,0.03295582,2.66666667,1.625,1.00444444,0.625,0.42285714,0.24652778,0.16049383,0.075625,0.00081841,11.75204063,6.75555144,4.71810101,3.26709692,2.05983912,1.32948648,311.90529466,766.54166667,767.15494923,765.97905432,1032.5567798,982.17572362,20.98110232,0.56377551,0.33274209,0.17086003,0.09169919,3.29699845,149.89041062,288.116172624,21,232.784,46.53,3.1317,122.5480443822,243.0826814239,18,197.872,40.13,2.3461,104.7046149239,62.036779432,4,50.848,40.46,-1.029,24.6926606466,3.9183639713,3.891441158,4.5,0.9918437963,-2.2799805637,18,12,19,12,316,1,2,283,138,90,2539,2,27,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,2620,104,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,52,42,626,12.31764271,5.0124012,2.59286817,28.29723296,95.12048266,71.15060425,24.54418998,0,9.58015577,5.89674509,0,0,16.97040092,0.72894199,0.45222232,0.29674979,0.19171796,0.12168563,0.07874076,7.66666667,0.54947853,0.29740255,0.15946279,0.088833,0.04586162,0.02495651,69.55555556,2.58564713,2.58389924,2.5883583,2.29545079,2.35528924,0,1.87294757,8.59222415,13.12095586,7.71549447,6.32669271,4.74573952,3.62207497,41.06577081,1.48148148,22.62012234,283,0.47654993,8774,55.99404762,2003,7.25,0.89220766,3.43005373,32.99771801,0,17.1500058,0,0,0,0,0,0,234.40980583,2.87327675,5.94622827,12.44444444,4.70015992,4.09150327,0.18421053,0.01234568,0.09401709,0.05092593,0.03671498,0.02997076,0.0278179,0.01909722,0.01144985,0.01,53.57407086,26.82198112,0.66666667,1.96259879,1.8,12.13685118,1,32.82100915,5.89674509,0,0,0,0,0,16.97040092,0,0,72.86783359,15.64793021,44.80329227,62.55260039,1,39.5,481.66666667,2.53049306,37.09350649,1,0,1,4997,2.83697858,252,13.12095586,8.59222415,7.71549447,6.32669271,4.74573952,3.62207497,3.58351894,31.47698365,9.8880177,3.5,0.02469136,2.44444444,1.375,0.84444444,0.56944444,0.36163265,0.171875,0.10304863,0.06,0.00231481,9.89061348,5.65064854,4.1460325,2.93148885,1.78860335,1.1479994,251.55981162,456.54166667,456.90579406,455.99104381,533.06869794,515.2664318,17.98381978,0.58181217,0.34095908,0.16802173,0.08703701,2.96494617,123.50488706,4,0,3,0,4,0,0,14,10,10,19,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,4,2,10,3.92207792,2.92207792,4.00658496,14.82168411,32.56788227,31.7450585,10.02168056,0,0,0,0,0,0,0.85355339,0.63807119,0.5,0.5,0,0,2.5,0.57716019,0.37748518,0.2236068,0.1,0,0,5,2.25685128,2.2549118,2.25591665,1.2363352,1.33740197,8,1.97474487,1.91421356,3.41421356,1,0.5,0,0,2.39042038,0.5,-2.49877473,58,0.27777778,139,4.33333333,15,2,1.13245553,2.86515433,2.76042248,1,0,0,0,0,0,0,0,89.15630544,1.625,1.625,1,1.82574186,1.66666667,0.16666667,0,0.11111111,0,0,0,0,0,0,0,12.89949494,6.5,0,1.41421356,1.33333333,1.38629436,0,31.7450585,0,0,10.02168056,0,0,0,0,0,0,0,0,0,47.38956638,0.5,10,10,1,3.83333333,0,0,0,134,1.70710678,24,3.41421356,1.91421356,1,0.5,0,0,0,3.61111111,1.89301847,0.5,0,0.22222222,0,0,0,0,0,0,0,0.5,2.30864075,1.13245553,0.4472136,0.1,0,0,89.15630544,8.75,8.757526,8.75362514,15.97256858,14.76552984,3.16090075,0.41666667,0.16666667,0,0,1.33419873,6.78174419,3,0,0,0,0,0,12,2,21,0,12,6,1,0,0,3,0,0,0.0063244,-4.308,0,89.944,192.041,0,0.1124555818,270.655,57.144,100,1389.815,1062.454,-0.61,-5.734,0.332,-1.648,9.872,3.791,13.908,7.377,-4.756,32.125,585.031,0,32.391,32.391,3.7,0,0,1,0.8201113,988.167,0,-6.195,2.741,0,0,-6.183,1.201,1.189,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,3
131,M292,Hydroxypropyl-(R)-flurbiprofen,0,Carboxylesterase in the liver and small intestine ofexperimental animals and human--- Substrate Specificity of Carboxylesterase Isozymes andTheir Contribution to Hydrolase Activity in Human Liver andSmall Intestine,TRAIN,maybe,20,Microsome,Fluorescence HPLC,1,1,0,OCCCOC(=O)[C@H](C)c1cc(F)c(cc1)-c2ccccc2,0,5.2835193763,-8.22401333,14.0917767865,-7.16163015,3.586,1.402,2.51,False,1.233951,1.351646004,-0.606668,4.336563,-0.607514,0.591377,-0.502749,1.094126,22,12,23,12,652,1,2,475,232,106,4767,2,32,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,4872,121,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,12,78,92,1184,16.34635735,7.83321908,4.2373809,31.80390371,143.97230607,87.0231335,29.76262114,9.01496204,9.58015577,5.89674509,0,0,16.97040092,0.72497195,0.46218387,0.29815144,0.19567668,0.12544953,0.08046912,10.54545455,0.56632488,0.31545876,0.16905515,0.09153319,0.04779809,0.02618688,107.63636364,2.32260626,2.32107675,2.3238815,1.78920366,1.8672646,0,1.77947479,10.63022896,15.94938299,8.94454333,7.43571365,5.64522864,4.26486319,56.88483786,1.7768595,37.67079284,320,0.41242597,14536,72.65400155,4722,8,0.94637627,5.82020901,44.4619014,0,0,0,0,0,0,0,0,334.02422824,2.08304527,6.28099518,20.51239669,5.97976385,5.12554113,0.15217391,0.0050335,0.08888889,0.05078125,0.03463602,0.02617521,0.02207969,0.01450163,0.01003086,0.008125,66.84010448,30.68051481,0.54545455,1.9693466,1.83333333,14.9094399,1,24.88749129,5.89674509,0,5.01084028,9.08077751,0,15.67100335,16.97040092,0,0,62.25677872,32.09397753,59.08871655,103.06749701,1,48.5,975.66666667,2.90194696,45.66828172,1,0,1,8638,4.1081223,282,15.94938299,10.63022896,8.94454333,7.43571365,5.64522864,4.26486319,3.58351894,38.44598401,11.55487903,3.5,0.0453015,2.66666667,1.625,1.00444444,0.68055556,0.46367347,0.24652778,0.16049383,0.105625,0.0005787,12.45914742,7.25555144,5.0716544,3.47826128,2.15091408,1.38790458,334.02422824,911.91666667,912.60472236,911.34607018,1233.14964832,1173.23673806,22.00579838,0.56087662,0.32789884,0.16683029,0.08754762,3.41911602,158.23170933,302.131822688,22,246,46.53,3.5218,128.9129864966,243.0826814239,18,198.104,40.13,2.3461,104.7046149239,76.052429496,5,63.832,40.46,-0.6389,31.057602761,3.1962513628,3.1035217446,3.6,0.9918437963,-3.6720926593,18,12,19,12,316,1,2,283,138,90,2539,2,27,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,2620,104,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,52,42,626,12.31764271,5.0124012,2.59286817,28.29723296,95.12048266,71.15060425,24.54418998,0,9.58015577,5.89674509,0,0,16.97040092,0.72894199,0.45222232,0.29674979,0.19171796,0.12168563,0.07874076,7.66666667,0.54947853,0.29740255,0.15946279,0.088833,0.04586162,0.02495651,69.55555556,2.58564713,2.58389924,2.5883583,2.29545079,2.35528924,0,1.87294757,8.59222415,13.12095586,7.71549447,6.32669271,4.74573952,3.62207497,41.06577081,1.48148148,22.62012234,283,0.47654993,8774,55.99404762,2003,7.25,0.89220766,3.43005373,32.99771801,0,17.1500058,0,0,0,0,0,0,234.40980583,2.87327675,5.94622827,12.44444444,4.70015992,4.09150327,0.18421053,0.01234568,0.09401709,0.05092593,0.03671498,0.02997076,0.0278179,0.01909722,0.01144985,0.01,53.57407086,26.82198112,0.66666667,1.96259879,1.8,12.13685118,1,32.82100915,5.89674509,0,0,0,0,0,16.97040092,0,0,72.86783359,15.64793021,44.80329227,62.55260039,1,39.5,481.66666667,2.53049306,37.09350649,1,0,1,4997,2.83697858,252,13.12095586,8.59222415,7.71549447,6.32669271,4.74573952,3.62207497,3.58351894,31.47698365,9.8880177,3.5,0.02469136,2.44444444,1.375,0.84444444,0.56944444,0.36163265,0.171875,0.10304863,0.06,0.00231481,9.89061348,5.65064854,4.1460325,2.93148885,1.78860335,1.1479994,251.55981162,456.54166667,456.90579406,455.99104381,533.06869794,515.2664318,17.98381978,0.58181217,0.34095908,0.16802173,0.08703701,2.96494617,123.50488706,5,0,4,0,10,0,0,24,16,14,44,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,74,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,6,4,20,4.92207792,3.92207792,3.92207792,20.65667655,48.85182341,31.7450585,10.02168056,0,0,0,0,0,0,0.82426407,0.60355339,0.45118446,0.35355339,0.35355339,0,3.2,0.60314951,0.40811388,0.26692233,0.15811388,0.07071068,0,8,2.38393994,2.38267254,2.38332929,1.58057147,1.6746528,13,2.19060969,2.41421356,4.12132034,1.35355339,0.70710678,0.35355339,0,4.91825003,0.64,-3.87640052,62,0.26157407,236,6.41666667,35,2,1.22434165,3.86095463,4.46834733,0.97095059,0,0,0,0,0,0,0,111.27523902,1.40625,1.90625,1.6,2.23606798,2,0.125,0,0.07407407,0.0625,0,0,0,0,0,0,15.89949494,7.625,0,1.51571657,1.42857143,2.07944154,0,31.7450585,0,0,10.02168056,0,0,0,0,0,0,0,5.83499244,31.10562524,32.56788227,1,12,20,1.52192809,5.43333333,0,0,0,202,2.09442719,28,4.12132034,2.41421356,1.35355339,0.70710678,0.35355339,0,0,5.03472222,2.52113222,0.5,0,0.22222222,0.125,0,0,0,0,0,0,0.35355339,3.01574753,1.63245553,0.80076699,0.31622777,0.07071068,0,111.27523902,18.25,18.2605364,18.25507519,28.36159601,26.67174178,4.5931603,0.43333333,0.2,0.06666667,0,1.50918755,10.69007847,3,0,0,0,0,0,12,2,22,0,12,7,1,0,-1,3,0,0,0.0059717,-4.591,0,92.682,222.395,0,0.0463327926,272.168,56.045,100,1309.163,995.378,-0.73,-5.97,0.451,-1.597,10.496,4.21,14.444,7.268,-4.944,33.939,619.589,0,32.344,32.344,3.7,0,0,1,0.8059339,1049.198,0,-7.421,2.752,0,0,-7.79,1.209,1.203,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,2,3
132,M293,Hydroxypropyl-(S)-flurbiprofen,0,Carboxylesterase in the liver and small intestine ofexperimental animals and human--- Substrate Specificity of Carboxylesterase Isozymes andTheir Contribution to Hydrolase Activity in Human Liver andSmall Intestine,TRAIN,maybe,100,Microsome,Fluorescence HPLC,1,0,0,OCCCOC(=O)[C@@H](C)c1cc(F)c(cc1)-c2ccccc2,0,5.48,-8.16845226,15.3378379506,-7.19867134,3.586,1.402,2.51,False,1.234207,1.3507811407,-0.555091,4.333479,-0.611158,0.593303,-0.501727,1.09503,22,12,23,12,652,1,2,475,232,106,4767,2,32,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,4872,121,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,12,78,92,1184,16.34635735,7.83321908,4.2373809,31.80390371,143.97230607,87.0231335,29.76262114,9.01496204,9.58015577,5.89674509,0,0,16.97040092,0.72497195,0.46218387,0.29815144,0.19567668,0.12544953,0.08046912,10.54545455,0.56632488,0.31545876,0.16905515,0.09153319,0.04779809,0.02618688,107.63636364,2.32260626,2.32107675,2.3238815,1.78920366,1.8672646,0,1.77947479,10.63022896,15.94938299,8.94454333,7.43571365,5.64522864,4.26486319,56.88483786,1.7768595,37.67079284,320,0.41242597,14536,72.65400155,4722,8,0.94637627,5.82020901,44.4619014,0,0,0,0,0,0,0,0,334.02422824,2.08304527,6.28099518,20.51239669,5.97976385,5.12554113,0.15217391,0.0050335,0.08888889,0.05078125,0.03463602,0.02617521,0.02207969,0.01450163,0.01003086,0.008125,66.84010448,30.68051481,0.54545455,1.9693466,1.83333333,14.9094399,1,24.88749129,5.89674509,0,5.01084028,9.08077751,0,15.67100335,16.97040092,0,0,62.25677872,32.09397753,59.08871655,103.06749701,1,48.5,975.66666667,2.90194696,45.66828172,1,0,1,8638,4.1081223,282,15.94938299,10.63022896,8.94454333,7.43571365,5.64522864,4.26486319,3.58351894,38.44598401,11.55487903,3.5,0.0453015,2.66666667,1.625,1.00444444,0.68055556,0.46367347,0.24652778,0.16049383,0.105625,0.0005787,12.45914742,7.25555144,5.0716544,3.47826128,2.15091408,1.38790458,334.02422824,911.91666667,912.60472236,911.34607018,1233.14964832,1173.23673806,22.00579838,0.56087662,0.32789884,0.16683029,0.08754762,3.41911602,158.23170933,302.131822688,22,245.752,46.53,3.5218,128.9129864966,243.0826814239,18,197.824,40.13,2.3461,104.7046149239,76.052429496,5,63.896,40.46,-0.6389,31.057602761,3.1962513628,3.0960310505,3.6,0.9918437963,-3.6720926593,18,12,19,12,316,1,2,283,138,90,2539,2,27,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,2620,104,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,52,42,626,12.31764271,5.0124012,2.59286817,28.29723296,95.12048266,71.15060425,24.54418998,0,9.58015577,5.89674509,0,0,16.97040092,0.72894199,0.45222232,0.29674979,0.19171796,0.12168563,0.07874076,7.66666667,0.54947853,0.29740255,0.15946279,0.088833,0.04586162,0.02495651,69.55555556,2.58564713,2.58389924,2.5883583,2.29545079,2.35528924,0,1.87294757,8.59222415,13.12095586,7.71549447,6.32669271,4.74573952,3.62207497,41.06577081,1.48148148,22.62012234,283,0.47654993,8774,55.99404762,2003,7.25,0.89220766,3.43005373,32.99771801,0,17.1500058,0,0,0,0,0,0,234.40980583,2.87327675,5.94622827,12.44444444,4.70015992,4.09150327,0.18421053,0.01234568,0.09401709,0.05092593,0.03671498,0.02997076,0.0278179,0.01909722,0.01144985,0.01,53.57407086,26.82198112,0.66666667,1.96259879,1.8,12.13685118,1,32.82100915,5.89674509,0,0,0,0,0,16.97040092,0,0,72.86783359,15.64793021,44.80329227,62.55260039,1,39.5,481.66666667,2.53049306,37.09350649,1,0,1,4997,2.83697858,252,13.12095586,8.59222415,7.71549447,6.32669271,4.74573952,3.62207497,3.58351894,31.47698365,9.8880177,3.5,0.02469136,2.44444444,1.375,0.84444444,0.56944444,0.36163265,0.171875,0.10304863,0.06,0.00231481,9.89061348,5.65064854,4.1460325,2.93148885,1.78860335,1.1479994,251.55981162,456.54166667,456.90579406,455.99104381,533.06869794,515.2664318,17.98381978,0.58181217,0.34095908,0.16802173,0.08703701,2.96494617,123.50488706,5,0,4,0,10,0,0,24,16,14,44,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,74,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,6,4,20,4.92207792,3.92207792,3.92207792,20.65667655,48.85182341,31.7450585,10.02168056,0,0,0,0,0,0,0.82426407,0.60355339,0.45118446,0.35355339,0.35355339,0,3.2,0.60314951,0.40811388,0.26692233,0.15811388,0.07071068,0,8,2.38393994,2.38267254,2.38332929,1.58057147,1.6746528,13,2.19060969,2.41421356,4.12132034,1.35355339,0.70710678,0.35355339,0,4.91825003,0.64,-3.87640052,62,0.26157407,236,6.41666667,35,2,1.22434165,3.86095463,4.46834733,0.97095059,0,0,0,0,0,0,0,111.27523902,1.40625,1.90625,1.6,2.23606798,2,0.125,0,0.07407407,0.0625,0,0,0,0,0,0,15.89949494,7.625,0,1.51571657,1.42857143,2.07944154,0,31.7450585,0,0,10.02168056,0,0,0,0,0,0,0,5.83499244,31.10562524,32.56788227,1,12,20,1.52192809,5.43333333,0,0,0,202,2.09442719,28,4.12132034,2.41421356,1.35355339,0.70710678,0.35355339,0,0,5.03472222,2.52113222,0.5,0,0.22222222,0.125,0,0,0,0,0,0,0.35355339,3.01574753,1.63245553,0.80076699,0.31622777,0.07071068,0,111.27523902,18.25,18.2605364,18.25507519,28.36159601,26.67174178,4.5931603,0.43333333,0.2,0.06666667,0,1.50918755,10.69007847,3,0,0,0,0,0,12,2,22,0,12,7,1,0,-1,3,0,0,0.005938,-4.591,0,91.142,224.692,0,0.0436772208,274.874,56.278,100,1353.942,1032.955,-0.723,-6.044,0.454,-1.559,10.518,4.222,14.409,7.285,-4.97,34.028,623.108,0,32.4,32.4,3.7,0,0,1,0.802185,1050.773,0,-7.755,2.752,0,0,-7.612,1.214,1.228,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,2,3
133,M294,7-ethyl-10-[4-(1-piperidino)-1-amino]-carbonyloxycamptothecin,1,"HYDROLYSIS OF IRINOTECAN AND ITS OXIDATIVE METABOLITES, 7-ETHYL-10-[4-N-(5-AMINOPENTANOIC ACID)-1-PIPERIDINO] CARBONYLOXYCAMPTOTHECIN AND 7-ETHYL-10-[4-(1-PIPERIDINO)-1-AMINO]-CARBONYLOXYCAMPTOTHECIN, BY HUMANCARBOXYLESTERASES CES1A1, CES2, AND A NEWLY EXPRESSEDCARBOXYLESTERASE ISOENZYME, CES3",EXT_A,maybe,8.89,Microsome,Spectrophotometric,0,1,1,[NH3+]C1CCN(CC1)C(=O)Oc(cc2)cc(c3CC)c2nc(c34)c5n(C4)c(=O)c6c(c5)C[C@@](C(=O)O6)(O)CC,0,14.48,-10.9178829,13.64,-6.83151865,3.566,1.415,2.707,False,1.2354076129,1.3711994348,-4.123508,2.974333,-0.699881,0.713933,-0.482869,1.196802,38,27,43,31,2590,1,6,1199,541,218,22808,2,75,36,17,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,0,0,0,4,27,21156,270,0,0,0,0,0,0,0,0,0,0,0,0,0,0,47,204,0,0,0,0,0,0,118,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,35,184,216,4791,24.90700478,9.11085364,4.00176019,77.84418767,228.78894504,56.3497103,97.12922877,17.47741241,13.16869005,10.79706396,14.8537387,0,0,0.70439094,0.42366734,0.26366798,0.1678965,0.10098849,0.06204474,14.23684211,0.56791601,0.30677448,0.15871351,0.08569587,0.04390892,0.02276306,252.15789474,1.54258899,1.540964,1.54217754,1.06289176,1.12472445,0,1.13103689,18.2176957,26.76685576,17.40208697,15.95016724,13.2294919,11.54032148,90.26455576,2.44736842,342.58357719,571,0.51396493,58764,174.19948897,24801,12.75,0.92032344,5.97168619,90.87132764,0,4.03437269,0,0,0,0,0,0,512.37460421,2.9004573,6.36810743,47.60387812,7.98389203,6.81507824,0.22093023,0.00756872,0.09090909,0.04685185,0.05444444,0.03104497,0.02065231,0.01837379,0.01180697,0.01138254,114.98051402,58.49301186,0.71052632,2.10382035,1.92405063,28.2626864,0.33333333,19.90690194,0,2.99587031,5.01084028,16.38531811,38.03567306,46.87976982,24.40538048,0,0,21.22210975,54.84001533,201.2782742,85.44882362,0.9,84,3190.69085597,3.28137341,97.94616116,3,0.2962963,1.2962963,34259,4.28897685,597,26.76685576,18.2176957,17.40208697,15.95016724,13.2294919,11.54032148,10.44085773,79.9430501,22.38210837,9.5,0.29518008,6,3.51388889,3.70222222,1.95583333,1.23913832,1.01055839,0.59034864,0.51221451,7.3E-07,21.58080821,13.19130263,10.4750915,8.14110748,5.75206853,4.23392938,516.4089769,3562.67261905,3566.45352088,3563.64986855,5275.08844555,4968.08481847,34.16061657,0.60429198,0.3747289,0.19701629,0.11289292,4.58623259,410.69905646,519.2238111321,38,402.248,138.6,1.7953,218.5167403253,144.089877624,10,115.12,71.01,-1.964,59.6136106657,392.13722174,29,303.672,101.65,2.2958,165.7523608479,0.3674475914,0.3790932322,0.3448275862,0.6985735366,-0.8554752156,10,6,10,6,60,0,1,88,46,46,420,1,11,6,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,498,50,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,16,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,6,18,14,120,7.35489931,2.88754002,1.86948681,49.83066311,83.31746601,0,43.45935463,0.49812748,0,0,0,0,0,0.75604779,0.46983773,0.3279976,0.21452304,0.13946641,0.09057096,4.6,0.58765944,0.34890555,0.2074101,0.13376635,0.07968123,0.05027383,24,2.57681375,2.57256561,2.57605526,1.67906298,1.80438926,0,2.2599026,4.6983773,7.56047793,4.26396885,3.00332256,1.95252975,1.44913529,16.49459277,1,0,142,0.54042606,1363,22.6,262,3.5,1.04671665,2.12375661,13.72420427,0,21.18437849,0,0,0,0,0,0,155.92123275,2.71583333,3.25542895,4,2.99629401,2.66666667,0.25,0,0.1025641,0.04545455,0.0637037,0.0787037,0,0,0,0,30.20855445,14.72425926,0.6,1.83462951,1.66666667,6.06842559,1,36.85538184,10.0397309,0,0,0,27.78835127,0.49812748,0,0,0,0,0,91.24690912,10.67711062,1,23,93.33333333,1.97095059,17.06190476,1,0,1,984,1.7396501,114,7.56047793,4.6983773,4.26396885,3.00332256,1.95252975,1.44913529,1.79175947,15.02277778,5.44769495,2.5,0,1.33333333,0.5,0.38222222,0.23611111,0,0,0,0,0.04811252,5.87659435,3.48905549,2.69633135,1.87272892,1.11553715,0.80438122,177.10561124,103.94642857,104.1182984,103.97826776,163.43142145,151.56601385,9.95039304,0.57714286,0.3074359,0.12896466,0.0722171,2.11949059,47.52812096,29,21,33,25,1075,1,5,628,285,170,9548,1,60,30,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,4,21,9000,214,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,54,0,0,0,0,0,0,65,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,29,103,97,2031,18.20134794,6.07481444,2.45284082,45.16353035,145.26388815,56.3497103,74.02792409,8.48964246,13.16869005,10.79706396,14.8537387,0,0,0.70687142,0.41992492,0.25785183,0.16277122,0.09697995,0.05982639,9.82758621,0.55694577,0.29459787,0.14806144,0.07890046,0.04051883,0.02049643,140.06896552,1.9483936,1.94674368,1.94800764,1.53154867,1.58979004,0,1.3982052,13.85752235,20.49927104,13.40829523,12.53338409,10.57081452,9.39274393,64.51033523,1.50059453,142.26840175,454,0.54391801,27366,123.08399378,7646,10.5,0.88379362,3.81275211,62.00210522,0,0,0,0,0,0,0,0,368.11418807,2.87232473,6.10228668,23.80023781,5.71511693,5.00246305,0.22727273,0.00655995,0.09401709,0.05023148,0.05925926,0.03394676,0.02421661,0.0195477,0.01339005,0.01547638,87.13938727,46.67534895,0.72413793,2.09890905,1.90163934,21.50111363,0.2,31.21973892,0,2.99587031,10.02168056,16.38531811,0,38.39012736,8.23624965,0,0,21.22210975,54.84001533,110.03136508,74.771713,0.85714286,64,1267.62909728,2.74786205,73.97994783,5,0.38095238,1.38095238,15410,2.4816269,479,20.49927104,13.85752235,13.40829523,12.53338409,10.57081452,9.39274393,8.64909826,60.84214477,16.85798148,7.5,0.11151923,4.88888889,3.01388889,3.2,1.62944444,1.01709751,0.6841695,0.37492126,0.35595679,2.143E-05,16.15142745,9.72172979,7.69919471,6.07533559,4.41655229,3.21793953,368.11418807,1475.5297619,1476.69405964,1475.82001487,1903.84729842,1829.03971943,26.54976549,0.60890805,0.386009,0.20807802,0.12131118,3.76681752,293.44161895,10,0,0,0,1,0,27,5,38,8,27,5,0,0,-2,2,1,1,0.0230181,-5.223,0,235.258,462.141,0,2.3508623143073E-07,149.133,160.9,47.074,14.516,5.642,-2.008,-6.745,0.353,-6.912,16.274,2.099,29.656,18.743,-5.431,54.275,846.533,0,0,0,11.25,0,0,3,0.7666566,1554.602,0,-6.63,2.661,1,0,-6.158,1.284,1.284,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0
134,5281078,Mycophenolate Mofetil Open_Ester,0,Involvement of Carboxylesterase 1 and 2 in the Hydrolysis of Mycophenolate Mofetil,TRAIN,none,8,Recombinant,HPLC_UV,0,1,1,O=C1OCc(c12)c(C)c(OC)c(c2O)C\C=C(C)\CCC(=O)OCCN3CCOCC3,0,6.53,-8.38558578,9.98,-6.26536989,2.476,1.365,2.496,False,1.2337085596,1.3484202386,-0.944654,3.980923,-0.602768,0.605807,-0.516247,1.122054,31,15,33,16,1713,0,3,907,428,156,14228,2,48,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,13785,182,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,63,0,0,0,0,0,0,185,0,0,0,0,0,0,0,0,0,0,0,0,0,17,9,17,155,161,3259,23.73500625,11.09394836,5.86103915,98.94582623,243.93622152,9.4554741,78.84024473,34.24886625,15.1505658,10.79706396,0,0,0,0.72193885,0.45205826,0.2900003,0.18543067,0.11844688,0.07597992,13.80645161,0.59652694,0.32172717,0.17431509,0.09830511,0.05188235,0.02777824,210.25806452,1.62578027,1.62492286,1.62549133,1.20800061,1.26476123,0,1.36822551,14.91792266,22.38010441,13.05001353,10.9404094,8.88351622,6.68623284,84.10267766,2.17273673,158.59658124,462,0.43119581,39360,117.87405911,17471,10.5,0.96518151,8.49403012,71.74583793,0,0,0,0,0,0,0,0,491.37426258,2.18052849,5.02263904,34.10613944,8.25442208,7.00860215,0.16666667,0.00663598,0.08395062,0.05078125,0.0467284,0.02687135,0.01822596,0.01117214,0.01147341,0.00869005,95.78381083,44.18761739,0.48387097,1.99328665,1.84158416,21.3833306,0.66666667,51.93237742,0,0,5.01084028,17.59990644,0,34.05628467,0,0,0,13.94517626,39.44130753,188.46216034,140.92620963,0.88888889,69.5,2920.50574713,3.02598865,68.79664486,1.5,0.13333333,1.13333333,23186,7.37322659,410,22.38010441,14.91792266,13.05001353,10.9404094,8.88351622,6.68623284,5.1590553,57.16316585,17.9232675,5.5,0.1658994,3.77777778,2.4375,2.10277778,1.02111111,0.61968254,0.34633645,0.32125535,0.22594136,2.273E-05,18.49233501,10.61699664,7.84417885,5.80000146,3.89117659,2.44448542,491.37426258,2743.99404762,2745.62215244,2744.53519652,3812.38270989,3623.42043828,29.90844813,0.57476959,0.34252465,0.18308972,0.09595705,4.25883559,260.32533162,433.210052332,31,345.872,94.53,2.52402,182.2654462655,319.1187119079,23,254.56,95.89,1.39852,133.8889343556,131.094628656,9,106.696,32.7,-0.6891,55.2257430982,2.4342622972,2.3858438929,2.5555555556,2.9324159021,-2.0294877376,23,9,24,10,771,0,2,424,208,116,4759,1,37,15,9,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,9,4966,137,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,107,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,11,73,87,1225,17.3553719,7.05078125,3.50459708,73.64518741,146.2325747,9.4554741,69.09237222,22.51962625,15.1505658,10.79706396,0,0,0,0.74547391,0.45259499,0.29128674,0.17757599,0.11113884,0.07130821,9.04347826,0.58235793,0.304262,0.16299129,0.08946071,0.04585862,0.0242027,106.52173913,2.44501136,2.44452698,2.44477801,2.06914989,2.12210677,0,1.97261316,10.86227976,17.14589989,9.90374916,7.99091965,6.55719141,4.99157476,68.65932974,1.26654064,39.09813927,377,0.52188493,17354,80.38593074,4510,9.25,0.91278599,5.3203883,46.40342916,0,17.1500058,0,0,0,0,0,0,329.74285863,2.76916811,4.79534745,18.54442344,5.55070056,4.84189723,0.20833333,0.00944226,0.09803922,0.06081081,0.05643519,0.02826628,0.02076703,0.01558071,0.01352233,0.01068776,69.50668302,39.17452074,0.39130435,1.89809282,1.7037037,14.73954086,0.5,66.19814291,0,0,5.01084028,8.51912894,0,15.67100335,0,0,0,13.94517626,45.01492111,122.69179151,69.84186007,0.83333333,52,1057.65517241,2.48752189,49.96709957,2,0.22222222,1.22222222,9640,4.11938768,332,17.14589989,10.86227976,9.90374916,7.99091965,6.55719141,4.99157476,3.36729583,41.69418523,15.71449507,5,0.10386491,3.33333333,2.25,2.03166667,0.81972222,0.47764172,0.31161423,0.24340199,0.16031636,0.00063001,13.39423244,7.30228794,5.54170391,4.02573204,2.70565876,1.69418895,346.89286443,994.41666667,994.64696223,994.52759583,1215.42726517,1178.49187982,22.34534437,0.58410973,0.34515915,0.18529026,0.1003581,3.30900484,177.7971931,9,6,9,6,53,0,1,81,42,38,343,1,8,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,399,40,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,6,15,15,94,6.99568998,3.82366989,2.30359609,42.45064462,97.70364681,15.87252925,14.55112191,2.71427796,0,0,0,0,0,0.72523308,0.49242796,0.3292711,0.22015166,0.15700526,0.10910799,4.66666667,0.61614624,0.37136237,0.217762,0.13817569,0.080516,0.04636962,20.88888889,2.34705105,2.3431852,2.34620178,1.40210885,1.52208762,0,2.07786076,4.43185165,6.52709774,3.29271098,2.4216683,1.88406309,1.30929586,8.99013991,0.81481481,0,110,0.27930787,973,18.68333333,203,2.5,1.11408711,2.97213435,11.8054077,0,0,0,0,0,0,0,0,173.29222055,1.23611111,2.53602041,3.2345679,2.94392029,2.61111111,0.11111111,0,0.04444444,0.0234375,0.03022222,0.03009259,0.04,0,0,0,28.91058913,8.71333333,0.66666667,1.93708159,1.86206897,5.95064255,1,25.41281087,0,0,5.01084028,0,0,2.71427796,0,0,0,0,0,69.06994187,71.08434957,1,20.5,75,1.89106111,14.41428571,1,0,1,717,2.03550022,76,6.52709774,4.43185165,3.29271098,2.4216683,1.88406309,1.30929586,1.79175947,12.84916667,3.09434702,1,0,0.44444444,0.1875,0.15111111,0.09027778,0.04,0,0,0,0.05103104,5.54531617,3.34226133,2.17762002,1.51993262,0.96619196,0.55643546,173.29222055,83.10714286,8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135,54454,Simvastatin,0,Potential Pharmacokinetic Herb-Drug Interactions: Have we Overlooked the Importance of Human Carboxylesterases 1 and 2?,EXT_B,yes,none,unknown,unknown,0,1,1,CCC(C)(C)C(=O)O[C@@H](C[C@@H](C)C1)[C@@H](C=12)[C@H]([C@@H](C)C=C2)CC[C@@H](O3)C[C@@H](O)CC3=O,0,3.58,-9.70738602,13.1172665217,-5.75646639,4.405,1.458,2.805,False,1.2341919988,1.359298959,0.237773,4.591701,-0.625743,0.595188,-0.524771,1.119959,30,16,32,17,1580,7,3,632,306,158,10112,2,50,22,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,10116,185,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,18,110,110,2440,23.37892606,9.46426618,5.5092813,99.15977248,300.28422445,39.69879169,54.514402,21.95797768,0,0,0,0,0,0.73505591,0.44066852,0.29217627,0.18310123,0.11384474,0.06922958,10.2,0.636545,0.3621493,0.21811893,0.12453534,0.06772296,0.04041568,162.66666667,1.86762018,1.86693703,1.86729105,1.41778931,1.47502144,0,1.70543378,14.10139263,22.05167728,13.73228488,10.80297232,8.5383552,6.57681022,97.13697911,1.61333333,115.14760229,352,0.57056413,22492,120.2718587,10014,7,1.08644789,7.37547931,66.07640724,0,0,0,0,0,0,0,0,515.6151683,1.97590918,5.86586534,27.64444444,6.35863066,5.6091954,0.28125,0.01152407,0.08510638,0.05625,0.04657005,0.02730429,0.02518454,0.01472222,0.01283115,0.00982143,87.97339977,40.5881541,0.53333333,1.94754163,1.75609756,19.99703623,0.66666667,33.90245333,0,0,5.01084028,18.16155501,0,31.34200671,0,0,0,80.86004811,29.92205566,259.03363119,57.382578,0.85714286,65,2054.1,2.71936883,70.09527695,1.5,0.125,1.125,15258,4.32450694,331,22.05167728,14.10139263,13.73228488,10.80297232,8.5383552,6.57681022,5.34710753,57.67745952,20.19218534,9,0.21895725,4,2.8125,2.14222222,1.20138889,1.18367347,0.73611111,0.5260771,0.275,4.547E-05,19.09635014,11.58877753,10.25158977,7.3475851,5.07922188,3.83948933,515.6151683,2220.125,2220.97318008,2220.53355282,2974.38279302,2850.41991474,27.85130725,0.59892857,0.3442572,0.17135064,0.09226898,3.85987545,269.51058429,418.271924316,30,347.88,72.83,4.5856,180.4455306597,115.0764531719,8,100.808,40.13,0.1725,49.5197174521,320.198759376,23,262.776,66.76,2.5985,137.775044396,0.3593906903,0.3836271197,0.347826087,0.6011084482,0.0663844526,8,0,7,0,44,0,0,41,26,34,143,0,9,4,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,226,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,10,10,62,7.48051948,2.16565365,1.87122887,54.81816287,89.56167625,-3.97851129,24.54418998,0,0,0,0,0,0,0.84805713,0.50057655,0.34968351,0.27490886,0.20412415,0,3.25,0.69045042,0.38841549,0.25248943,0.1596077,0.07216878,0,15.5,4.06320179,4.06222763,4.06273248,3.32015457,3.42290576,28,3.70832417,3.50403584,6.78445705,3.49683512,2.47417976,0.40824829,0,20.75851035,0.5625,-7.19100143,111,0.70555556,510,15.5,111,2.75,1.16524648,2.02502679,9.44512425,1.54879494,17.1500058,0,0,0,0,0,0,147.795512,2.63888889,3.14097222,2.625,2.39045722,2.21428571,0.5,0,0.17777778,0.02777778,0,0,0,0,0,0,22.17891561,12.56388889,0,1.48773783,1.31506849,3.17805383,0,32.82100915,0,0,0,0,0,0,0,0,0,31.83316463,5.83499244,94.45635158,0,1,18,62,1.40563906,12.03333333,0,0,0,495,1.56902441,82,6.78445705,3.50403584,3.49683512,2.47417976,0.40824829,0,0,10.625,5.44508776,3.5,0,1.77777778,0.25,0,0,0,0,0,0,0.20412415,5.52360336,2.71890846,2.52489435,1.43646933,0.14433757,0,164.9455178,56.125,56.1392994,56.13188776,69.8478803,67.5545067,7.56363458,0.6077381,0.34453602,0.04700855,0,1.64615122,30.18028457,23,16,25,17,717,7,3,426,201,122,5229,2,37,18,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,5137,143,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,35,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,18,73,65,1198,16.8813941,6.88132787,3.75953431,61.49161541,210.72254821,59.54983223,34.77346142,12.94301563,0,0,0,0,0,0.72000493,0.43742243,0.29085013,0.17572062,0.11798955,0.07224308,8.73913043,0.60956349,0.35569463,0.21215945,0.1233887,0.07219177,0.04387604,104.17391304,1.73348927,1.73311877,1.73331078,1.49236862,1.52502289,0,1.60362082,10.93556075,16.56011345,10.47060469,8.08314854,7.43334184,5.49047393,58.80484621,1.25141777,67.87609642,266,0.52152318,11942,81.86360029,4289,5.5,1.06708388,5.05071338,46.23713288,0,0,0,0,0,0,0,0,379.4804729,1.96069516,4.58396495,15.41398866,5.40092219,4.73517787,0.24,0.01650852,0.06790123,0.06587838,0.0524183,0.02350427,0.02037267,0.01236111,0.01449275,0.00808594,68.16191186,31.42058095,0.69565217,2.01601597,1.84,16.12583522,0.66666667,40.76002054,0,0,10.02168056,9.08077751,0,15.67100335,0,0,0,49.02688348,24.08706322,169.47195495,61.36108929,0.83333333,50,937.2,2.49620585,51.41890332,1.5,0.125,1.125,7886,3.8542037,246,16.56011345,10.93556075,10.47060469,8.08314854,7.43334184,5.49047393,5.34710753,43.05690333,13.2665235,6,0.0825426,2.44444444,2.4375,1.78222222,0.61111111,0.46857143,0.30902778,0.33333333,0.129375,0.00031501,14.01996037,8.8923657,7.63774025,5.67588027,4.54808135,3.33457922,379.4804729,1100.25,1100.51340996,1100.37687976,1310.03740648,1276.4817296,22.24909288,0.59259834,0.33783297,0.19346479,0.10181669,3.41054664,185.37763078,5,0,0,0,0,0,16,5,30,10,16,7,1,0,-2,1,0,1,0.0090545,-5.352,0,125.41,523.747,0,0.0004871674,90.804,87.943,100,640.673,305.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136,53378151,Vicagrel_thiophene,1,Arylacetamide Deacetylase Is Involved in Vicagrel Bioactivation in Humans--- Vicagrel enhances aspirin-induced inhibition of both platelet aggregationand thrombus formation in rodents due to its decreased metabolicinactivation,TRAIN,none,2,Recombinant,LC-MS,0,1,1,CC(=O)Oc(c1)sc(c12)CCN(C2)[C@H](C(=O)OC)c3ccccc3Cl,0,3.0468096429,-7.33496046,16.1550779014,-5.38624954,1.284,1.335,2.793,False,1.2313456866,1.3669863277,-0.435983,4.196982,-0.672317,0.607076,-0.470548,1.077624,25,15,27,16,903,1,3,492,235,130,6302,2,39,18,9,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,6273,153,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,18,0,4,0,30,0,0,40,0,20,0,0,0,0,0,0,8,0,0,0,0,12,6,17,83,91,1489,18.23917059,7.76911994,3.99617782,42.76811354,194.31294722,44.46912766,49.50356172,20.21888247,7.85610718,4.48400064,4.3774813,0,5.84795969,0.71897308,0.44408897,0.28812496,0.17549755,0.11100498,0.07224529,9.4,0.62097068,0.33519899,0.19162292,0.11133111,0.06340029,0.03679126,119.12,2.10265566,2.05017438,2.10264844,1.42567896,1.50168004,0,1.66099473,11.9904023,17.97432702,10.94874852,8.77487746,7.54833846,5.99635893,49.93167271,1.504,78.30071785,350.04938272,0.47042396,16806.7037037,92.47135642,5560,7.82716049,1.00559696,5.66809216,51.66282362,0,0,0,0,0,0,0,0,373.83818142,2.00741756,5.43732233,20.8544,5.66598035,4.96333333,0.2037037,0.00921413,0.07017544,0.06356838,0.03788889,0.02475,0.01961585,0.01859983,0.01219346,0.01071429,82.86179034,30.04833211,0.6,2.01472998,1.85185185,17.51212958,0.66666667,9.01496204,7.28851236,0,0,18.16155501,0,42.54592713,0,0,20.28770723,55.76572396,31.21737183,117.89316435,71.66325752,1,54.83333333,1171.33333333,2.69469395,56.59043179,1.5,0.13333333,1.13333333,10384.04938272,3.29660051,324.44444444,18.82788041,12.68732573,11.98825429,9.88672799,8.73915218,7.01366664,5.1590553,47.08074858,14.2197174,5.5,0.1197837,2.66666667,2.47916667,1.51555556,0.99,0.66693878,0.48359552,0.21948224,0.15,0.0001575,15.52426701,9.05037261,7.28167114,5.56655548,4.31121992,3.05367445,373.83818142,1162.32090336,1193.42874025,1162.27062238,1763.68962385,1669.65368298,23.87285765,0.57957143,0.33575002,0.19062122,0.10577075,3.55524395,208.85689848,379.064506736,25,288.112,55.84,3.5992,154.6558009138,59.0138529159,4,49.36,40.13,-1.2438,24.0599489945,337.053942052,22,254.64,49.77,3.3795,137.4450831077,0.1750872651,0.1938422872,0.1818181818,0.8063090215,-0.3680426099,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.48051948,0.88366084,0,27.49968182,24.4259117,0,24.54418998,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.57912415,0.30274943,0.16386054,0,0,0,4.5,3.22290821,3.21999329,3.22150347,1.73609071,1.87994098,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.30048044,0.375,-2.24889726,89,0.5,148,4.5,12,2.75,0.90824829,0.76889969,2.57403127,0.81127812,17.1500058,0,0,0,0,0,0,59.3197777,2.75,1.88888889,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,7.55555556,0,1.31607401,1.2,1.09861229,0,32.82100915,0,0,0,0,0,0,0,0,0,0,10.34967602,33.29909832,0,1,10,9,0.81127812,4,0,0,0,166,1,52,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.31649658,0.90824829,0.49158162,0,0,0,76.46978349,6.625,6.6302682,6.6275376,11.680798,10.83587089,2.89383797,0.5,0,0,0,1.22474487,7.34846923,22,15,24,16,646,1,3,367,173,116,4343,2,35,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,4282,138,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,11,0,4,0,19,0,0,18,0,16,0,0,0,0,0,0,8,0,0,0,0,10,5,17,61,66,994,15.65392365,6.48373297,3.12211215,32.41843752,169.88703551,44.46912766,45.10983081,11.72924,7.85610718,4.48400064,4.3774813,0,5.84795969,0.71317591,0.44152314,0.28112782,0.17626545,0.1107511,0.07386268,7.86363636,0.62068109,0.34006696,0.19773932,0.11427078,0.06421669,0.03778664,90.36363636,2.1325038,2.08386987,2.1327296,1.54269689,1.61506688,0,1.71612017,10.59655545,15.68986997,9.55834572,8.1082108,6.86656822,5.53970099,40.8645812,1.08264463,58.54794571,286.04938272,0.46296852,10496.7037037,78.15,3191,6.32716049,1.02020087,4.61344822,42.85354179,0,0,0,0,0,0,0,0,326.17922033,1.9898134,5.31180248,14.51239669,4.82956264,4.3030303,0.1875,0.01234568,0.07843137,0.06369048,0.04089869,0.02114379,0.02090379,0.01914109,0.01391363,0.005,73.68221266,25.29952039,0.68181818,2.04329209,1.88571429,15.72037011,0.66666667,24.36217171,7.28851236,0,5.01084028,9.08077751,0,18.38528132,0,0,20.28770723,55.76572396,31.21737183,83.11757662,71.66325752,1,47.83333333,774.67816092,2.37877537,49.45707071,1.5,0.13333333,1.13333333,6766.82716049,2.69600192,268.44444444,16.54342336,11.29347888,10.65763807,9.17124579,7.88693937,6.45851958,5.1590553,41.38306217,11.33332128,4.5,0.01234568,2.66666667,2.22916667,1.39055556,0.71888889,0.58530612,0.40196287,0.19479088,0.03,0.0003858,13.65498402,8.16160697,6.72313704,5.25645597,3.98143479,2.83399767,326.17922033,787.97636555,809.59951754,787.83571429,1110.89948271,1060.53520652,21.10417644,0.58208874,0.35262968,0.19883,0.10941404,3.29200763,177.69883302,5,0,0,0,1,0,15,6,25,3,15,4,2,0,1,3,0,0,0,-3.782,0,83.521,283.876,0,0.013349065,190.533,73.359,90.812,398.817,558.082,0.099,-6.008,0.004,-4.066,11.249,2.958,16.705,8.667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137,16533,2_oxo_clopidogrel,0,Arylacetamide Deacetylase Is Involved in Vicagrel Bioactivation in Humans--- Vicagrel enhances aspirin-induced inhibition of both platelet aggregationand thrombus formation in rodents due to its decreased metabolicinactivation,TRAIN,none,2,Recombinant,LC-MS,0,1,0,O=C(C=1)S[C@@H](C12)CCN(C2)[C@H](C(=O)OC)c3ccccc3Cl,0,4.7468977238,-8.23697567,14.5345316746,-6.03212976,3.304,1.429,2.819,False,1.2345186471,1.3498383088,-0.888572,4.230419,-0.630531,0.413033,-0.326541,0.739574,22,15,24,16,646,2,3,367,173,116,4343,2,35,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,4282,138,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,11,0,4,0,19,0,0,18,0,16,0,0,0,0,0,0,8,0,0,0,0,10,5,17,61,66,994,15.75394414,6.54858764,3.16055123,33.96139497,179.72228115,44.46912766,47.41382332,16.21894216,3.92805359,4.48400064,0,0,0,0.71317591,0.44152314,0.28112782,0.17626545,0.1107511,0.07386268,7.86363636,0.62242586,0.34709286,0.20486612,0.12056797,0.06839351,0.04046972,90.36363636,2.09931684,2.04019227,2.09955396,1.53481785,1.59963971,0,1.71612017,10.59655545,15.68986997,9.55834572,8.1082108,6.86656822,5.53970099,44.01907496,1.08264463,58.54794571,290.04938272,0.46296852,10602.92592593,78.15,3191,6.32716049,1.04127859,4.68936745,42.85354179,0,0,0,0,0,0,0,0,330.1976235,1.99617914,5.30625953,14.51239669,4.82956264,4.3030303,0.1875,0.01234568,0.07843137,0.06369048,0.04089869,0.02114379,0.02090379,0.01914109,0.01391363,0.005,73.68221266,27.05970924,0.68181818,2.04329209,1.88571429,15.72037011,0.66666667,9.01496204,1.44055267,0,6.99103911,9.08077751,0,34.05628467,0,0,0,77.74670625,32.04039926,88.16364447,71.66325752,1,47.83333333,774.67816092,2.37877537,49.45707071,1.5,0.13333333,1.13333333,6806.82716049,2.69600192,265.77777778,16.54342336,11.29347888,10.65763807,9.17124579,7.88693937,6.45851958,5.1590553,41.38306217,11.33332128,4.5,0.01234568,2.66666667,2.22916667,1.39055556,0.71888889,0.58530612,0.40196287,0.19479088,0.03,0.0003858,13.69336899,8.3302287,6.96544822,5.54612664,4.24039734,3.03522924,330.1976235,798.36922269,826.08221784,798.21886651,1109.53295076,1065.13603055,21.10417644,0.58208874,0.35262968,0.19883,0.10941404,3.29200763,177.69883302,337.053942052,22,254.984,46.61,2.8282,138.0023582763,322.0310155359,21,242.184,60.44,1.4051,131.3181046846,32.026214748,2,29.016,20.23,-0.3915,13.53348478,10.0552318802,8.3465674111,10.5,2.9876421157,-3.5890166028,21,15,23,16,544,2,3,350,164,112,3896,2,33,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,3826,133,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,11,0,4,0,19,0,0,18,0,16,0,0,0,0,0,0,8,0,0,0,0,10,5,17,58,60,881,14.64321577,5.83862627,2.86551445,38.92449628,155.29636945,44.46912766,47.20623244,7.20398012,3.92805359,4.48400064,0,0,0,0.71346491,0.43732829,0.2853585,0.17220443,0.11244199,0.07475202,7.80952381,0.60444614,0.34443393,0.20488861,0.12147596,0.06881279,0.04080578,83.9047619,2.07352976,2.01040102,2.07385229,1.56427835,1.62255972,0,1.69160468,10.05855065,14.98276318,9.41683048,7.5769949,6.74651954,5.30739318,45.96076099,1.09297052,53.32654007,289.04938272,0.47567752,10239.92592593,73.06031746,2789,6.57716049,1.03330179,4.07125068,40.23667589,0,17.1500058,0,0,0,0,0,0,284.36225438,2.8341421,4.60487064,13.33786848,4.72934104,4.1952381,0.19565217,0.01234568,0.07407407,0.06755051,0.04345486,0.02211111,0.02367347,0.01924485,0.01157079,0.006,69.91617904,31.37391842,0.71428571,2.04537684,1.88059701,15.02722293,0.66666667,32.82100915,0,0,6.99103911,0,0,18.38528132,0,0,0,77.74670625,32.04039926,75.97673999,57.5510851,1,45.83333333,674.87356322,2.398303,46.9007215,1.5,0.13333333,1.13333333,6329.82716049,2.79181181,259.77777778,15.83631657,10.75547407,10.51612283,8.64002989,7.76689069,6.24248361,5.1590553,39.38213089,10.89154046,4.5,0.01234568,2.44444444,2.22916667,1.39055556,0.66333333,0.5444898,0.34640731,0.13884952,0.03,0.00054561,12.69336899,7.92198041,6.76132408,5.34494217,4.12876714,2.89721017,301.51226017,705.68890056,732.29846993,705.51530963,941.38247203,909.71001797,20.28223076,0.58917234,0.34708597,0.19984488,0.10688926,3.2180368,166.6152271,2,0,1,0,0,0,0,2,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,1,1.96103896,0,0,12.18690449,24.4259117,15.87252925,5.01084028,0,0,0,0,0,0,1,1,0,0,0,0,1,0.7236068,0.4472136,0,0,0,0,1,1.15470054,1.15354358,1.15414282,0.67504209,0.71554524,4,1,1,2,0,0,0,0,0.01831257,0,-0.60205999,26,0,5,1,1,1,1.34164079,0,0,0,0,0,0,0,0,0,0,57.49618572,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,7,2,0,1,1,0,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,0,12.18690449,24.4259117,0,5,1,0,1,0,0,0,32,1,5,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1.4472136,0.4472136,0,0,0,0,57.49618572,0.875,0.8757526,0.87536251,1.59725686,1.47655298,0,0,0,0,0,1,1,4,0,0,0,1,0,15,5,22,4,15,3,1,0,1,3,0,0,0,-3.056,0,100.338,198.215,0,0.0581162914,161.426,68.198,83.178,276.247,425.751,0.125,-5.088,-0.242,-4.575,9.968,2.141,15.211,8.104,-2.19,33.064,550.306,0,0,90.328,6,0,0,0,0.8726871,989.571,0,-8.39,2.784,1,1,-5.72,1.393,1.319,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,3
138,16533,betamethasone valerate,1,Substrate Specificity of Carboxylesterase Isozymes and Their Contribution to Hydrolase Activity in Human Liver and Small Intestine,TRAIN,none,4.76,Microsome,LC-UV,0,1,0,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]([C@@]12C)[C@H]3[C@](F)([C@H](C2)O)[C@]4(C)C(CC3)=CC(=O)C=C4,0,14.6309991456,-6.4720068,13.7803080154,-6.24652767,2.479,1.428,2.967,False,1.2310837218,1.3733442176,-0.883643,4.4553,-0.594246,0.610297,-0.482469,1.092766,34,17,37,20,1796,8,4,785,372,194,12392,1,79,32,16,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,3,17,12342,250,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,38,0,100,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,23,121,163,2955,25.41856157,8.46787109,3.23332424,95.72744171,301.51073537,61.05059859,66.11546813,13.5046642,0,0,0,0,0,0.7383554,0.4302092,0.25879239,0.15492502,0.09208973,0.05735396,10.94117647,0.60599091,0.34031787,0.1882674,0.10481946,0.06066129,0.0343574,173.82352941,1.87446607,1.87364958,1.87490485,1.50976339,1.5628135,0,1.74288902,15.91774042,25.10408353,15.52754347,14.40802698,12.24793403,10.32371251,148.10944577,1.59515571,158.53470669,470,0.70041491,32773,158.19232434,11558,10,1.02095361,6.33062067,75.79449766,0,0,0,0,0,0,0,0,537.90890801,3.27505775,9.2620203,31.9100346,5.9947987,5.26737968,0.2972973,0.00844909,0.14814815,0.07972925,0.05899863,0.03506849,0.02820146,0.01969399,0.01335968,0.01146888,100.03475204,76.51209455,0.5,1.94688497,1.72881356,22.65184192,0.25,40.76002054,4.74680152,12.42209918,10.02168056,9.08077751,0,47.01301006,17.51045205,0,0,51.61333333,59.4301493,234.79266749,50.51791647,0.875,75.5,2158.5319797,2.88470246,90.28304196,4,0.35294118,1.35294118,20222,2.73722563,432,25.10408353,15.91774042,15.52754347,14.40802698,12.24793403,10.32371251,6.89264164,72.83756745,23.36984295,11,0.17743087,8.88888889,6.29861111,4.77888889,2.56,1.60748299,1.00439342,0.56110639,0.34406636,1.206E-05,20.60369096,12.59176114,11.29604384,9.74820977,8.06795156,6.18433262,537.90890801,2717.29166667,2718.6429413,2716.51251871,3476.51718773,3339.76093332,30.044682,0.60943787,0.39643639,0.21987681,0.12369863,3.82923836,368.24826578,476.257417124,34,380.936,100.9,3.6368,200.1773297606,101.0608031079,7,87.96,40.13,-0.0735,43.1547753377,392.199902248,28,308.696,94.83,1.8957,163.8717856113,0.2576767677,0.284940524,0.25,0.4231783191,-0.0387719576,7,0,6,0,27,0,0,47,29,24,130,0,4,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,190,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,0,11,9,52,6.48051948,3.66298394,5.48051948,45.00465914,73.27773511,0,24.54418998,0,0,0,0,0,0,0.8140958,0.54500927,0.42267923,0.28375695,0.20412415,0.20412415,4.14285714,0.63397385,0.41148474,0.24592698,0.18361356,0.10703809,0.07216878,14.85714286,2.93108933,2.93040329,2.93075883,2.40381559,2.47712971,19,2.67825774,3.27005561,5.69867061,2.53607538,1.13502781,0.61237244,0.40824829,12.0496027,0.73469388,-6.96246612,101,0.43990741,488,11.48333333,108,2.75,1.23445423,3.39114839,8.13777427,1.44881564,17.1500058,0,0,0,0,0,0,125.67657843,2.60939815,2.64708333,2.73469388,2.79455252,2.47619048,0.25,0,0.07407407,0.0625,0.05333333,0,0,0,0,0,20.7750342,10.58833333,0,1.57461011,1.44827586,3.17805383,0,32.82100915,0,0,0,0,0,0,0,0,0,16.44604732,11.40860602,82.15092173,0,0.66666667,16,52,1.55665671,9.1,0,0,0,449,2.53543315,66,5.69867061,3.27005561,2.53607538,1.13502781,0.61237244,0.40824829,0,8.21194444,4.16631822,1.5,0,0.44444444,0.25,0.16,0,0,0,0,0,0.20412415,4.43781692,2.46890846,1.47556186,0.73445423,0.32111426,0.14433757,142.82658422,47,47.0120416,47.00580022,58.55610973,56.62484775,7.05637976,0.50238095,0.20941558,0.08468615,0.04383117,1.74635265,20.82106089,28,17,31,20,932,8,4,530,248,168,7214,1,70,31,15,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,3,17,7136,221,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,30,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,23,86,94,1670,19.94385042,5.84194695,2.10354252,67.87278837,228.23300026,76.92312784,46.37452756,4.48970216,0,0,0,0,0,0.73922522,0.41816882,0.25128952,0.15627708,0.09103155,0.05502735,8.85714286,0.59332456,0.32717211,0.18394624,0.10465778,0.06259511,0.03570174,119.28571429,1.86968,1.86900223,1.87054237,1.69275162,1.72521371,0,1.76879576,12.96323339,20.69830613,13.31834436,13.12727474,10.55965969,8.52923971,110.39145741,1.37755102,98.35283491,394,0.75834185,20564,122.14336219,5555,8.5,0.98151632,4.16110415,57.89682473,0,0,0,0,0,0,0,0,423.89314619,3.23046403,8.85906329,19.70408163,4.9973538,4.41798942,0.32258065,0.00943052,0.16352201,0.0828373,0.05967014,0.04077778,0.03093461,0.02053523,0.01519274,0.01286087,81.46855795,66.40576376,0.60714286,1.95567847,1.71428571,18.78064091,0.25,47.61758775,4.74680152,12.42209918,15.03252085,0,0,31.34200671,17.51045205,0,0,35.16728601,53.59515686,155.94131879,50.51791647,1,62.5,1112.4964467,2.69686978,73.89427794,4,0.35294118,1.35294118,12152,2.02800537,362,20.69830613,12.96323339,13.31834436,13.12727474,10.55965969,8.52923971,6.89264164,60.22212395,19.10886981,10,0.06601367,8.66666667,5.79861111,3.81888889,2.03888889,1.1445805,0.59552154,0.30385488,0.16719136,8.353E-05,16.61308763,10.14233533,9.74915087,8.7912532,7.26103317,5.53377043,423.89314619,1559.79166667,1560.47604858,1558.955294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139,71769912,KEA-1010,0,"KEA-1010, a ketamine ester analogue,retains analgesic and sedative potency butis devoid of Psychomimetic effects",EXT_A,some,12,Recombinant,LC-MS,0,1,0,COC(=O)CCCC[NH2+][C@]1(C(=O)CCCC1)c2c(Cl)cccc2,0,3.4895481083,-8.00940895,13.8981401274,-5.91866732,2.408,1.322,2.285,False,1.2336968955,1.3480141542,-4.142989,4.486285,-0.397483,0.596666,-0.528603,1.125269,23,12,24,12,864,1,2,454,222,112,4988,2,36,13,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,5142,130,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,15,0,0,0,25,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,12,72,100,1260,18.12270932,8.58089074,4.4066296,59.84525813,215.05798835,40.42192114,58.94835173,9.01496204,3.92805359,4.48400064,0,0,0,0.72647374,0.46242456,0.29253069,0.18801944,0.11851626,0.07951568,9.65217391,0.62618452,0.36135422,0.20358503,0.11814502,0.07164996,0.04462658,109.56521739,2.17302424,2.15626965,2.17324252,1.72078398,1.789271,0,1.91459761,11.09818942,16.70889601,9.36098205,7.89681659,6.04432936,4.69142491,62.73840243,1.29300567,41.69856325,266.60493827,0.45080828,12102.22222222,79.11569264,4766,5.72530864,1.08406266,6.76126037,46.66692083,0,0.02496178,0,0,0,0,0,0,391.67557384,1.84762976,5.72319162,19.59546314,5.71801121,4.98023715,0.1875,0.0061947,0.10416667,0.05381944,0.03333333,0.01747312,0.01568767,0.01062092,0.01256799,0.00944444,72.46139533,26.85059436,0.52173913,1.96060353,1.82781457,15.48480404,1,9.03992383,0,4.84661902,0,9.08077751,18.52556751,31.34200671,0,0,0,55.76572396,32.2337953,147.08476564,83.78135616,1,49.83333333,1128,2.56619022,49.06621157,1,0,1,8108.60493827,4.47762082,246.11111111,17.20889601,11.38686456,9.73177286,8.24233862,6.39568842,4.9879858,3.58351894,41.03520611,12.10692796,4.5,0.08672584,3.33333333,1.9375,1.13333333,0.54166667,0.36081633,0.18055556,0.21365583,0.17,0.00043403,14.40224389,8.6725013,6.51472087,4.96209097,3.65414807,2.63296817,391.70053562,1102.55847339,1112.72393153,1102.41027771,1416.76087381,1360.28966328,22.54441048,0.56397516,0.34162555,0.17716694,0.0906194,3.41306831,172.9886388,338.1517477601,23,272.376,59.98,2.5851,142.0945951788,323.128821244,22,259.072,73.81,1.162,135.4103415871,32.026214748,2,29.112,20.23,-0.3915,13.53348478,10.0895102274,8.8991481176,11,3.6485417696,-2.9680715198,22,12,23,12,768,1,2,398,195,108,4303,2,34,13,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,4450,125,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,15,0,0,0,25,0,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,64,86,1088,16.98479173,7.75570839,4.09737296,64.80835944,190.63207665,40.42192114,58.74076084,0,3.92805359,4.48400064,0,0,0,0.72735406,0.45913846,0.29810996,0.1821111,0.11799984,0.07912695,8.86363636,0.6091929,0.35931535,0.20356764,0.1183605,0.07104172,0.04415171,98.90909091,2.22562681,2.20678468,2.22594911,1.81122583,1.87583804,0,1.95558396,10.56018462,16.00178923,9.2414089,7.28444415,5.89999179,4.58936284,63.28983933,1.17355372,37.1688588,265.60493827,0.46331522,11588.66666667,74.78419913,3888,5.97530864,1.07794604,5.98768599,43.65322345,0,17.17496758,0,0,0,0,0,0,345.84020472,2.68559273,5.6468693,17.71900826,5.38074167,4.70995671,0.19565217,0.00688138,0.10035842,0.05698529,0.03434343,0.01805556,0.01640074,0.01128472,0.01335349,0.01,68.69536172,29.67415006,0.54545455,1.95883134,1.82068966,14.79165686,1,32.84597093,0,4.84661902,0,0,18.52556751,15.67100335,0,0,0,55.76572396,37.80740888,138.19743419,59.35544446,0.83333333,47.83333333,962.66666667,2.46514512,46.89076479,1,0,1,7422.04938272,4.013681,240.11111111,16.50178923,10.84885976,9.61219971,7.62996618,6.25135085,4.88592373,3.58351894,39.26963361,11.70236307,4.5,0.06193246,3.11111111,1.9375,1.13333333,0.54166667,0.36081633,0.18055556,0.21365583,0.15,0.00061381,13.40224389,8.26425301,6.31059672,4.73442007,3.552086,2.56079939,363.0151723,950.68172269,960.26844704,950.50458104,1179.3282642,1137.98508043,21.56812164,0.56764069,0.32840382,0.17864009,0.09324565,3.30644599,163.96567321,2,0,1,0,0,0,0,2,2,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,1,1.96103896,0,0,12.18690449,24.4259117,15.87252925,5.01084028,0,0,0,0,0,0,1,1,0,0,0,0,1,0.7236068,0.4472136,0,0,0,0,1,1.15470054,1.15354358,1.15414282,0.67504209,0.71554524,4,1,1,2,0,0,0,0,0.01831257,0,-0.60205999,26,0,5,1,1,1,1.34164079,0,0,0,0,0,0,0,0,0,0,57.49618572,1,1,0,1,1,0,0,0,0,0,0,0,0,0,0,7,2,0,1,1,0,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,0,12.18690449,24.4259117,0,5,1,0,1,0,0,0,32,1,5,2,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1.4472136,0.4472136,0,0,0,0,57.49618572,0.875,0.8757526,0.87536251,1.59725686,1.47655298,0,0,0,0,0,1,1,4,0,0,0,1,0,12,4,23,5,12,6,1,0,1,3,0,0,0.0078242,-3.433,0,87.419,366.323,0,0.0022117785,143.902,66.988,93.052,366.272,311.555,-0.166,-5.865,0.452,-4.11,10.822,3.453,16.042,7.911,-4.074,36.464,639.043,0,0,41.399,5,0,0,1,0.8194914,1126.844,0,-7.143,2.525,0,0,-6.252,1.18,1.176,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,7
140,M301,"(S,S)-B4",1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,EXT_A,none,1.67,recombinant,GC-MS,1,0,0,BrC(Br)/C=C\[C@H]1[C@@H](C1(C)C)C(=O)O[C@H](C#N)c2cc(ccc2)Oc3ccccc3,0,3.2729274358,-9.22482681,12.8865322333,-6.41463423,3.744,1.466,2.768,False,1.23274,1.3529329991,-0.758394,4.318055,-0.633595,0.614636,-0.494311,1.108947,29,15,31,15,1486,3,3,742,354,150,10688,3,40,20,10,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,15,10530,176,2,0,0,0,0,0,0,0,0,0,20,0,0,0,0,14,0,0,52,0,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,15,122,122,2512,21.93105147,9.36494372,5.64676599,23.72905151,236.26874727,97.63569072,43.69828128,17.50460451,18.91404614,10.79706396,0,0,0,0.72476887,0.44592696,0.29178645,0.18001695,0.11933597,0.07804867,12.20689655,0.66414257,0.35652749,0.24271777,0.10302473,0.05298437,0.02999321,173.24137931,1.88574335,1.86024878,1.88599768,1.21461821,1.28738034,0,1.49241571,13.82373563,21.01829709,12.83860399,9.72091543,7.87617388,5.93169878,70.93503768,1.95243757,127.82644473,366.13443073,0.52197464,23510.87517147,108.56243756,11652,8.40740741,1.06958248,7.08217458,64.65028469,0,0,0,0,0,0,0,0,448.54748539,2.31671139,5.73270405,30.3353151,7.15624361,6.18719212,0.22580645,0.00838442,0.10840108,0.06197917,0.03458333,0.02880759,0.02290028,0.0103212,0.01068681,0.01010431,102.24946843,30.14297783,0.51724138,1.98474708,1.82198953,19.8792532,1,8.48964246,0,0.91183946,0,9.08077751,0,24.6859654,0,14.98599255,0,153.44140166,36.58377444,65.13576454,135.23232737,1,61,2206.66666667,3.09868617,63.83062607,1,0,1,15918.13443073,5.4513735,365.55555556,23.01829709,14.97843617,15.38715138,10.2982657,8.20950721,6.29081553,4.68213123,53.10468045,17.30971846,7,0.19284155,4.44444444,2.47916667,1.38333333,1.18111111,0.93891156,0.37156321,0.30991749,0.27281636,4.823E-05,19.26013453,11.05235229,10.67958203,5.56333545,3.49696825,2.27948417,448.54748539,1972.70833333,2011.29945015,1972.06972332,3036.57344889,2870.19929257,27.80698257,0.58136289,0.32477201,0.16940175,0.09112076,4.04264718,242.20050128,516.988817732,29,350.92,59.32,6.53108,187.32371385,308.9131273719,13,179.6,40.13,1.6806,94.6542048208,225.078978592,17,187.216,53.25,3.03588,99.5187402175,1.3724654755,0.9593197163,0.7647058824,0.7536150235,0.5535791929,13,3,13,3,160,2,1,141,75,66,862,1,14,10,6,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,1026,78,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,3,28,26,262,11.25768025,3.73952454,2.56666097,39.96721785,157.75510126,17.59126094,24.54418998,0,0,0,0,0,0,0.7864319,0.45153189,0.30844289,0.17026082,0.12018269,0.08028881,5.76923077,0.8177823,0.45195337,0.35324936,0.13965123,0.07386833,0.05185733,40.30769231,2.82749906,2.67540506,2.83243768,2.51642224,2.52206759,0,2.37207622,5.86991459,10.22361464,6.16885776,3.74573809,2.88438466,1.60577625,33.08481279,0.89940828,0,151.13443073,0.77073364,1830.06035665,33.12142857,693,3.15740741,1.35586012,3.23833627,20.73874393,0,17.1500058,0,0,0,0,0,0,222.70776423,2.61079176,3.66385228,7.5147929,3.79608435,3.35897436,0.34615385,0,0.19607843,0.11904762,0.03423077,0.05481481,0.02040816,0,0,0,53.11734591,16.8232842,0.23076923,1.73552612,1.51456311,7.16703788,1,32.82100915,0,0,0,0,0,0,0,0,0,108.972274,-2.91958128,74.80650231,26.17756583,0.75,27.5,244,1.95006376,23.42380952,1,0,1,1615.13443073,2.86779835,129.55555556,12.22361464,7.02461513,8.71740514,4.32308836,3.217718,1.964893,1.09861229,20.28191043,9.48905699,4.5,0,3.33333333,1.66666667,0.445,0.49333333,0.16326531,0,0,0,0.02777778,10.63116995,5.87539387,7.06498711,3.07232704,1.77283985,1.03714665,239.85777002,214.69285714,230.3959674,214.21946358,248.57886431,247.82687178,13.16965245,0.60641026,0.31180802,0.14888111,0.06950962,2.38651921,72.09787378,17,12,18,12,317,1,2,272,132,82,2322,2,22,10,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,2364,92,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,12,47,43,558,11.34573956,5.26566228,2.91388716,0.91183946,78.51364601,95.91695903,23.95734071,8.48964246,18.91404614,10.79706396,0,0,0,0.71103386,0.46066806,0.30078179,0.20226679,0.13003185,0.08647998,7.76470588,0.53389283,0.28885861,0.15301045,0.08125079,0.04385676,0.023454,65.64705882,2.41984427,2.41837828,2.41915657,1.55255132,1.65104733,0,1.75915593,8.292025,12.08757567,6.91798126,5.6634701,4.29105113,3.3727192,25.29221664,1.21799308,22.37432346,240,0.37139703,7352,50.18253968,1779,6.5,0.86657584,3.51428428,30.75435241,0,0,0,0,0,0,0,0,237.50053777,2.4497006,3.40312673,10.68512111,4.69668218,4.10294118,0.16666667,0.01234568,0.05797101,0.03693182,0.03185185,0.01633987,0.02011662,0.01215278,0.00670824,0.0103125,51.49955023,16.248582,0.70588235,2.02790656,1.9245283,12.01906814,1,24.36217171,0,0.91183946,5.01084028,0,0,0,0,14.98599255,0,44.46912766,39.50335572,0,108.25721039,1,36.5,450.66666667,2.46924078,33.65548341,1,0,1,4302,3.32647492,233,12.08757567,8.292025,6.91798126,5.6634701,4.29105113,3.3727192,3.58351894,28.79720585,6.92679334,3,0.01234568,1.33333333,0.8125,0.57333333,0.27777778,0.28163265,0.13368056,0.05366591,0.04125,0.00245523,9.07617817,5.19945505,3.51924042,2.27502221,1.44727295,0.91470617,237.50053777,406.22619048,406.46601403,406.33753544,627.93823774,590.708133,17.25567642,0.55714286,0.32179533,0.16445592,0.08790491,2.99626716,109.58152798,4,0,0,0,0,3,12,3,29,3,15,8,4,2,0,1,2,1,0,-9.769,0,95.155,192.502,0,2.03684667422721E-05,332.14,65.601,95.409,1240.348,4162.633,-0.596,-6.695,1.218,-1.335,15.26,6.663,18.849,6.707,-9.071,47.16,770.2,0,0,150.403,4,0,0,0,0.7787825,1381.281,0,-8.859,2.88,1,0,-6.614,1.334,1.293,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,3
141,M303,1RS-cis-Bifenthrin (E7),1,Characterization of pyrethroid hydrolysis by the human liver carboxylesterases hCE-1 and hCE-2,TRAIN,none,4,recombinant,GC-MS,0,1,0,FC(F)(F)[C@H](Cl)/C=C\[C@H]1[C@H](C1(C)C)C(=O)OCc(c2C)cccc2-c3ccccc3,0,3.99,-10.4056644,7.813816801,-7.02732468,3.707,1.442,2.625,False,1.232674,1.3537950251,-0.335767,4.449067,-0.629827,0.625289,-0.51838,1.143669,30,15,32,15,1506,3,3,787,377,160,11871,3,45,23,12,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,15,11730,190,0,0,0,0,0,0,9,6,0,0,0,0,0,0,0,0,0,0,0,14,48,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,15,137,118,2808,22.5910968,8.57049665,5.16296203,42.03730925,224.22611933,86.34442002,24.75178086,9.01496204,66.03956552,0,0,0,0,0.73680278,0.43846029,0.29093221,0.18227173,0.11675217,0.07571568,12.56666667,0.59323146,0.31765036,0.18097344,0.1032488,0.05426854,0.03000699,187.2,1.80899171,1.80021599,1.81057557,1.30207783,1.37156301,0,1.46508972,14.0307292,22.10408353,13.96474588,10.75403226,7.82239567,5.75439193,86.00482123,1.93777778,139.25604175,455.60493827,0.59255839,35640.77777778,114.29352453,13673,10.47530864,0.95295109,6.45389732,67.92405542,0,0,0,0,0,0,0,0,452.41415702,5.75556461,5.60115725,30.77333333,7.51060553,6.45517241,0.25,0.01010118,0.1382716,0.06481481,0.03636111,0.02851608,0.02644224,0.0163068,0.01011925,0.01162531,91.09540025,45.43031371,0.5,1.93991037,1.74757282,19.8792532,1,9.01496204,1.72095799,0,0,9.08077751,2.40865909,15.67100335,0,52.53135616,29.6391218,111.2836622,20.9383041,89.56167625,110.56367654,1,66.83333333,2484.16666667,3.04774268,67.02132622,1,0,1,20603.38271605,6.12358056,400.33333333,22.60408353,14.31940434,14.31320759,11.33138253,7.905729,5.84417112,4.68213123,55.65900818,20.40782653,8,0.24242832,6.22222222,2.91666667,1.45444444,1.08361111,1.03124717,0.60335176,0.31369678,0.29063272,4.823E-05,17.7969437,10.16481161,8.68672533,6.09167908,3.63599248,2.28053162,452.41415702,2264.76715686,2279.62138931,2261.753923,3158.96668105,2990.2503204,28.66809444,0.60535714,0.34463055,0.15662561,0.07696161,4.05702793,255.72835665,436.141692348,30,341.544,26.3,6.70332,179.2473082778,255.0405155119,16,186.688,40.13,1.7344,96.0839241596,198.104465068,15,170.648,20.23,3.15432,90.0126153066,1.2874041755,1.0939946557,1.0666666667,1.9836875927,0.5498490958,16,3,16,3,250,3,1,203,107,84,1591,1,20,13,8,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,1824,99,0,0,0,0,0,0,9,6,0,0,0,0,0,0,0,0,0,0,0,14,48,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,3,43,29,469,13.3769979,3.95835665,2.92473685,41.68817584,120.9636661,15.19381577,24.54418998,0,52.53135616,0,0,0,0,0.79522591,0.44257747,0.30931092,0.18142137,0.11978015,0.07678248,6.6875,0.59193967,0.31986766,0.19008953,0.11396346,0.06026136,0.03589273,58.625,2.79658823,2.75512597,2.80589108,2.19133995,2.30421281,0,2.41342152,7.08123946,12.72361464,8.04208388,5.07979836,3.23406403,1.76599706,61.1698139,1.015625,0,314.60493827,0.83023406,7713.11111111,45.50714286,1419,7.72530864,0.95960298,3.30943304,28.16754736,0,17.1500058,0,0,0,0,0,0,237.77119804,5.7558942,4.0564407,9.625,4.44315954,3.90833333,0.40625,0,0.19323671,0.09583333,0.0328125,0.0437037,0.04397473,0.01442308,0,0,49.06756377,40.78101553,0.1875,1.70673684,1.47692308,8.55333224,1,32.82100915,1.72095799,0,0,0,2.40865909,0,0,52.53135616,29.6391218,40.13305795,-2.91958128,74.80650231,23.78012067,1,38.83333333,444,2.12661447,30.69761905,1,0,1,4184.60493827,3.69120957,226.33333333,13.22361464,7.36991459,8.39054559,5.65714863,3.31739736,1.85577625,1.09861229,26.20016723,12.79416143,6.5,0,4.44444444,1.91666667,0.525,0.52444444,0.61564626,0.1875,0,0,0.01388889,9.47103476,5.11788254,4.94232783,3.19097701,1.62705672,0.82553269,254.92120384,400.74264706,407.97824129,399.05458235,546.83909527,512.61561735,16.10386906,0.63258929,0.33453302,0.12500544,0.04882321,2.61294133,99.0341028,15,12,16,12,217,0,2,192,93,74,1480,2,22,10,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,1530,86,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,12,33,32,356,9.9387696,4.28351689,1.92532,17.49913921,103.26245323,87.0231335,5.01084028,0,13.50820936,0,0,0,0,0.71155747,0.45785616,0.28668062,0.18967839,0.12630416,0.08151173,6.2,0.58487484,0.31715511,0.17208744,0.09646844,0.05250589,0.02826752,47.46666667,2.76860936,2.76844747,2.76853138,2.6248511,2.64744634,0,1.93790572,7.3256985,10.67336211,6.02029307,5.31099488,4.29434138,3.17895752,17.00290993,0.90666667,15.17288238,166,0.36776024,3582,43.3297619,938,4,0.95146532,2.83819249,25.02788583,0,0,0,0,0,0,0,0,226.30377558,1.39632252,3.18977765,7.29777778,3.80475892,3.39047619,0.125,0,0.08465608,0.05113636,0.03580247,0.02430556,0.01560091,0.01085069,0.02040816,0,44.6612978,7.12995418,0.8,2.03165673,1.91489362,10.63277378,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,71.15060425,23.85788538,24.4259117,85.98600472,1,31,270.66666667,2.1492554,29.99920635,1,0,1,2428,2.26148287,172,10.67336211,7.3256985,6.02029307,5.31099488,4.29434138,3.17895752,3.58351894,25.7267021,6.01327429,2,0,1.77777778,1.125,0.64444444,0.34027778,0.14040816,0.04340278,0.02040816,0,0.00491046,8.77312253,5.07448169,3.61383625,2.7011163,1.78520041,1.10243326,226.30377558,251.95833333,251.97865353,251.9681212,271.4592685,268.20026391,14.93052729,0.56039683,0.34901452,0.19109773,0.09553009,2.70945311,95.91912266,2,0,0,0,0,3,12,4,30,3,15,6,3,3,1,1,1,1,0,-7.948,0,19.914,264.863,0,0.0003372337,292.16,29.343,100,6412.921,10000,0.383,-6.209,1.706,-0.281,12.518,7.846,16.666,4.315,-8.831,46.24,735.89,0,109.778,158.953,2,0,0,0,0.7970797,1335.747,0,-9.364,2.829,1,0,-7.249,1.292,1.262,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,3
142,54759694,GS-6620 (large_alc),1,Metabolism and Pharmacokinetics of the Anti-Hepatitis C VirusNucleotide Prodrug GS-6620,TRAIN,none,100,recombinant,LC-UV,0,1,1,Nc1ncnn(c12)c(cc2)[C@@]3(C#N)[C@](C)(O)[C@H](OC(=O)C(C)C)[C@H](O3)CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4,0,11.7,-6.87070227,14.99,-5.72276974,3.64,1.443,2.625,False,1.233021484,1.3526300677,-0.875919,3.990426,-0.401293,0.557831,-0.457613,1.015444,45,20,48,21,4584,6,4,1196,573,240,29310,3,80,33,18,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,20,28881,288,0,0,0,0,0,0,0,0,0,0,0,0,0,0,85,416,43,0,0,0,0,0,205,33,0,0,0,0,0,0,0,0,0,0,0,0,16,8,22,208,229,6972,34.3427904,13.4467497,7.00352761,89.08103335,258.28278954,83.12178946,153.46968411,36.90675524,14.98599255,18.76969646,10.55059766,0,7.67369033,0.73680278,0.4403438,0.28506329,0.17260441,0.10587335,0.06610955,12.73333333,0.59186013,0.32837547,0.18052515,0.09089086,0.04950921,0.02639431,309.86666667,2.20894084,1.96711977,2.21280752,1.17662324,1.18023597,0,1.60674024,21.13650222,33.15612529,20.52455686,16.57002326,13.44591504,10.44530887,176.20141628,1.59703704,343.26449181,709.30864198,0.59780592,87202,219.99087579,34441,17.36728395,0.9851264,10.26219792,111.70391894,0,0,0,0,0,0,0,0,672.8420287,5.2085103,7.12116242,52.58666667,7.90792979,7.04242424,0.27083333,0.00860713,0.11111111,0.06979167,0.04758367,0.0264304,0.02452302,0.01488619,0.01319489,0.01084451,142.4756697,88.74544358,0.44444444,1.93991037,1.74757282,29.8188798,0.75,43.44273496,78.88448679,0,1.14661731,18.16155501,8.1969666,61.21682515,30.71754484,24.80139565,0,47.90358634,78.01952163,155.49499194,124.85580248,1,101.66666667,6123.44137931,2.93685761,114.8696049,1.33333333,0.1,1.1,50134.5308642,4.92545706,628.22222222,33.40612529,21.91683231,21.75901109,17.74209322,14.7963469,11.66662504,6.76849321,92.27036586,31.86309866,13,0.69717784,8,5.58333333,3.94944444,2.29944444,2.10897959,1.30998441,1.10837113,0.94347222,3.3E-07,26.63370564,15.76202247,12.99781085,8.72552228,6.2876703,4.1703006,672.8420287,5068.94540816,5669.87444592,5060.59199366,9483.46974685,9433.46518704,38.49471983,0.59892096,0.35227968,0.18107414,0.09804362,4.78358665,494.26403476,644.235963394,45,497.144,209.62,2.88138,259.6990784963,87.0451530439,6,75.008,40.13,-0.6077,36.7898332233,574.194098582,40,437.784,203.55,1.67448,229.7584764614,0.151595346,0.1713356358,0.15,0.1971505773,-0.3629186374,6,0,5,0,16,0,0,24,16,22,61,0,4,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,108,21,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,7,4,29,5.48051948,1.80706201,2.48051948,39.1696667,56.99379398,0,24.54418998,0,0,0,0,0,0,0.85911676,0.52854688,0.41467231,0.33333333,0,0,2.66666667,0.64897448,0.37032479,0.24562269,0.11785113,0,0,9.66666667,3.46592901,3.46458836,3.4652831,2.54167697,2.65865063,20,2.99349724,2.64273441,5.15470054,2.48803387,1.33333333,0,0,9.32848503,0.44444444,-4.59251227,99,0.54814815,300,9.33333333,47,2.75,1.11097438,1.65060643,5.85576682,0.91829583,17.1500058,0,0,0,0,0,0,103.55764485,2.65740741,2.58796296,1.77777778,2.081666,1.93333333,0.4,0,0.14814815,0,0,0,0,0,0,0,17.011107,10.35185185,0,1.44224957,1.28571429,2.19722458,0,32.82100915,0,0,0,0,0,0,0,0,0,21.22210975,0.79755115,65.8669806,0,0.5,14,29,0.91829583,7.66666667,0,0,0,302,1.5205176,66,5.15470054,2.64273441,2.48803387,1.33333333,0,0,0,6.94444444,3.78603695,2,0,0.88888889,0,0,0,0,0,0,0,0.33333333,3.89384685,1.85162396,1.47373613,0.47140452,0,0,120.70765065,24.875,24.8847838,24.87971268,34.26433915,32.69518879,5.39470533,0.57777778,0.26666667,0,0,1.47474487,17.06394529,40,20,43,21,3128,6,4,1069,507,216,22817,3,72,31,16,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,20,22257,261,0,0,0,0,0,0,0,0,0,0,0,0,0,0,85,366,43,0,0,0,0,0,149,26,0,0,0,0,0,0,0,0,0,0,0,0,16,8,22,187,184,5304,29.76711559,11.34710412,5.68942867,67.06137245,201.28899556,98.99431871,133.72874354,27.8917932,14.98599255,18.76969646,10.55059766,0,7.67369033,0.73235795,0.43795283,0.28076517,0.17222366,0.10735911,0.06701293,12.675,0.57967681,0.32402082,0.17585324,0.09144757,0.05043223,0.02716012,265.2,2.10876739,1.85008463,2.11305798,1.10995482,1.10400843,0,1.49729622,18.83197177,29.29431797,18.24973584,15.15568181,12.45365659,9.31479707,139.86242889,1.7075,288.42060587,635.30864198,0.59937524,69202,184.12707848,25976,15.86728395,0.97206245,8.444264,96.60492781,0,0,0,0,0,0,0,0,580.94520045,5.12585387,6.81684983,44.15,7.73337754,6.8,0.26744186,0.00802646,0.11282051,0.07407407,0.04707562,0.02376984,0.02656016,0.01466889,0.01363103,0.0113068,127.8319904,78.49964126,0.5,1.9605258,1.77121771,26.92850804,0.75,50.30030216,78.88448679,0,6.15745759,9.08077751,8.1969666,45.54582179,30.71754484,24.80139565,0,26.68147659,78.01952163,97.70364681,124.85580248,1,90.66666667,4591.44712644,2.99499293,99.98330232,1.33333333,0.1,1.1,39041.5308642,5.24889741,559.22222222,29.54431797,19.61230186,19.48419007,16.32775178,13.80408844,10.54831712,6.76849321,81.01748465,26.90479,11.5,0.45750842,7.33333333,5.33333333,3.38944444,1.66388889,1.75297052,0.99748441,0.81786187,0.68971451,1.42E-06,23.18707238,13.93289513,11.43046033,8.04738649,5.85013903,3.7752562,580.94520045,3762.86037415,4269.4441861,3755.63528992,7129.76456284,7144.66247972,35.32249322,0.60024441,0.35927436,0.18910264,0.09686557,4.54746339,415.98965066,15,0,0,0,0,0,20,6,45,4,20,14,3,3,-2,2,2,1,0.0347315,-7.675,0,231.686,434.306,0,0.0002388496,255.362,201.945,48.13,62.925,24.89,-2.766,-6.176,-0.147,-3.546,19.559,2.546,35.942,23.779,-5.885,60.944,921.354,0,0,0,16,0,0,4,0.7882477,1840.289,1,-7.028,2.827,4,1,0,1.39,1.335,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,10,1
143,68039922,GS-465124 (isopropylester),0,Metabolism and Pharmacokinetics of the Anti-Hepatitis C VirusNucleotide Prodrug GS-6620,TRAIN,none,100,recombinant,LC-UV,0,1,0,Nc1ncnn(c12)c(cc2)[C@@]3(C#N)[C@](C)(O)[C@H](O)[C@H](O3)CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4,0,14.98,-7.86238146,6.4048538625,-6.57125044,3.634,1.439,2.621,False,1.2339789544,1.3562359972,-1.55435,3.620627,-0.408991,0.569391,-0.524089,1.09348,40,20,43,21,3128,6,4,1069,507,216,22817,3,72,31,16,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,20,22257,261,0,0,0,0,0,0,0,0,0,0,0,0,0,0,85,366,43,0,0,0,0,0,149,26,0,0,0,0,0,0,0,0,0,0,0,0,16,8,22,187,184,5304,29.76711559,11.34710412,5.68942867,67.06137245,201.28899556,98.99431871,133.72874354,27.8917932,14.98599255,18.76969646,10.55059766,0,7.67369033,0.73235795,0.43795283,0.28076517,0.17222366,0.10735911,0.06701293,12.675,0.57967681,0.32402082,0.17585324,0.09144757,0.05043223,0.02716012,265.2,2.10876739,1.85008463,2.11305798,1.10995482,1.10400843,0,1.49729622,18.83197177,29.29431797,18.24973584,15.15568181,12.45365659,9.31479707,139.86242889,1.7075,288.42060587,635.30864198,0.59937524,69202,184.12707848,25976,15.86728395,0.97206245,8.444264,96.60492781,0,0,0,0,0,0,0,0,580.94520045,5.12585387,6.81684983,44.15,7.73337754,6.8,0.26744186,0.00802646,0.11282051,0.07407407,0.04707562,0.02376984,0.02656016,0.01466889,0.01363103,0.0113068,127.8319904,78.49964126,0.5,1.9605258,1.77121771,26.92850804,0.75,50.30030216,78.88448679,0,6.15745759,9.08077751,8.1969666,45.54582179,30.71754484,24.80139565,0,26.68147659,78.01952163,97.70364681,124.85580248,1,90.66666667,4591.44712644,2.99499293,99.98330232,1.33333333,0.1,1.1,39041.5308642,5.24889741,559.22222222,29.54431797,19.61230186,19.48419007,16.32775178,13.80408844,10.54831712,6.76849321,81.01748465,26.90479,11.5,0.45750842,7.33333333,5.33333333,3.38944444,1.66388889,1.75297052,0.99748441,0.81786187,0.68971451,1.42E-06,23.18707238,13.93289513,11.43046033,8.04738649,5.85013903,3.7752562,580.94520045,3762.86037415,4269.4441861,3755.63528992,7129.76456284,7144.66247972,35.32249322,0.60024441,0.35927436,0.18910264,0.09686557,4.54746339,415.98965066,574.194098582,40,437.952,203.55,1.67448,229.7584764614,531.1398719379,37,398.64,217.38,-0.52722,210.3443386409,60.057514876,4,55.16,20.23,0.3871,26.2633690088,8.8438536465,7.2269760696,9.25,10.7454275828,-1.3619736502,37,20,40,21,2509,6,4,933,440,202,18414,3,68,30,15,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,20,17889,246,0,0,0,0,0,0,0,0,0,0,0,0,0,0,85,366,43,0,0,0,0,0,149,26,0,0,0,0,0,0,0,0,0,0,0,0,15,8,22,161,156,4233,26.69241349,9.83290256,4.71101325,60.35448888,144.29520159,98.99431871,133.52115265,18.87683116,14.98599255,18.76969646,10.55059766,0,7.67369033,0.72999624,0.43595312,0.27683475,0.17237094,0.10465724,0.06630897,11.89189189,0.55701952,0.31356231,0.16825991,0.09161346,0.05014336,0.02630962,228.81081081,2.12866725,1.87185777,2.13293496,1.13368792,1.1253092,0,1.50148966,17.43812492,27.00986092,16.88691978,14.47915894,11.51229653,8.88540227,125.84012847,1.63623083,243.39019312,624.30864198,0.60030366,62585,166.21013154,19538,16.11728395,0.94068693,7.09361894,86.99736312,0,17.1500058,0,0,0,0,0,0,490.87196418,5.20244054,6.44773135,37.79547115,7.23303649,6.35585586,0.2625,0.00742559,0.11657559,0.07291667,0.04771886,0.02474359,0.02606074,0.01610391,0.01449961,0.01175911,119.22976299,78.76419576,0.54054054,1.9726377,1.78313253,25.13674857,0.75,74.10634927,76.70134824,0,6.15745759,0,8.1969666,29.87481844,30.71754484,24.80139565,0,26.68147659,56.79741188,48.85182341,125.13537747,0.875,84.66666667,3594.25057471,2.88696257,92.31396381,1.33333333,0.1,1.1,33210.08641975,4.95376498,535.22222222,27.25986092,18.21845501,18.12137401,15.6512289,12.87998728,10.13653272,6.76849321,75.03112934,24.04695866,10.5,0.33415162,7.11111111,4.95833333,3.14944444,1.60833333,1.58970522,0.96623441,0.76847915,0.59971451,3.48E-06,20.60972211,12.54249234,10.26385441,7.69553033,5.51576915,3.52548851,508.02196998,2966.6414966,3370.80637951,2960.82792116,5563.04594121,5600.6753431,33.0723979,0.60341738,0.3685849,0.18781981,0.09864143,4.32988013,377.7185637,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.96103896,1.29875826,0,23.85688937,56.99379398,15.87252925,5.01084028,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.75614097,0.47096648,0.36458268,0,0,0,4.5,2.51291758,2.51168221,2.51232237,1.71595578,1.81098945,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.56292463,0.375,-2.24889726,36,0.5,43,4.5,12,1,1.41289943,1.28610802,2.57403127,0.81127812,0,0,0,0,0,0,0,101.73405288,1.5,2.05555556,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,10.96965511,4.11111111,0,1.31607401,1.2,1.09861229,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,21.22210975,51.48660303,8.14197057,1,9,9,0.81127812,4,0,0,0,80,1,21,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,3.02456386,1.41289943,1.09374805,0,0,0,101.73405288,8.375,8.378763,8.37681257,11.98628429,11.38276492,2.89383797,0.5,0,0,0,1.22474487,7.34846923,14,0,0,0,0,0,20,6,40,4,20,13,2,2,-2,2,2,0,0.0409272,-6.401,0,268.054,325.333,0,0.0001819766,264.275,196.809,33.832,28.441,10.564,-3.113,-6.256,-0.504,-4.281,18.445,1.158,34.666,25.324,-5.219,53.893,857.773,0,0,0.111,15.7,0,0,5,0.7859653,1645.947,1,-5.31,2.822,4,1,-6.989,1.307,1.254,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,9
144,130881,Olmesartan medoxomil,0,Different Hydrolases Involved in Bioactivation of Prodrug-TypeAngiotensin Receptor Blockers: Carboxymethylenebutenolidaseand Carboxylesterase 1,TRAIN,none,5,recombinant,LC-MS,0,1,1,O=c(o1)oc(C)c1COC(=O)c2c(C(C)(C)O)nc(CCC)n2Cc3ccc(cc3)-c(cccc4)c4-c5[n-]nnn5,0,5.48,-8.77650356,11.82,-5.73413897,3.817,1.476,2.626,False,1.2333816968,1.3453123132,1.245354,3.543751,-0.699082,0.633057,-0.501095,1.134152,41,27,45,27,3809,0,5,1244,575,220,27542,5,65,31,15,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,0,0,0,27,26010,261,0,0,0,0,0,0,0,0,0,0,0,0,0,0,95,418,0,0,0,0,0,0,75,0,0,0,0,0,0,0,0,0,0,0,0,0,18,9,27,201,206,6025,27.9251263,11.46846169,5.95116297,67.70011086,235.26874289,84.62047183,90.9831454,23.36625358,34.87377593,0,23.41749582,0,0,0.71091925,0.43669371,0.28523023,0.17220343,0.10938572,0.07138549,14.02439024,0.56387722,0.29145564,0.15500039,0.07622779,0.03912645,0.02205429,293.90243902,1.64349914,1.64209989,1.64315856,1.17045456,1.23802047,0,1.22668837,19.65121691,29.14768912,18.53996517,14.80949538,12.79812867,10.13674025,93.29886119,2.07733492,399.81785633,655,0.46118319,85080,186.25345439,32181,15.75,0.87436693,7.81117662,100.82549947,0,0,0,0,0,0,0,0,560.2299963,2.66630354,6.45472841,51.71445568,8.4346122,7.34756098,0.2,0.00706859,0.07863248,0.05641026,0.04342063,0.02326865,0.01782787,0.01212578,0.01197644,0.01045249,124.9571975,50.89432992,0.65853659,2.05499438,1.8996139,29.53119773,1,49.62286842,30.40641777,6.16327211,5.01084028,0,18.39586008,15.67100335,36.42178734,9.8154031,0,93.15621568,49.81298506,150.63286045,95.12048266,1,91,4944.73333333,3.18051832,100.99221522,1,0,1,46063,5.48120043,676,29.14768912,19.65121691,18.53996517,14.80949538,12.79812867,10.13674025,8.41183268,82.32026782,23.32736874,9,0.38170391,5.11111111,3.66666667,3.03944444,1.69861111,1.19446712,0.76392432,0.69463341,0.58533951,3.9E-07,23.1189659,13.11550393,10.07502556,6.55558959,4.57779459,3.13170904,560.2299963,4491.51870748,4495.28766988,4492.47083606,6392.02187864,6031.17323445,36.49363961,0.58725319,0.3413655,0.19411333,0.1080376,4.8678897,424.11220602,557.2154062279,41,439.896,160.47,3.79912,234.5514153152,444.1920857878,33,358.496,130.95,1.951,190.6844572149,130.026608672,9,96.952,63.58,0.03352,50.7161892886,3.416162971,3.6976648238,3.6666666667,2.0596099402,58.2040572792,33,22,36,22,1797,0,4,808,379,176,14766,4,53,25,12,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,22,14214,209,0,0,0,0,0,0,0,0,0,0,0,0,0,0,95,175,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,22,147,122,3324,22.39093221,8.97719263,4.55169822,67.35097744,184.68215891,84.62047183,75.10455116,0,34.87377593,0,11.0909516,0,0,0.71476398,0.4386401,0.28683477,0.16877421,0.10730841,0.07093203,11.48484848,0.56627619,0.29729596,0.16063199,0.07805215,0.04075831,0.02319337,201.45454545,1.86941148,1.86799706,1.86917866,1.49990381,1.56607207,0,1.37232891,15.79104356,23.58721119,14.91540818,11.64542059,10.19429927,8.36997923,75.01719897,1.77594123,198.8635613,494,0.45362829,43873,137.37071262,15579,12,0.89188789,6.09114278,75.78442657,0,17.1500058,0,0,0,0,0,0,440.57288107,3.02366449,4.98107289,33.07438017,7.26057223,6.29545455,0.19444444,0.00811786,0.07692308,0.05188679,0.04804143,0.02272599,0.01902157,0.01132969,0.01090567,0.01023177,99.25491598,37.89000272,0.66666667,2.03601221,1.87677725,23.46277214,1,59.07762399,6.00273086,0,5.01084028,0,0,0,20.75078398,9.8154031,0,93.15621568,39.46330905,126.20694874,98.23903118,1,72,2631.26666667,2.81507196,78.84222999,1,0,1,24733,4.85219858,516,23.58721119,15.79104356,14.91540818,11.64542059,10.19429927,8.36997923,6.80239476,64.80759855,18.73231692,7,0.25977145,4,2.75,2.83444444,1.34083333,0.89401361,0.44185799,0.30535872,0.27625772,8.04E-06,18.68711425,10.70265468,8.35286372,5.38559829,3.87203898,2.73681813,457.72288687,2448.25935374,2450.10711317,2448.57361628,3080.76932668,2945.34479027,30.48210537,0.58502886,0.33941109,0.19807936,0.1154147,4.22032772,312.35863321,9,5,9,5,44,0,1,66,35,42,284,1,9,6,3,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,356,47,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,5,14,12,85,6.11221624,2.07468743,1.03027699,17.49913921,50.58658398,15.87252925,20.68184364,14.35129153,0,0,12.32654422,0,0,0.76148568,0.47070912,0.31018234,0.20059911,0.14009505,0.10309396,3.88888889,0.54211836,0.27115576,0.13263338,0.06994575,0.0324259,0.01510857,18.88888889,3.6596981,3.65616999,3.65799777,1.9279914,2.0909775,0,2.37943511,4.23638211,6.85337115,3.72218807,2.80838756,2.24152088,1.13403359,10.05406307,0.59259259,0,186,0.52711111,1466,19.45,164,5,0.81346729,1.40899313,11.40359799,0,0,0,0,0,0,0,0,131.31793184,2.43375,3.22555556,3.43209877,2.59807621,2.36111111,0.27777778,0,0.09259259,0.11574074,0.041,0,0,0,0,0,28.33574284,14.95805556,0.55555556,1.81712059,1.63636364,5.37527841,1,30.22382078,13.3127353,6.16327211,5.01084028,0,9.87673114,0,15.67100335,0,0,0,10.34967602,24.4259117,16.28394114,0.66666667,22,69.2,1.53049306,15.06666667,1,0,1,902,1.3861952,158,6.85337115,4.23638211,3.72218807,2.80838756,2.24152088,1.13403359,1.60943791,13.3525,4.90703151,2.5,0,1.11111111,1.04166667,0.205,0,0,0,0,0,0.06804138,4.87906525,2.44040188,1.59160058,0.97924048,0.51881432,0.16619426,131.31793184,56.83333333,56.88451013,56.85798426,105.94679967,97.73893626,8.68488405,0.57089947,0.3381734,0.17515201,0.06682711,1.98162026,41.36298892,12,0,0,0,0,0,27,5,41,0,27,11,1,0,-2,2,2,1,0.0169077,-8.024,0,230.791,380.391,0,5.06241310394505E-05,246.16,174.149,56.637,64.167,25.421,-2.56,-6.092,0.591,-3.85,17.458,3.973,28.883,15.626,-6.193,55.556,857.342,0,0,0,10.25,0,0,2,0.7907456,1659.735,1,0,2.893,5,1,0,1.479,1.475,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,8
145,51399532,Candesartan cilexetil,0,Different Hydrolases Involved in Bioactivation of Prodrug-TypeAngiotensin Receptor Blockers: Carboxymethylenebutenolidaseand Carboxylesterase 1,TRAIN,some (multi),21.24,recombinant,LC-MS,0,1,1,C1CCCCC1OC(=O)O[C@H](C)OC(=O)c2cccc(c23)nc(OCC)n3Cc4ccc(cc4)-c(cccc5)c5-c6[n-]nnn6,0,4.88,-8.65563869,13.35,-5.90532303,2.553,1.34,2.59,False,1.2355442202,1.3483811701,1.1714,3.42138,-0.732262,0.748047,-0.580657,1.328704,45,32,50,33,5150,1,6,1650,751,238,39342,5,71,32,14,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,0,0,1,32,36382,281,0,0,0,0,0,0,0,0,0,0,0,0,0,0,95,425,0,0,0,0,0,0,74,0,0,0,0,0,0,0,0,0,0,0,0,0,22,11,34,254,299,8290,30.45455932,14.0269264,7.06370131,67.40189462,275.68443392,102.04271007,77.56691258,36.05984817,48.11605188,0,9.44859516,0,0,0.69277304,0.4399107,0.28192001,0.17493311,0.11365966,0.0716811,16.68888889,0.55751272,0.30151274,0.15580435,0.08244898,0.04367313,0.02433387,368.44444444,1.3990075,1.3975593,1.39855421,0.85807117,0.92177578,0,1.03455998,21.99553494,31.17478686,19.45248063,16.26877967,14.54843587,11.32561454,86.39878738,2.91259259,628.08730147,689,0.36221004,107175,208.04214313,51130,16.25,0.90453821,9.49297472,115.03340421,0,0,0,0,0,0,0,0,616.32044641,2.50853908,6.38787587,69.24938272,9.7426481,8.37373737,0.15,0.00585691,0.06119163,0.0485133,0.02906433,0.02377706,0.01460569,0.01116562,0.01017963,0.00785587,139.33960225,49.29430035,0.71111111,2.13331861,2.03007519,34.09554592,0.83333333,20.84056945,0,4.21062923,9.87587092,8.51912894,10.55125589,41.27436767,36.42178734,9.8154031,0,108.94396366,63.08595255,138.10004587,164.68147179,1,99,6863.2183908,3.4703445,110.75155194,1.2,0.0625,1.0625,60433,6.91174418,711,31.17478686,21.99553494,19.45248063,16.26877967,14.54843587,11.32561454,10.35201215,90.37354289,18.73021035,7.5,0.36312825,4.22222222,3.44444444,2.20888889,1.83083333,1.05160998,0.72576531,0.58023904,0.45564043,4E-08,25.08807228,15.07563677,10.75049989,7.6677553,5.59016057,3.84475166,616.32044641,6143.12755102,6149.52299475,6145.20103646,10276.34287614,9535.60415366,39.8361989,0.57153439,0.33629819,0.19849291,0.10691553,5.37586663,475.24813468,609.2467063559,45,482.224,141.65,5.9482,259.2122366788,526.1611795838,39,410.968,155.48,2.8222,221.7091036686,100.088815004,7,87.104,20.23,1.3114,44.3523641985,5.2569428418,4.7181300514,5.5714285714,7.6856154226,2.1520512429,39,26,43,27,3251,1,5,1179,545,206,24381,4,62,28,13,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,1,26,23085,244,0,0,0,0,0,0,0,0,0,0,0,0,0,0,95,425,0,0,0,0,0,0,74,0,0,0,0,0,0,0,0,0,0,0,0,0,18,9,28,191,197,5350,25.90279594,11.3432616,5.59347065,52.74215859,185.91516679,102.04271007,77.56691258,27.04488613,48.11605188,0,9.44859516,0,0,0.70140502,0.44046261,0.28335696,0.17132553,0.11131137,0.06905655,13.97435897,0.53782534,0.27961484,0.13954383,0.07225512,0.03755148,0.02040406,274.35897436,1.66981422,1.66821964,1.66940659,1.13354486,1.20598132,0,1.20439413,18.93989204,27.3547959,17.00141766,13.87736813,12.57818443,9.66791684,72.13313336,2.13017751,366.04269312,660,0.38587392,83331,172.61275024,28411,16.5,0.83884451,7.53390232,94.73322235,0,17.1500058,0,0,0,0,0,0,485.72647541,3.45937242,5.93664861,48.61012492,8.33443987,7.21997301,0.1627907,0.00636585,0.06666667,0.05051523,0.02908497,0.02437092,0.01445056,0.01178202,0.01068906,0.00915794,120.76659858,45.67145643,0.66666667,2.09475624,1.96638655,28.83805054,0.8,53.6615786,0,14.55429424,9.87587092,8.51912894,0,32.25940563,20.75078398,9.8154031,0,91.43898634,51.41596767,56.68034019,153.90472161,1,87,4316.14942529,3.20607955,94.93530082,1.25,0.07692308,1.07692308,42982,5.52012303,665,27.3547959,18.93989204,17.00141766,13.87736813,12.57818443,9.66791684,8.56025268,77.6514605,19.59036682,7,0.2928293,4,3.13194444,1.97777778,1.65722222,0.91038549,0.65979308,0.50238568,0.42126543,5.5E-07,20.97518811,12.02343793,8.37262985,5.85266474,4.2433177,2.856568,502.87648121,3853.46428571,3857.23404685,3854.4886846,5898.6718537,5517.0192852,35.12595193,0.57356532,0.33346502,0.19862258,0.10585223,4.78720411,394.31563221,7,6,7,6,14,0,1,45,23,30,157,1,5,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,193,31,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,3,6,10,5,42,5.10469568,2.31487603,1.47570888,31.80974182,89.56167625,15.87252925,5.01084028,0,0,0,0,0,0,0.73041203,0.48483526,0.34289777,0.23673086,0.1633391,0.11263095,3.28571429,0.65144254,0.43924221,0.28647924,0.19683693,0.13512984,0.09268399,12,2.1807671,2.18040659,2.18059343,1.89088418,1.93289226,0,2.12291795,3.39384685,5.11288418,2.74318216,1.89384685,1.30671282,0.90104757,7.56946627,0.40816327,0,54,0.34702381,281,12.91666667,71,1,1.31772663,1.68810538,7.53118247,0,0,0,0,0,0,0,0,142.2547876,1.2974537,2.90916667,1.14285714,2.1821789,2,0.14285714,0,0.05555556,0.0375,0.11111111,0,0,0,0,0,20.94043137,5.81833333,0.85714286,1.91947122,1.82608696,4.56434819,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,17.50497732,11.66998488,81.41970568,10.77675019,0.33333333,15,29.33333333,0.86312057,10.6,1,0,1,277,0.97548959,43,5.11288418,3.39384685,2.74318216,1.89384685,1.30671282,0.90104757,1.79175947,9.61805556,2.22930781,1,0,0.44444444,0.1875,0.11111111,0,0,0,0,0,0.10206207,4.56009777,3.07469547,2.29183395,1.57469547,1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146,M308,Candesartan cilexetil_mono_ester,0,Different Hydrolases Involved in Bioactivation of Prodrug-TypeAngiotensin Receptor Blockers: Carboxymethylenebutenolidaseand Carboxylesterase 1,TRAIN,some (multi),21.24,recombinant,LC-MS,1,1,0,C[C@@H](O)OC(=O)c1cccc(c12)nc(OCC)n2Cc3ccc(cc3)-c(cccc4)c4-c5[n-]nnn5,0,3.31,-8.21235466,15.36,-6.9282608,3.785,1.44,2.577,False,1.2341371156,1.3714173836,0.878438,3.357838,-0.730846,0.625387,-0.511041,1.136428,36,26,40,27,2406,1,5,998,458,192,19606,4,58,27,12,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,1,26,18424,229,0,0,0,0,0,0,0,0,0,0,0,0,0,0,95,251,0,0,0,0,0,0,28,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,28,168,148,4227,23.53018652,10.18866673,4.82292559,35.59215279,175.57150178,117.91523932,66.90674951,18.02992409,48.11605188,0,9.44859516,0,0,0.6963983,0.43865113,0.27965257,0.16977442,0.10913069,0.06893295,12.72222222,0.54715713,0.28583905,0.14350821,0.07266322,0.03785114,0.02071728,234.83333333,1.68983522,1.68834264,1.68951085,1.23027024,1.29932126,0,1.2117718,17.54604519,25.07033885,15.66054369,13.07263028,11.78611485,9.37488168,60.95028118,1.82407407,304.11480123,561,0.37188461,59445,155.52833,20940,13.75,0.85751716,6.65947857,85.04469766,0,0,0,0,0,0,0,0,471.58021454,2.55902629,5.68850046,39.76851852,7.73089042,6.70952381,0.15,0.00581317,0.06746032,0.04753352,0.03012346,0.02415799,0.0152556,0.01250853,0.01012556,0.00890646,111.00967063,35.66563356,0.72222222,2.11972394,2,27.04629108,0.8,36.71309869,0,4.21062923,14.88671121,8.51912894,0,23.24444359,20.75078398,9.8154031,0,91.43898634,51.41596767,56.68034019,153.90472161,1,79,3323.11494253,3.03004827,87.50828844,1.25,0.07692308,1.07692308,32308,5.09764062,590,25.07033885,17.54604519,15.66054369,13.07263028,11.78611485,9.37488168,8.56025268,71.80783983,16.56987485,6,0.2267136,3.77777778,2.75694444,1.89777778,1.54611111,0.86956916,0.61291808,0.37464569,0.32063272,1.34E-06,19.69765683,11.43356212,8.03645956,5.59506815,4.08792345,2.81755074,471.58021454,3029.00765306,3031.73024066,3029.63547596,4285.1680133,4040.45005438,32.79302531,0.57321429,0.33762863,0.20282645,0.11237568,4.56154488,357.56438495,483.1786267959,36,381.792,126.35,3.4546,206.0690942247,438.1451355958,33,347.296,119.95,2.323,188.2256647664,62.036779432,4,50.352,40.46,-0.683,24.6926606466,7.0626673339,6.8973625675,8.25,2.9646564508,-3.4011713031,33,26,37,27,1801,0,5,835,379,178,15803,4,54,26,11,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,0,0,1,26,14693,214,0,0,0,0,0,0,0,0,0,0,0,0,0,0,95,176,0,0,0,0,0,0,14,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,28,147,122,3326,20.57093206,8.66412749,3.86832692,42.13110372,143.00361951,97.83208084,61.68831834,9.01496204,48.11605188,0,9.44859516,0,0,0.69048127,0.4365459,0.2749563,0.16924443,0.10766329,0.06968121,11.48484848,0.53554827,0.28006245,0.14075573,0.07284211,0.0379366,0.02076068,201.57575758,1.69525083,1.69381747,1.69497979,1.29184275,1.35771769,0,1.20073934,16.15219834,22.7858818,14.29772763,12.35484365,10.98165525,8.98887603,53.13583934,1.77594123,253.61444624,526,0.356949,49274,138.05404595,15608,13,0.84018735,5.40088418,75.79288548,0,17.1500058,0,0,0,0,0,0,394.0847257,2.92086675,4.70544491,32.83562902,7.26787243,6.29924242,0.13513514,0.00618247,0.06837607,0.0464249,0.03189084,0.02566277,0.01414194,0.01139692,0.00919601,0.00854195,101.83009295,32.33963105,0.78787879,2.14961517,2.04123711,25.25453161,0.8,53.6615786,0,0,9.87587092,0,0,-1.44152181,20.75078398,9.8154031,0,100.33281187,31.91108726,35.62083351,150.70788407,1,72,2552.08045977,2.81507196,79.73111888,1.25,0.07692308,1.07692308,26177,4.85921119,554,22.7858818,16.15219834,14.29772763,12.35484365,10.98165525,8.98887603,8.56025268,65.74495966,13.47829964,5,0.197839,3.55555556,2.50694444,1.81777778,1.46277778,0.6646712,0.44447988,0.27588026,0.23063272,3.28E-06,17.67309297,10.3623107,7.31929802,5.3174743,3.869533,2.67812719,411.2347315,2348.92602041,2350.95440381,2349.32728621,3154.77763924,2990.38417314,30.51400275,0.57431457,0.34761485,0.20757547,0.11638052,4.35946332,319.43103927,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.92207792,1.26430014,0,10.61105488,32.56788227,35.95568773,10.02168056,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.61794437,0.36458268,0.21062261,0,0,0,4.5,2.73514316,2.73222252,2.73373555,1.35760587,1.48162216,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.30062347,0.375,-2.24889726,60,0.5,103,4.5,12,2,1.09374805,1.23967092,2.57403127,0.81127812,0,0,0,0,0,0,0,89.15630544,2.5,1.61111111,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,11.54700538,6.44444444,0,1.31607401,1.2,1.09861229,0,31.7450585,4.21062923,0,10.02168056,0,0,0,0,0,0,0,10.61105488,24.4259117,8.14197057,1,10,9,0.81127812,4,0,0,0,124,1,33,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,2.47177746,1.09374805,0.63186783,0,0,0,89.15630544,7.75,7.757526,7.75362514,14.97256858,13.76552984,2.89383797,0.5,0,0,0,1.22474487,7.34846923,10,0,0,0,0,0,26,2,36,0,26,9,2,1,-2,1,0,1,0.009046,-7.74,0,209.227,223.927,0,7.65852182687266E-05,362.78,134.872,88.836,102.754,42.288,-2.251,-6.765,0.769,-3.234,16.196,4.421,23.847,12.097,-6.568,50.137,795.934,0,0,0,7.2,0,0,1,0.7835425,1464.406,0,-7.739,2.83,3,1,-6.929,1.355,1.337,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,7
147,10339208,S_Propranolol_Heptylester,1,Substrate Specificity of Carboxylesterase Isozymes and Their Contribution to Hydrolase Activity in Human Liver and Small Intestine,EXT_A,maybe,2.33,recombinant,LC-FD,1,0,0,CCCCCCC(=O)O[C@@H](C[NH2+]C(C)C)COc1cccc(c12)cccc2,0,3.77,-8.54279232,3.5488131819,-5.33016825,2.446,1.379,2.659,False,1.232168,1.355221303,-4.066546,3.21944,-0.660472,0.586093,-0.511375,1.097468,27,10,28,11,1379,1,2,643,314,126,8546,1,35,12,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,8692,139,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,12,107,140,2134,21.55858844,11.86473825,7.79886652,80.66367396,258.28278954,62.25677872,43.27734837,18.02992409,5.65210217,5.39853198,0,0,0,0.72166359,0.46773412,0.31440448,0.19774025,0.12870791,0.08618157,11.62962963,0.62770352,0.36541271,0.21217824,0.11164161,0.06038667,0.03411195,158.07407407,2.15766795,2.15584657,2.15694858,1.30256601,1.39734035,0,1.77795014,13.09655545,19.4849169,11.00415671,8.10735014,6.43539571,5.17089391,64.45919261,1.74485597,61.92255265,293,0.35349551,16812,94.64495504,9548,6.25,1.09623814,9.47359292,59.10309826,0,0.02496178,0,0,0,0,0,0,473.53618705,1.78261212,5.19332964,27.33607682,6.95160315,6.07977208,0.16071429,0.00645897,0.06349206,0.03392857,0.03138047,0.01605903,0.01514154,0.00908905,0.00937736,0.00785417,81.33555199,21.64086712,0.37037037,1.9749875,1.86206897,18.3751758,0.5,18.05488587,9.9459821,0,0,9.08077751,18.52556751,15.67100335,0,0,0,81.47898539,38.77697881,163.09710546,118.92986283,0.875,57.5,1960.28571429,2.93564989,56.08919691,2,0.2,1.2,12398,5.00921611,286,19.4849169,13.09655545,11.00415671,8.10735014,6.43539571,5.17089391,3.55534806,46.90337648,13.9094544,4.5,0.14855627,2.22222222,1.1875,1.03555556,0.51388889,0.46938776,0.30902778,0.30007559,0.235625,0.0001023,16.94799503,10.23155595,7.42623857,4.57730609,3.01933343,2.04671697,473.56114883,1774.43452381,1775.86940895,1774.98449706,2865.88262677,2677.47519606,26.35889607,0.54880952,0.29390564,0.15549182,0.087276,3.94030583,203.23208243,372.2533203681,27,317.624,52.14,4.0726,162.7957898811,129.0921032359,9,113.992,40.13,0.7067,55.8846595664,260.1645053641,19,219.032,46.07,1.5513,113.7603615029,0.4961941409,0.5204353702,0.4736842105,0.8710657695,0.4555534068,9,0,8,0,57,0,0,87,51,32,320,0,6,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,416,30,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,0,19,16,114,8.48051948,5.61420004,7.48051948,56.67464402,105.84561738,0,24.54418998,0,0,0,0,0,0,0.79032046,0.53375695,0.40539777,0.27250463,0.19587251,0.14187848,5.66666667,0.65022561,0.43361356,0.27283358,0.20574237,0.13922285,0.09180678,25.33333333,2.89044291,2.89006228,2.89025955,2.57287587,2.620204,35,2.74669091,4.27005561,7.11288418,3.24318216,1.63502781,0.97936255,0.5675139,20.47815658,1.03703704,-11.66277512,109,0.37171088,938,16.83571429,297,2.75,1.30084067,5.29014809,12.54973785,1.35164412,17.1500058,0,0,0,0,0,0,169.91444558,2.59157124,2.85134212,4.81481481,3.65148372,3.16666667,0.1875,0,0.05555556,0.04166667,0.032,0.02777778,0.02721088,0,0,0,26.7750342,11.59786281,0,1.66055154,1.54285714,4.56434819,0,32.82100915,0,0,0,0,0,0,0,0,0,28.1160322,11.40860602,114.718804,0,0.75,20,114,1.9749375,12.64761905,0,0,0,816,3.44864484,74,7.11288418,4.27005561,3.24318216,1.63502781,0.97936255,0.5675139,0,11.26331633,5.37658708,1.5,0,0.44444444,0.25,0.16,0.11111111,0.08163265,0,0,0,0.10206207,5.85203049,3.46890846,2.18266864,1.23445423,0.69611426,0.36722712,187.06445138,107.25,107.2665572,107.2579753,123.13965087,120.48416565,9.64410136,0.50185185,0.21578884,0.09110149,0.04522029,2.06700257,31.27543705,19,10,20,11,444,1,2,345,167,92,3234,1,25,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,3306,103,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,60,59,792,14.00330236,6.66440584,4.030438,41.13903574,152.43717216,78.12930797,23.5364078,9.01496204,5.65210217,5.39853198,0,0,0,0.71920663,0.45823519,0.30973437,0.19323461,0.12344373,0.0854795,8.78947368,0.60753569,0.33925721,0.19836669,0.09872315,0.05275836,0.03047228,83.36842105,2.18250737,2.18059343,2.18186059,1.37968485,1.47490597,0,1.71463773,9.1647038,13.66492594,8.05309374,5.99027304,4.69086182,4.01753634,31.25819952,1.29639889,30.29589681,209,0.39869866,6796,58.37626263,2849,4.75,1.01777162,4.91177316,36.33364359,0,0.02496178,0,0,0,0,0,0,315.28255807,1.77651077,3.87520377,13.65096953,5.35631016,4.63157895,0.175,0.00884749,0.07692308,0.0325,0.0378836,0.01827485,0.01496599,0.01202877,0.01127488,0.011,56.92794549,13.23684044,0.52631579,1.99452162,1.86885246,13.11768043,0.5,24.91245307,9.9459821,0,5.01084028,0,18.52556751,0,0,0,0,53.36295319,32.94198637,51.67787449,118.92986283,0.83333333,40.5,680,2.52398607,38.12741703,2,0.2,1.2,4897,4.37806448,209,13.66492594,9.1647038,8.05309374,5.99027304,4.69086182,4.01753634,3.55534806,32.45014445,9.37305806,3.5,0.06193246,2,0.8125,0.79555556,0.34722222,0.2244898,0.16840278,0.13529856,0.11,0.00141753,11.54317814,6.78514412,5.15753384,3.06041777,2.0048175,1.43219733,315.30751985,628.55952381,629.13190886,628.74240338,990.09684123,925.72888219,19.27937946,0.56409774,0.30403158,0.15866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148,102094124,S_Propanolol cyclohexane ester,1,Substrate Specificity of Carboxylesterase Isozymes and Their Contribution to Hydrolase Activity in Human Liver and Small Intestine,EXT_A,maybe,3,recombinant,LC-FD,1,0,0,C1CCCCC1C(=O)O[C@@H](C[NH2+]C(C)C)COc2cccc(c23)cccc3,0,3.69,-9.18265057,13.8683254216,-5.7796669,3.547,1.424,2.704,False,1.234028,1.3555513048,-4.019689,3.236859,-0.646734,0.564219,-0.512931,1.07715,27,16,29,17,1273,1,3,590,278,134,8785,2,38,16,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,1,16,8529,152,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,12,0,0,0,0,0,0,10,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,18,101,98,2000,20.00588404,9.98266485,5.86816365,71.11154909,241.9988484,62.25677872,43.27734837,18.02992409,5.65210217,5.39853198,0,0,0,0.70600989,0.45279415,0.30065852,0.19108207,0.12500636,0.08386941,10.2962963,0.61204983,0.35434715,0.20782998,0.11204394,0.06339972,0.03762441,148.14814815,1.84076836,1.83912515,1.84011675,1.08440976,1.16642884,0,1.50332002,13.13103029,19.06226716,11.42502366,8.98085719,7.25036891,5.95472792,55.19128249,1.39643347,108.63755194,301,0.35563368,17126,98.31707459,8317,6.25,1.06304146,7.39674205,58.39682526,0,0.02496178,0,0,0,0,0,0,447.70012104,1.70983718,5.58522826,23.40192044,6.45695808,5.6980057,0.15517241,0.00544434,0.07017544,0.03289474,0.03372549,0.01851852,0.01086735,0.01041667,0.01044524,0.00797348,81.54240104,22.64337765,0.59259259,2.05700576,1.95180723,19.47378809,0.66666667,18.05488587,9.9459821,0,0,9.08077751,18.52556751,15.67100335,0,0,0,70.86793051,44.61197125,142.03710189,118.92986283,0.85714286,57.5,1750.28571429,2.66671934,58.80597181,1.5,0.125,1.125,12085,4.57344903,300,19.06226716,13.13103029,11.42502366,8.98085719,7.25036891,5.95472792,5.34710753,49.12275663,11.67913812,4.5,0.13610856,2.66666667,1.25,1.14666667,0.61111111,0.3477551,0.36458333,0.36558327,0.263125,5.906E-05,16.5253453,10.27606749,7.89753939,5.26606496,3.6771835,2.67133335,447.72508283,1640.43452381,1641.86940895,1640.98449706,2731.88262677,2543.47519606,26.02941417,0.56503527,0.31536294,0.16885026,0.09442508,3.93227894,217.09554338,370.2376703041,27,310.224,52.14,3.6825,161.7899587275,127.0764531719,9,106.808,40.13,0.3166,54.8788284129,260.1645053641,19,219.024,46.07,1.5513,113.7603615029,0.4884465427,0.487654321,0.4736842105,0.8710657695,0.2040868949,9,6,9,6,50,0,1,69,36,40,315,1,9,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,375,43,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,14,10,88,6.59843679,2.86013004,1.70471636,47.12251915,89.56167625,0,24.54418998,0,0,0,0,0,0,0.74335938,0.47828116,0.33110064,0.21605325,0.15006945,0.10420364,4,0.60326453,0.39038,0.24126995,0.16154209,0.11152424,0.07694806,19.55555556,2.37606302,2.37566554,2.37587154,2.05502872,2.10163043,0,2.22836211,4.30453045,6.69023444,3.64210703,2.59263896,1.80083346,1.25044362,15.11736622,0.66666667,0,117,0.39680808,898,19.15,176,2.75,1.17114,2.09693192,11.56168511,0,17.1500058,0,0,0,0,0,0,144.07837958,2.5187963,3.24324074,2.9382716,2.7080128,2.44444444,0.16666667,0,0.08080808,0.04861111,0.03822222,0.0625,0,0,0,0,26.98188325,12.97296296,0.66666667,1.87614254,1.74193548,5.66296048,1,32.82100915,0,0,0,0,0,0,0,0,0,17.50497732,12.46753603,98.43486287,0,0.66666667,20,69,1.5849625,14.8,1,0,1,709,1.65868925,88,6.69023444,4.30453045,3.64210703,2.59263896,1.80083346,1.25044362,1.79175947,13.1425,3.9913771,1.5,0,0.88888889,0.4375,0.19111111,0.125,0,0,0,0,0.05892557,5.42938076,3.51342001,2.65396946,1.93850505,1.33829094,0.92337667,161.22838537,81.25,81.2665572,81.2579753,97.13965087,94.48416565,8.85959585,0.55608466,0.30345765,0.13941963,0.06611223,2.04791404,39.86393557,19,10,20,11,444,1,2,345,167,92,3234,1,25,11,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,3306,103,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,11,6,12,60,59,792,14.00330236,6.66440584,4.030438,41.13903574,152.43717216,78.12930797,23.5364078,9.01496204,5.65210217,5.39853198,0,0,0,0.71920663,0.45823519,0.30973437,0.19323461,0.12344373,0.0854795,8.78947368,0.60753569,0.33925721,0.19836669,0.09872315,0.05275836,0.03047228,83.36842105,2.18250737,2.18059343,2.18186059,1.37968485,1.47490597,0,1.71463773,9.1647038,13.66492594,8.05309374,5.99027304,4.69086182,4.01753634,31.25819952,1.29639889,30.29589681,209,0.39869866,6796,58.37626263,2849,4.75,1.01777162,4.91177316,36.33364359,0,0.02496178,0,0,0,0,0,0,315.28255807,1.77651077,3.87520377,13.65096953,5.35631016,4.63157895,0.175,0.00884749,0.07692308,0.0325,0.0378836,0.01827485,0.01496599,0.01202877,0.01127488,0.011,56.92794549,13.23684044,0.52631579,1.99452162,1.86885246,13.11768043,0.5,24.91245307,9.9459821,0,5.01084028,0,18.52556751,0,0,0,0,53.36295319,32.94198637,51.67787449,118.92986283,0.83333333,40.5,680,2.52398607,38.12741703,2,0.2,1.2,4897,4.37806448,209,13.66492594,9.1647038,8.05309374,5.99027304,4.69086182,4.01753634,3.55534806,32.45014445,9.37305806,3.5,0.06193246,2,0.8125,0.79555556,0.34722222,0.2244898,0.16840278,0.13529856,0.11,0.00141753,11.54317814,6.78514412,5.15753384,3.06041777,2.0048175,1.43219733,315.30751985,628.55952381,629.13190886,628.74240338,990.09684123,925.72888219,19.27937946,0.56409774,0.30403158,0.15866848,0.09327831,3.18639504,127.32831336,4,0,0,0,1,0,16,3,27,6,16,8,1,0,1,3,1,0,0.0057567,-4.547,0,39.776,440.495,0,0.0019735919,258.004,51.835,100,1036.587,568.981,0.055,-6.882,1.053,-2.638,12.934,5.326,17.393,7.408,-5.634,44.205,738.275,0,0,0,4.25,0,0,1,0.7902953,1325.145,0,-7.752,2.797,1,0,-7.44,1.32,1.262,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,6,1
149,M311,"2-(1,3-benzothiazol-2-yl)phenyl propanoate",1,An Activity-Based Fluorogenic Probe Enables Cellular and in VivoProfiling of Carboxylesterase Isozymes,EXT_A,none,1.31,unknown,Fluorescence,0,1,0,CCC(=O)Oc(cccc1)c1-c(n2)sc(c23)cccc3,0,3.37,-8.36247921,15.57,-6.36341333,2.273,1.361,2.698,False,1.233319,1.3618646225,-1.082809,3.958249,-0.600532,0.595973,-0.492987,1.08896,20,15,22,16,498,0,3,334,156,104,3599,2,29,15,6,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,3528,122,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,2,0,0,0,0,2,0,10,0,0,0,0,0,0,0,0,0,0,0,10,5,17,56,60,809,12.98027427,5.53482237,2.64968391,16.18466846,123.55016046,71.15060425,38.84260176,8.48964246,2.82605109,5.39853198,7.99977638,0,0,0.69746915,0.44432674,0.28312047,0.18132266,0.11248471,0.07414643,7.8,0.5907182,0.32953144,0.17803917,0.09983763,0.05491129,0.03061302,80.9,2.56141923,2.38430665,2.56094994,1.71773395,1.76007178,0,1.61010972,9.77518825,13.94938299,8.49361412,7.25290624,5.96168958,4.89366465,26.2741476,1.22,52.15858952,270.44444444,0.38537633,9003.66666667,66.5452381,2620,6.35185185,0.98859431,3.59217562,37.98423368,0,0,0,0,0,0,0,0,274.44203683,1.90411008,4.49766503,13.9,4.82918757,4.25789474,0.15909091,0.01,0.06666667,0.04454023,0.03267094,0.02723333,0.0110421,0.01506853,0.01083318,0.00823045,64.53570752,16.02659706,0.75,2.1074359,2,14.9094399,0.66666667,0,5.85457125,0,0,9.08077751,0,24.16064582,8.23624965,0,20.28770723,46.186357,35.57530213,49.10951751,75.95090875,1,42.5,630.04597701,2.46595732,43.2498557,1.5,0.13333333,1.13333333,5686.11111111,3.08947071,277.33333333,14.30293638,10.18343654,9.13584265,8.05909246,6.88817883,5.70411792,5.1590553,36.58337396,7.80204496,3.5,0.02,2,1.29166667,0.84944444,0.68083333,0.25396825,0.25616497,0.10833176,0.04938272,0.0005787,11.81436398,7.24969161,5.34117496,3.99350503,2.91029821,2.02045929,274.44203683,517.75892857,551.44793462,517.86498435,789.47238226,762.96091381,19.64204827,0.56886905,0.33562958,0.1838663,0.10437801,3.25195384,151.36785918,283.066699656,20,224.024,39.19,4.2787,120.4000667814,73.0295029799,5,62.088,40.13,-0.8537,30.4248911089,227.040484908,16,178.072,33.12,3.6689,96.8244068609,0.3216585051,0.3486679545,0.3125,1.2116545894,-0.2326855461,5,0,4,0,11,0,0,19,13,16,36,0,2,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,68,14,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,5,4,18,4.48051948,1.76783291,3.48051948,33.33467426,40.70985284,0,24.54418998,0,0,0,0,0,0,0.85689141,0.5675139,0.45052379,0.40824829,0,0,2.6,0.60472067,0.36722712,0.18139046,0.14433757,0,0,7.2,3.09478184,3.09315707,3.093999,2.06946013,2.18943108,11,2.53953886,2.27005561,4.28445705,1.80209514,0.81649658,0,0,5.10033374,0.48,-3.48876047,93,0.48611111,222,6.66666667,28,2.75,1.10168135,1.58416196,4.23754374,1.37095059,17.1500058,0,0,0,0,0,0,81.43871127,2.66203704,2.25694444,1.36,1.94935887,1.8,0.375,0,0.11111111,0,0,0,0,0,0,0,14.7750342,9.02777778,0,1.43096908,1.30434783,1.79175947,0,32.82100915,0,0,0,0,0,0,0,0,0,10.61105488,5.57361358,49.58303946,0,0.5,12,18,0.97095059,5.66666667,0,0,0,230,1.54200312,58,4.28445705,2.27005561,1.80209514,0.81649658,0,0,0,5.22222222,2.80360216,1.5,0,0.44444444,0,0,0,0,0,0,0,0.40824829,3.02360336,1.46890846,0.72556186,0.28867513,0,0,98.58871707,14.75,14.757526,14.75362514,21.97256858,20.76552984,4.30149493,0.51666667,0.2,0,0,1.40069318,11.50535617,16,15,18,16,238,0,3,224,102,86,2011,2,23,14,5,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,1934,102,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,8,4,17,38,30,423,9.51938859,3.70564927,1.6382377,0,82.84030762,71.15060425,34.44887085,0,2.82605109,5.39853198,7.99977638,0,0,0.6848637,0.43574092,0.27846784,0.17825936,0.11497492,0.07482122,6.375,0.57737339,0.32223699,0.18138163,0.10288314,0.05870289,0.03281928,52.875,2.78072262,2.51714595,2.78067028,2.25834525,2.212943,0,1.62716273,7.84333659,10.95781916,6.96169608,6.06081837,5.17387126,4.04034581,17.13703927,1,30.12236816,202.44444444,0.35254881,4830,48.85952381,1169,4.85185185,0.96671097,2.20471971,27.45645118,0,0,0,0,0,0,0,0,204.66414216,1.38744803,3.75576531,8.625,3.99478827,3.525,0.13888889,0,0.07111111,0.05072464,0.03608025,0.0322619,0.00816704,0.01053182,0.00478316,0,52.12810102,10.59252457,0.9375,2.17392291,2.08695652,12.42453325,0.66666667,15.34720967,5.85457125,0,5.01084028,0,0,0,8.23624965,0,20.28770723,35.57530213,35.57530213,2.82605109,75.95090875,1,33.5,294.43678161,2.18003653,33.81269841,1.5,0.13333333,1.13333333,3068.11111111,2.39145885,215.33333333,11.31137255,8.25158488,7.60392461,6.86700459,6.12028938,4.83452723,5.1590553,29.0184042,4.41986757,2.5,0,1.77777778,1.16666667,0.64944444,0.45166667,0.09800454,0.08425454,0.00956633,0,0.00200469,9.23797422,5.8002658,4.53454067,3.49802688,2.64162988,1.7722409,204.66414216,251.50892857,274.61463286,251.51883053,312.90665577,315.68033595,15.88851205,0.57745536,0.34451209,0.19299708,0.10138543,2.9078159,112.78109052,3,0,0,0,0,0,15,2,20,0,15,2,1,0,1,3,0,0,0,-4.134,0,44.292,124.751,0,2.4826537939,329.029,44.799,100,3765.968,3262.251,0.128,-5.432,0.13,-0.985,9.621,3.557,12.908,7.055,-4.073,32.476,533.982,0,0,35.91,4,0,0,0,0.8559778,918.831,0,-8.622,2.611,0,0,-6.926,1.208,1.173,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,1,1
150,M312,"2-(1,3-benzothiazol-2-yl)phenyl 2-methylpropanoate",1,An Activity-Based Fluorogenic Probe Enables Cellular and in VivoProfiling of Carboxylesterase Isozymes,EXT_A,none,1.67,unknown,Fluorescence,0,1,0,CC(C)C(=O)Oc(cccc1)c1-c(n2)sc(c23)cccc3,0,3.3,-8.89552975,14.33,-6.5535202,3.273,1.398,2.735,False,1.235229,1.3638905015,-1.061856,3.967196,-0.594898,0.57756,-0.4879,1.06546,21,15,23,16,573,0,3,353,166,110,4084,2,31,16,7,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,4015,129,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,2,0,0,0,0,2,0,10,0,0,0,0,0,0,0,0,0,0,0,10,5,17,61,57,927,13.93434688,5.76401273,2.87024095,22.0196609,139.83410159,71.15060425,38.84260176,8.48964246,2.82605109,5.39853198,7.99977638,0,0,0.7056965,0.44121161,0.28754672,0.18246357,0.11162787,0.07340001,7.9047619,0.60402893,0.33184379,0.19029216,0.09911884,0.05447617,0.03026657,88.28571429,2.50357781,2.34430282,2.50308198,1.65771675,1.70647939,0,1.61170282,10.14786705,14.81962648,9.20149493,7.6634701,6.02790473,4.991201,30.63070936,1.25170068,58.11297714,276.44444444,0.41942337,9731.33333333,71.46269841,3098,6.35185185,0.99553136,3.82465489,40.68620895,0,0,0,0,0,0,0,0,296.56097041,1.89948045,4.82868355,15.06122449,5.00903945,4.41428571,0.17391304,0.01,0.07638889,0.04166667,0.03442387,0.02933128,0.01375545,0.01419714,0.01574704,0.01,66.77178032,16.95533909,0.71428571,2.07358956,1.93846154,15.31490501,0.66666667,0,5.85457125,0,0,9.08077751,0,24.16064582,8.23624965,0,20.28770723,56.79741188,35.57530213,60.61739621,75.95090875,1,44.5,735.44827586,2.47019704,45.86955267,1.5,0.13333333,1.13333333,6306.77777778,3.32353528,285.33333333,15.17317987,10.55611534,9.84372346,8.46965632,6.95439398,5.80165427,5.1590553,38.66859536,9.75827164,4,0.04,2.44444444,1.29166667,0.92944444,0.79194444,0.35764172,0.28394274,0.18896447,0.08,0.00047251,12.68460747,7.63240711,6.08934923,4.1629912,2.94171298,2.05812698,296.56097041,608.13392857,644.46612595,608.26275401,929.89841488,896.48812283,20.51924152,0.58146259,0.33777908,0.17353839,0.09871772,3.30892836,162.27226899,297.08234972,21,236.936,39.19,4.5247,126.7650088958,87.0451530439,6,74.96,40.13,-0.6077,36.7898332233,227.040484908,16,177.624,33.12,3.6689,96.8244068609,0.3833904472,0.422015043,0.375,1.2116545894,-0.1656354766,6,0,5,0,16,0,0,24,16,22,61,0,4,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,108,21,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,7,4,29,5.48051948,1.80706201,2.48051948,39.1696667,56.99379398,0,24.54418998,0,0,0,0,0,0,0.85911676,0.52854688,0.41467231,0.33333333,0,0,2.66666667,0.64897448,0.37032479,0.24562269,0.11785113,0,0,9.66666667,3.46592901,3.46458836,3.4652831,2.54167697,2.65865063,20,2.99349724,2.64273441,5.15470054,2.48803387,1.33333333,0,0,9.32848503,0.44444444,-4.59251227,99,0.54814815,300,9.33333333,47,2.75,1.11097438,1.65060643,5.85576682,0.91829583,17.1500058,0,0,0,0,0,0,103.55764485,2.65740741,2.58796296,1.77777778,2.081666,1.93333333,0.4,0,0.14814815,0,0,0,0,0,0,0,17.011107,10.35185185,0,1.44224957,1.28571429,2.19722458,0,32.82100915,0,0,0,0,0,0,0,0,0,21.22210975,0.79755115,65.8669806,0,0.5,14,29,0.91829583,7.66666667,0,0,0,302,1.5205176,66,5.15470054,2.64273441,2.48803387,1.33333333,0,0,0,6.94444444,3.78603695,2,0,0.88888889,0,0,0,0,0,0,0,0.33333333,3.89384685,1.85162396,1.47373613,0.47140452,0,0,120.70765065,24.875,24.8847838,24.87971268,34.26433915,32.69518879,5.39470533,0.57777778,0.26666667,0,0,1.47474487,17.06394529,16,15,18,16,238,0,3,224,102,86,2011,2,23,14,5,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,1934,102,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,2,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,8,4,17,38,30,423,9.51938859,3.70564927,1.6382377,0,82.84030762,71.15060425,34.44887085,0,2.82605109,5.39853198,7.99977638,0,0,0.6848637,0.43574092,0.27846784,0.17825936,0.11497492,0.07482122,6.375,0.57737339,0.32223699,0.18138163,0.10288314,0.05870289,0.03281928,52.875,2.78072262,2.51714595,2.78067028,2.25834525,2.212943,0,1.62716273,7.84333659,10.95781916,6.96169608,6.06081837,5.17387126,4.04034581,17.13703927,1,30.12236816,202.44444444,0.35254881,4830,48.85952381,1169,4.85185185,0.96671097,2.20471971,27.45645118,0,0,0,0,0,0,0,0,204.66414216,1.38744803,3.75576531,8.625,3.99478827,3.525,0.13888889,0,0.07111111,0.05072464,0.03608025,0.0322619,0.00816704,0.01053182,0.00478316,0,52.12810102,10.59252457,0.9375,2.17392291,2.08695652,12.42453325,0.66666667,15.34720967,5.85457125,0,5.01084028,0,0,0,8.23624965,0,20.28770723,35.57530213,35.57530213,2.82605109,75.95090875,1,33.5,294.43678161,2.18003653,33.81269841,1.5,0.13333333,1.13333333,3068.11111111,2.39145885,215.33333333,11.31137255,8.25158488,7.60392461,6.86700459,6.12028938,4.83452723,5.1590553,29.0184042,4.41986757,2.5,0,1.77777778,1.16666667,0.64944444,0.45166667,0.09800454,0.08425454,0.00956633,0,0.00200469,9.23797422,5.8002658,4.53454067,3.49802688,2.64162988,1.7722409,204.66414216,251.50892857,274.61463286,251.51883053,312.90665577,315.68033595,15.88851205,0.57745536,0.34451209,0.19299708,0.10138543,2.9078159,112.78109052,3,0,0,0,0,0,15,2,21,0,15,2,1,0,1,3,0,0,0,-4.432,0,37.308,140.987,0,3.1871123774,321.187,43.663,100,4386.373,3819.588,0.202,-5.14,0.211,-0.884,9.849,3.775,13.34,6.956,-4.086,33.507,534.829,0,0,35.346,4,0,0,0,0.8716704,946.461,0,-8.799,2.736,0,0,-6.692,1.251,1.253,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1
151,M313,(R)_Indomethacin_ketone,0,Investigation of the chiral recognition ability of human carboxylesterase 1 using indomethacin esters,TRAIN,none,30,recombinant,LC-UV,1,0,0,COC[C@H](C)OC(=O)Cc1c(C)n(c(c12)ccc(c2)OC)C(=O)c3ccc(Cl)cc3,0,4.9434653837,-7.03933525,16.0038878089,-6.00642204,2.716,1.41,2.62,False,1.2330337019,1.3531053802,-1.134864,3.649599,-0.379461,0.601828,-0.506927,1.108755,30,15,32,16,1548,1,3,689,333,154,10135,2,49,20,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,10188,182,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,25,0,0,0,53,0,0,65,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,17,113,142,2469,22.19752664,9.54428141,4.82113084,60.69239627,222.23127236,62.25677872,58.17826067,18.02992409,8.01972435,9.88253262,10.55059766,0,0,0.72787114,0.44843045,0.28588553,0.17732988,0.11072195,0.06730629,11.1,0.60517881,0.30928888,0.16585622,0.08572078,0.04445546,0.02280057,164.6,2.23588044,2.2235137,2.23571762,1.54535186,1.63423823,0,1.71157292,14.34977431,21.83613434,12.86484883,10.63979309,8.96847832,6.99985447,72.45664311,1.65333333,114.57755605,433.60493827,0.48837997,27310.88888889,119.56098624,10321,9.97530864,0.92786663,7.06198136,66.15114263,0,0,0,0,0,0,0,0,449.84148673,2.05235018,6.26487259,31.44,6.46351387,5.67586207,0.203125,0.00919201,0.07901235,0.06476757,0.04337868,0.03213542,0.01986197,0.01556485,0.01290449,0.00843762,94.0677313,37.81785661,0.5,1.97404232,1.8,20.40250134,0.66666667,27.57020571,0,0,0,17.29597234,0,29.24122135,0,0,0,29.08424736,87.1455632,106.01233036,153.49194641,0.875,65.83333333,2043.93103448,2.9110805,69.54965867,1.5,0.13333333,1.13333333,16901.9382716,3.85562256,417.11111111,22.33613434,14.63844944,13.27309712,10.92846823,9.13514499,7.21393065,5.1590553,57.25208002,18.91851339,6.5,0.20222426,3.55555556,3.17361111,2.12555556,1.5425,0.91365079,0.66928855,0.47746599,0.26156636,3.712E-05,18.15536418,9.89724408,7.46352998,5.14324689,3.60089221,2.37125911,449.84148673,1895.06477591,1909.08341102,1895.12631893,2825.45530898,2664.55496762,27.9672686,0.57742063,0.34077566,0.18627159,0.10338062,3.91926083,268.27617413,429.134300548,30,338.864,66.76,4.42082,179.84071891,356.0695092199,25,277.704,71.36,2.59262,148.9480937456,90.06807956,6,77.36,29.46,0.0136,37.7418563527,3.9533374194,3.589762151,4.1666666667,2.4222674813,190.6338235294,25,15,27,16,898,0,3,476,228,132,5956,2,42,19,10,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,1,15,5974,158,0,0,0,0,0,0,0,0,0,0,0,6,0,0,0,17,0,0,0,39,0,0,37,0,0,0,0,0,0,0,0,0,0,0,0,0,12,6,17,78,92,1424,17.22037318,6.7153077,3.16708003,44.99882103,148.95353725,62.25677872,48.43038816,9.01496204,8.01972435,9.88253262,10.55059766,0,0,0.72549855,0.44140454,0.28266602,0.17212484,0.10485523,0.06721141,9.12,0.57850635,0.29551925,0.15589025,0.08319324,0.04200143,0.02254121,113.92,2.38910921,2.37063484,2.38925388,1.7994221,1.88510253,0,1.75702893,11.91792266,18.13746372,11.02397486,9.12261642,7.65443158,6.51950645,56.0369735,1.344,73.85651092,382.60493827,0.50493649,18069.55555556,94.14260462,5036,9.22530864,0.88655776,4.62560418,51.15396935,0,17.1500058,0,0,0,0,0,0,324.95733604,2.87137796,5.9715784,20.784,5.36904709,4.74666667,0.2037037,0.01531914,0.07977208,0.06365741,0.0498916,0.03491192,0.02101846,0.01649244,0.01281397,0.00735577,78.03036829,35.53288117,0.6,1.9916788,1.80722892,17.22444751,0.66666667,41.83597119,0,0,0,8.21519483,0,13.570218,0,0,0,29.08424736,76.53450833,83.58493551,89.2822666,1,54.83333333,1104.85057471,2.64888407,57.60863581,1.5,0.13333333,1.13333333,10573.82716049,2.86661055,372.11111111,18.63746372,12.20659779,11.43222315,9.41129155,7.82109825,6.73358263,5.1590553,47.78184675,15.27945551,5.5,0.10723396,3.11111111,2.67361111,2.04555556,1.43138889,0.73564626,0.4782809,0.26909329,0.095625,0.00018187,14.46265884,7.97901983,6.07971984,4.40924185,3.06610469,2.18649715,342.10734184,1048.53221289,1059.63519902,1048.38087103,1413.60273475,1348.88021135,23.65147533,0.58690476,0.34454617,0.19140354,0.11864574,3.48143782,214.03379263,6,0,5,0,16,1,0,31,20,20,73,0,3,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,118,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,8,6,32,5.92207792,3.12524415,5.26430014,32.84358103,73.27773511,15.87252925,14.55112191,0,0,0,0,0,0,0.83192731,0.55401112,0.4365044,0.28867513,0.28867513,0,3.33333333,0.68998649,0.38814417,0.26087263,0.13595631,0.12060113,0,10.66666667,3.01169128,3.00903104,3.01040929,1.63835621,1.77264118,14,2.62721485,2.77005561,4.99156383,2.18252198,0.8660254,0.57735027,0,6.43393179,0.66666667,-5.06759975,76,0.47222222,257,9,58,2,1.16443252,3.08465656,6.1106705,1.45914792,0,0,0,0,0,0,0,136.5449673,1.65740741,2.42736111,2,2.36643191,2.13333333,0.3,0,0.08888889,0.08333333,0,0,0,0,0,0,18.40479071,6.9612037,0,1.51308575,1.38461538,2.48490665,0,25.41281087,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,36.61281619,58.89744508,1,14,32,1.45914792,7.36666667,0,0,0,262,2.05210839,42,4.99156383,2.77005561,2.18252198,0.8660254,0.57735027,0,0,6.70833333,3.50809781,1.5,0,0.44444444,0.25,0,0,0,0,0,0,0.28867513,4.13991894,1.94072087,1.30436317,0.40786893,0.24120227,0,136.5449673,27.75,27.7755884,27.76232546,52.30673317,48.20280146,5.69942331,0.50277778,0.20165945,0.07792208,0,1.57682133,16.00402782,6,0,0,0,0,0,15,4,30,0,15,7,1,0,0,3,0,0,0,-5.646,0,71.654,366.773,0,0.0922286611,217.062,77.07,100,2072.069,2679.642,-0.424,-5.753,0.179,-1.403,13.117,4.352,18.921,9.252,-5.265,44.51,726.999,0,0,71.51,7.45,0,0,0,0.8030934,1326.486,0,-8.106,2.716,3,1,-6.81,1.252,1.227,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,2,4
152,M314,"ethyl (4S)-2-[6-(dimethylamino)-1,3-benzothiazol-2- yl]-4,5-dihydro-1,3-thiazole-4-carboxylate",0,Bioluminescent Sensor Reveals that Carboxylesterase 1A is a Novel Endoplasmic Reticulum-Derived Serologic Indicator for Hepatocyte Injury,TRAIN,none,32,recombinant,bioluminescence,0,1,0,CCOC(=O)[C@@H](CS1)N=C1c(n2)sc(c23)cc(cc3)N(C)C,0,3.14,-7.04048729,14.03,-5.84719419,3.624,1.415,2.487,False,1.232611,1.3560236318,-1.388989,3.776659,-0.471438,0.587125,-0.49192,1.079045,22,14,24,15,628,1,3,462,219,116,4886,2,32,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,14,4851,137,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,38,0,21,0,0,0,0,2,0,20,0,0,0,0,0,0,0,0,0,0,3,13,7,16,75,82,1139,15.47897007,6.37072064,3.19715213,50.51733993,179.71350262,26.68147659,46.03136659,9.01496204,9.36766677,5.09459787,7.99977638,0,0,0.71317591,0.44082161,0.28435187,0.17918643,0.11232944,0.06963782,9.95454545,0.65142008,0.36829931,0.20935091,0.12199452,0.0727985,0.0412577,103.54545455,2.28053913,2.03413834,2.28024067,1.54180066,1.55626314,0,1.51035095,10.5797187,15.68986997,9.66796347,8.06338919,6.51510746,4.8746476,33.04839299,1.59504132,65.32208819,290.88888889,0.47808164,11141.33333333,75.096559,4385,6.2037037,1.10489794,4.48237246,44.11366188,0,0,0,0,0,0,0,0,334.4206888,1.91573598,4.74879838,19.14876033,5.74757619,4.93073593,0.20833333,0.01076446,0.08496732,0.04231771,0.04683908,0.02474537,0.02020202,0.01766957,0.00966917,0.0125736,75.14814862,19.36465165,0.63636364,2.04329209,1.88571429,15.72037011,0.66666667,9.01496204,15.22647464,0,0,9.08077751,0,25.03867013,8.23624965,0,42.26868952,0,61.28581603,100.975294,63.29375528,0.85714286,47.5,864.31034483,2.75444185,47.86671662,1.5,0.14285714,1.14285714,7452.55555556,3.63390574,283.33333333,16.39697675,11.44209113,10.86105582,9.61192943,8.27518877,6.44086822,4.97673374,40.36711816,12.00296645,5,0.0861157,2.88888889,1.35416667,1.35833333,0.59388889,0.44444444,0.30038265,0.15470679,0.16345679,0.0003858,14.33124175,8.83918349,7.11793086,5.48975333,4.22231317,2.88803918,334.4206888,769.44642857,852.28925283,769.57493173,1170.43640038,1144.82115602,21.72182948,0.58311688,0.34027259,0.17561511,0.09230383,3.42534575,170.95857289,335.076218784,22,255.12,54.79,2.7874,136.9401181752,306.0376422039,20,228.6,68.62,0.9742,123.8909224691,46.041864812,3,42.352,20.23,-0.0014,19.8984268944,6.6469428085,5.3976199471,6.6666666667,3.391992091,-695.8571428571,20,14,22,15,452,1,3,363,171,108,3692,2,29,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,14,3655,128,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,38,0,21,0,0,0,0,2,0,20,0,0,0,0,0,0,0,0,0,0,3,11,6,16,62,54,846,13.41341176,5.08040418,2.5477014,49.6454488,139.00364978,26.68147659,45.8237757,0,9.36766677,5.09459787,7.99977638,0,0,0.71378282,0.43371427,0.28581317,0.17755818,0.10949512,0.06919621,8.55,0.63120675,0.35651825,0.20890369,0.12388469,0.0737752,0.0409249,84.6,2.41875382,2.11697567,2.41858585,1.72790678,1.71321583,0,1.547869,9.5417139,14.2756564,9.14602138,7.45744344,5.91273665,4.56694981,30.70435003,1.45,51.4205627,285.88888889,0.51717801,9802,66.3469697,2954,6.4537037,1.06955476,3.40727766,38.36188354,0,17.1500058,0,0,0,0,0,0,266.4663861,2.78842116,3.81615949,14.92,5.1615991,4.45263158,0.22727273,0.01652893,0.08333333,0.04238506,0.05433333,0.02569444,0.02046784,0.0214559,0.01028807,0.01541838,68.58922179,20.89219293,0.7,2.04767251,1.875,14.33407575,0.66666667,32.82100915,15.22647464,0,0,0,0,9.36766677,8.23624965,0,42.26868952,0,50.67476116,76.5493823,48.47215872,0.83333333,43.5,621.13103448,2.54643934,43.4047619,1.5,0.14285714,1.14285714,6102.22222222,3.12796495,269.33333333,14.98276318,10.40408633,10.33911374,9.00598368,7.69722573,6.11968743,4.97673374,36.76988325,11.12193447,5,0.0661157,2.66666667,1.22916667,1.35833333,0.51388889,0.38888889,0.30038265,0.12345679,0.13876543,0.0007716,12.62413497,7.84340157,6.68491816,5.20315687,3.98386091,2.70104313,283.6163919,552.23214286,624.09576065,552.28782585,789.80315017,786.9318882,19.78843267,0.59809524,0.34253896,0.16889488,0.09189582,3.21816551,152.2299423,3,0,2,0,2,0,0,6,5,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,16,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2,1,4,2.96103896,1.96103896,0,18.02189693,40.70985284,15.87252925,5.01084028,0,0,0,0,0,0,0.90236893,0.70710678,0.70710678,0,0,0,1.66666667,0.71810679,0.51166727,0.31622777,0,0,0,2.66666667,1.82336922,1.82208699,1.82275136,1.09273991,1.17071517,5,1.63299316,1.41421356,2.70710678,0.70710678,0,0,0,0.75195233,0.44444444,-1.40873007,30,0.25,22,2.5,5,1,1.53500182,1.93557092,1.25527251,0.91829583,0,0,0,0,0,0,0,79.6151193,1.25,1.56944444,0.44444444,1.41421356,1.33333333,0.25,0,0,0,0,0,0,0,0,0,9.19238816,3.13888889,0,1.25992105,1.2,0.69314718,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,10.61105488,31.83675376,16.28394114,1,7,4,0.91829583,2.33333333,0,0,0,52,1.33333333,12,2.70710678,1.41421356,0.70710678,0,0,0,0,2.25,1.17741002,0.5,0,0,0,0,0,0,0,0,0,0.70710678,2.15432038,1.02333455,0.31622777,0,0,0,79.6151193,3.625,3.6272578,3.62608754,5.79177057,5.42965895,1.65499437,0.33333333,0,0,0,1.15470054,3.46410162,5,0,0,0,0,0,14,3,22,2,14,3,1,0,0,3,0,0,0,-4.123,0,76.491,358.608,0,0.0237711309,118.359,61.963,100,1864.406,2639.827,-0.212,-5.273,0.016,-2.224,10.13,3.321,15.147,7.843,-4.925,36.21,632.83,0,0,79.373,6,0,0,0,0.8036727,1078.455,0,-8.47,2.777,0,0,-6.279,1.208,1.184,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,3
153,M315,"butyl (4S)-2-[6-(dimethylamino)-1,3-benzothiazol-2- yl]-4,5-dihydro-1,3-thiazole-4-carboxylate",0,Bioluminescent Sensor Reveals that Carboxylesterase 1A is a Novel Endoplasmic Reticulum-Derived Serologic Indicator for Hepatocyte Injury,TRAIN,none,15,recombinant,bioluminescence,0,1,0,CCCCOC(=O)[C@@H](CS1)N=C1c(n2)sc(c23)cc(cc3)N(C)C,0,3.16,-7.31540728,5.2,-5.63777542,3.637,1.428,2.54,False,1.234495,1.3507311909,-1.045331,3.522408,-0.495671,0.592337,-0.492785,1.085122,24,14,26,15,832,1,3,575,273,124,6464,2,34,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,14,6415,145,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,38,0,21,0,0,0,0,2,0,20,0,0,0,0,0,0,0,0,0,0,3,15,8,16,92,110,1520,17.40883335,7.64639087,3.99351129,62.18732481,212.28138489,26.68147659,46.03136659,9.01496204,9.36766677,5.09459787,7.99977638,0,0,0.71267015,0.4453738,0.2881964,0.18260408,0.11293464,0.07092631,11.375,0.65606064,0.37843013,0.21908148,0.12649721,0.07328588,0.04113922,126.66666667,2.09990741,1.9085468,2.09956812,1.39902113,1.42733032,0,1.45268823,11.5797187,17.10408353,10.37507025,8.58239159,6.7760785,5.17762047,39.98430369,1.90625,83.11547685,298.88888889,0.4450222,13406,83.48501221,6533,6.2037037,1.1352904,5.54644768,50.20124308,0,0,0,0,0,0,0,0,378.65855595,1.88707857,5.02361697,24.36111111,6.4678693,5.50724638,0.19230769,0.00884298,0.08024691,0.03982843,0.04639785,0.0240535,0.01709402,0.01624757,0.0097872,0.01021605,81.14814862,20.79545115,0.58333333,2.0396489,1.89473684,17.10666448,0.66666667,9.01496204,15.22647464,0,0,9.08077751,0,25.03867013,8.23624965,0,42.26868952,16.44604732,56.5097536,133.54317627,63.29375528,0.875,51.5,1195.48965517,2.97957396,52.01287046,1.5,0.14285714,1.14285714,9383.22222222,4.33515717,291.33333333,17.81119031,12.44209113,11.56816261,10.13093183,8.53615981,6.74384109,4.97673374,43.7537783,12.86311136,5,0.1061157,2.88888889,1.35416667,1.43833333,0.64944444,0.44444444,0.34119898,0.18595679,0.16345679,0.0001929,15.74545531,9.83918349,7.88693326,5.94536879,4.39715285,3.00316303,378.65855595,1074.66071429,1168.48274502,1074.86203761,1639.06965059,1590.71042385,23.71949105,0.57619048,0.33003823,0.16626465,0.08982099,3.66064919,188.49323653,363.107518912,24,280.992,54.79,3.5676,149.670002404,306.0376422039,20,228.376,68.62,0.9742,123.8909224691,74.07316494,5,68.368,20.23,0.7788,32.6283111232,4.1315588777,3.3403931664,4,3.391992091,1.2508988187,20,14,22,15,452,1,3,363,171,108,3692,2,29,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,14,3655,128,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,38,0,21,0,0,0,0,2,0,20,0,0,0,0,0,0,0,0,0,0,3,11,6,16,62,54,846,13.41341176,5.08040418,2.5477014,49.6454488,139.00364978,26.68147659,45.8237757,0,9.36766677,5.09459787,7.99977638,0,0,0.71378282,0.43371427,0.28581317,0.17755818,0.10949512,0.06919621,8.55,0.63120675,0.35651825,0.20890369,0.12388469,0.0737752,0.0409249,84.6,2.41875382,2.11697567,2.41858585,1.72790678,1.71321583,0,1.547869,9.5417139,14.2756564,9.14602138,7.45744344,5.91273665,4.56694981,30.70435003,1.45,51.4205627,285.88888889,0.51717801,9802,66.3469697,2954,6.4537037,1.06955476,3.40727766,38.36188354,0,17.1500058,0,0,0,0,0,0,266.4663861,2.78842116,3.81615949,14.92,5.1615991,4.45263158,0.22727273,0.01652893,0.08333333,0.04238506,0.05433333,0.02569444,0.02046784,0.0214559,0.01028807,0.01541838,68.58922179,20.89219293,0.7,2.04767251,1.875,14.33407575,0.66666667,32.82100915,15.22647464,0,0,0,0,9.36766677,8.23624965,0,42.26868952,0,50.67476116,76.5493823,48.47215872,0.83333333,43.5,621.13103448,2.54643934,43.4047619,1.5,0.14285714,1.14285714,6102.22222222,3.12796495,269.33333333,14.98276318,10.40408633,10.33911374,9.00598368,7.69722573,6.11968743,4.97673374,36.76988325,11.12193447,5,0.0661157,2.66666667,1.22916667,1.35833333,0.51388889,0.38888889,0.30038265,0.12345679,0.13876543,0.0007716,12.62413497,7.84340157,6.68491816,5.20315687,3.98386091,2.70104313,283.6163919,552.23214286,624.09576065,552.28782585,789.80315017,786.9318882,19.78843267,0.59809524,0.34253896,0.16889488,0.09189582,3.21816551,152.2299423,5,0,4,0,10,0,0,24,16,14,44,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,74,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,6,4,20,4.96103896,3.96103896,3.96103896,29.69188181,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.82426407,0.60355339,0.45118446,0.35355339,0.35355339,0,3.2,0.71370679,0.50583364,0.3590534,0.25583364,0.15811388,0,8,2.28340021,2.28281608,2.2831188,1.83867112,1.89990569,13,2.19060969,2.41421356,4.12132034,1.35355339,0.70710678,0.35355339,0,4.08990346,0.64,-3.87640052,38,0.26157407,108,6.41666667,35,1,1.51750091,3.93017372,4.46834733,0.97095059,0,0,0,0,0,0,0,123.85298645,1.15625,2.06625,1.6,2.23606798,2,0.125,0,0.07407407,0.0625,0,0,0,0,0,0,15.19238816,4.23611111,0,1.51571657,1.42857143,2.07944154,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,16.44604732,5.83499244,64.40463603,16.28394114,1,11,20,1.52192809,5.43333333,0,0,0,138,2.09442719,20,4.12132034,2.41421356,1.35355339,0.70710678,0.35355339,0,0,5.03472222,2.52113222,0.5,0,0.22222222,0.125,0,0,0,0,0,0,0.35355339,3.56853394,2.02333455,1.07716019,0.51166727,0.15811388,0,123.85298645,19.125,19.1302682,19.1275376,24.180798,23.33587089,4.5931603,0.43333333,0.2,0.06666667,0,1.50918755,10.69007847,5,0,0,0,0,0,14,3,24,2,14,5,1,0,0,3,0,1,0,-4.719,0,73.437,433.764,0,0.0028571706,120.37,61.153,100,1992.949,3046.386,-0.359,-5.861,0.295,-1.969,11.471,4.182,15.997,7.589,-6.136,39.953,712.586,0,0,85.015,6,0,0,0,0.7679215,1203.604,0,-8.438,2.8,0,0,-6.734,1.242,1.209,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,3
154,M316,"benzyl (4S)-2-[6-(dimethylamino)-1,3-benzothiazol-2- yl]-4,5-dihydro-1,3-thiazole-4-carboxylate",0,Bioluminescent Sensor Reveals that Carboxylesterase 1A is a Novel Endoplasmic Reticulum-Derived Serologic Indicator for Hepatocyte Injury,TRAIN,none,4,recombinant,bioluminescence,0,1,0,c1ccccc1COC(=O)[C@@H](CS2)N=C2c(n3)sc(c34)cc(cc4)N(C)C,0,3.32,-8.24504185,9.39,-6.52052879,3.652,1.443,2.601,False,1.232524,1.3538987665,-1.389513,3.776178,-0.475772,0.590065,-0.48863,1.078695,27,20,30,21,1148,1,4,725,332,144,9998,3,39,21,9,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,1,20,9406,169,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,38,0,21,0,0,0,0,2,0,20,0,0,0,0,0,0,0,0,0,0,3,16,8,22,116,113,2140,18.18168953,7.81375528,4.05918069,39.64490619,194.38296616,71.15060425,46.03136659,9.01496204,13.29572036,5.09459787,7.99977638,0,0,0.6963983,0.43657856,0.28477796,0.18317043,0.11477392,0.07365233,12.2962963,0.61918493,0.34654379,0.20140933,0.11685593,0.06869647,0.03833443,158.51851852,1.73029219,1.60133226,1.72995715,1.13225282,1.16751327,0,1.2123375,13.09735679,18.80275414,11.96067445,10.07437388,8.03417443,6.33410052,40.24270826,2.08504801,152.35035374,350.88888889,0.41346663,22190.33333333,99.18492341,10104,7.7037037,1.03963137,5.26175083,59.1467483,0,0,0,0,0,0,0,0,386.61489985,1.94689055,5.32211612,29.05898491,7.1746626,6.0968661,0.18333333,0.00766464,0.07407407,0.03311966,0.04439542,0.02565412,0.01520445,0.01299131,0.00972216,0.00730747,90.25397716,21.59261067,0.74074074,2.11972394,2,20.28471831,0.75,9.01496204,15.22647464,0,0,9.08077751,0,25.03867013,8.23624965,0,42.26868952,44.46912766,54.60281475,76.5493823,102.12775167,1,57.5,1664.75862069,3.08749676,60.51626266,1.33333333,0.1,1.1,14176.22222222,5.16012258,349.33333333,19.50986092,13.95972922,13.1537668,11.62291412,9.79425574,7.90032114,6.76849321,50.7755204,11.86892433,5.5,0.13029895,3.11111111,1.29166667,1.50944444,0.79527778,0.47133787,0.35076531,0.23333176,0.15345679,3.938E-05,16.7179931,10.3963137,8.45919185,6.42707588,4.80875267,3.2967613,386.61489985,1508.98214286,1619.2729833,1509.29269643,2318.5195259,2236.04432559,26.40612058,0.58500882,0.33661728,0.17095671,0.09234873,4.02810714,226.7533581,397.091868848,27,306.592,54.79,3.9677,165.6322702669,306.0376422039,20,228.768,68.62,0.9742,123.8909224691,108.057514876,8,93.52,20.23,1.1789,48.5905789861,2.8321736119,2.4461933276,2.5,3.391992091,0.8263635593,20,14,22,15,452,1,3,363,171,108,3692,2,29,17,8,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,1,14,3655,128,0,0,0,0,0,0,0,0,0,0,0,0,0,0,15,38,0,21,0,0,0,0,2,0,20,0,0,0,0,0,0,0,0,0,0,3,11,6,16,62,54,846,13.41341176,5.08040418,2.5477014,49.6454488,139.00364978,26.68147659,45.8237757,0,9.36766677,5.09459787,7.99977638,0,0,0.71378282,0.43371427,0.28581317,0.17755818,0.10949512,0.06919621,8.55,0.63120675,0.35651825,0.20890369,0.12388469,0.0737752,0.0409249,84.6,2.41875382,2.11697567,2.41858585,1.72790678,1.71321583,0,1.547869,9.5417139,14.2756564,9.14602138,7.45744344,5.91273665,4.56694981,30.70435003,1.45,51.4205627,285.88888889,0.51717801,9802,66.3469697,2954,6.4537037,1.06955476,3.40727766,38.36188354,0,17.1500058,0,0,0,0,0,0,266.4663861,2.78842116,3.81615949,14.92,5.1615991,4.45263158,0.22727273,0.01652893,0.08333333,0.04238506,0.05433333,0.02569444,0.02046784,0.0214559,0.01028807,0.01541838,68.58922179,20.89219293,0.7,2.04767251,1.875,14.33407575,0.66666667,32.82100915,15.22647464,0,0,0,0,9.36766677,8.23624965,0,42.26868952,0,50.67476116,76.5493823,48.47215872,0.83333333,43.5,621.13103448,2.54643934,43.4047619,1.5,0.14285714,1.14285714,6102.22222222,3.12796495,269.33333333,14.98276318,10.40408633,10.33911374,9.00598368,7.69722573,6.11968743,4.97673374,36.76988325,11.12193447,5,0.0661157,2.66666667,1.22916667,1.35833333,0.51388889,0.38888889,0.30038265,0.12345679,0.13876543,0.0007716,12.62413497,7.84340157,6.68491816,5.20315687,3.98386091,2.70104313,283.6163919,552.23214286,624.09576065,552.28782585,789.80315017,786.9318882,19.78843267,0.59809524,0.34253896,0.16889488,0.09189582,3.21816551,152.2299423,8,6,8,6,32,0,1,60,31,34,234,1,7,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,280,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,12,10,64,5.32105869,2.47959596,1.33190151,7.1494632,55.37931638,60.34165691,5.01084028,0,3.92805359,0,0,0,0,0.72749887,0.49148146,0.32358713,0.23020951,0.1595388,0.11051717,3.875,0.56763397,0.32255809,0.18263472,0.10253988,0.05834198,0.03318756,16,2.9068844,2.90642018,2.90666077,2.5271358,2.58281266,0,2.12501626,3.93185165,5.81999096,2.91228414,2.30209514,1.59538796,1.10517172,6.26106798,0.65625,0,90,0.3140388,697,15.78333333,122,2.5,0.96767428,1.64925945,9.58149245,0,0,0,0,0,0,0,0,131.80933036,1.36027778,2.53759259,2,2.53546276,2.28571429,0.125,0,0.04938272,0.02678571,0.05037037,0.0625,0,0,0,0,24.2982167,5.07518519,0.75,1.92935726,1.84615385,5.25749537,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,44.46912766,3.92805359,0,62.52877958,0.66666667,17,48.16666667,1.56127812,12.53333333,1,0,1,514,1.48102655,78,5.81999096,3.93185165,2.91228414,2.30209514,1.59538796,1.10517172,1.79175947,11.25527778,2.69673847,1,0,0.44444444,0.1875,0.15111111,0.0625,0,0,0,0,0.07216878,4.54107172,2.58046476,1.64371244,1.02539885,0.58341983,0.33187557,131.80933036,47.375,47.3847838,47.37971268,56.76433915,55.19518879,7.80444868,0.525,0.30119048,0.14525104,0.06779072,1.98858286,32.45530008,5,0,0,0,0,0,20,4,27,2,20,4,1,0,0,1,0,1,0,-5.801,0,77.101,257.742,0,0.006567418,305.368,60.659,100,1839.734,2458.031,-0.329,-6.475,0.47,-1.481,13.125,4.633,18.129,9.095,-6.301,44.19,715.068,0,0,74.857,6,0,0,0,0.7844947,1249.277,0,-9.088,2.829,0,0,-8.022,1.247,1.232,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,3
155,M317,"4-{[(4Z)-1,2-dimethyl-5-oxo-4,5-dihydro-1H- imidazol-4-ylidene]methyl}-2,6-difluorophenyl naphthalene-2-carboxylate (Cp7)",1,Rational design of a novel aptamer-based biosensor for a target enzyme via modification of GFP-like fluorogens: Carboxylesterase 2A as a case study,TRAIN,none,6,recombinant,LC-UV,0,1,0,c1cccc(c12)ccc(c2)C(=O)Oc(c(F)c3)c(F)cc3/C=C4/C(=O)N(C)C(=N4)C,0,5.93,-10.2463169,14.93,-8.47935295,3.622,1.443,2.744,False,1.2359920914,1.3702919178,-1.687059,3.687815,-0.592882,0.594478,-0.465744,1.060222,30,21,33,22,1484,0,4,808,372,162,12572,3,50,24,12,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,1,21,11872,193,0,0,0,0,0,0,0,4,0,0,0,0,26,0,2,39,0,0,0,0,30,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,132,120,2722,19.63289623,7.62687914,3.79244879,22.18518224,127.0425739,94.03285319,56.51054567,8.48964246,20.59518797,17.19202216,0,0,33.94080183,0.71378282,0.43422447,0.28069976,0.18253239,0.11551742,0.07414404,12.4,0.53828679,0.27525869,0.14203934,0.07492725,0.03822282,0.0204176,181.46666667,1.73478794,1.7329392,1.73588911,1.17851569,1.25338688,0,1.27319329,14.3294076,21.4134846,13.47358857,11.68207275,9.35691106,7.26611616,76.6363611,2.13333333,173.84218178,524,0.49840354,39790,117.83389666,13031,13,0.82577607,4.99125756,67.50905599,0,0,0,0,0,0,0,0,379.98880941,2.72639702,6.48681378,31.43111111,7.32496911,6.25747126,0.21212121,0.00837595,0.08796296,0.05652778,0.04695122,0.03045584,0.01794058,0.01892893,0.01197641,0.00716265,90.70995026,51.92195953,0.7,2.04767251,1.875,21.50111363,0.75,0,5.09459787,17.19202216,0,16.73432377,0,39.83164917,42.15107758,-0.16113606,0,44.46912766,63.83731087,64.21487071,86.62496568,1,67,2099.91428571,3.07376665,69.82306697,1.33333333,0.0952381,1.0952381,21404,5.10984239,501,21.4134846,14.3294076,13.47358857,11.68207275,9.35691106,7.26611616,6.95654544,57.95746059,17.47030763,7,0.18427099,4.22222222,2.82638889,1.925,1.18777778,0.69968254,0.68144133,0.35929233,0.17906636,2.143E-05,16.1486037,9.08353679,6.81788844,4.79534375,3.09604842,2.00092431,379.98880941,1995.68452381,1998.00188926,1994.13035906,2948.42600754,2764.98181934,28.5726654,0.59845238,0.35979702,0.18501546,0.09640623,4.10423292,268.32253874,406.112898812,30,313.928,58.97,4.5685,170.4521388639,171.0451530439,13,140.344,40.13,1.2033,75.4337656179,252.071034,18,188.976,52.9,1.9017,101.8676044343,0.6785593344,0.742655152,0.7222222222,0.7586011342,0.6327496451,13,10,14,11,112,0,2,148,71,66,1004,1,18,10,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,1,10,1048,76,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,12,28,20,238,7.81157982,2.90766572,1.38525812,17.1500058,54.73352534,62.25677872,23.98254141,0,9.0185072,0,0,0,0,0.7122422,0.44791835,0.29588239,0.18846053,0.12121273,0.07918945,5.46153846,0.5275345,0.28383089,0.14996775,0.08271533,0.04538938,0.02458749,36.61538462,2.73668009,2.73636802,2.73652976,2.47186552,2.51191106,0,1.90895982,6.27085695,9.25914855,5.62176548,4.52305277,3.51516908,2.93000977,16.63635942,0.95857988,10.59335864,199,0.43552053,3488,35.21904762,580,5.25,0.85149266,1.74718945,20.23270054,0,17.1500058,0,0,0,0,0,0,149.99135267,2.80022865,3.53350293,5.89349112,3.43809727,3.05128205,0.17857143,0,0.08187135,0.03125,0.05962963,0.03993056,0.0164898,0.02777778,0,0,38.77984223,14.13401172,0.76923077,2.03657128,1.90243902,9.24647942,0.5,32.82100915,0,0,0,0,0,0,0,0,0,53.36295319,17.91233273,0,63.0450634,0.75,28,164.57142857,1.98777337,25.37619048,2,0.2,1.2,2041,1.76225697,188,9.25914855,6.27085695,5.62176548,4.52305277,3.51516908,2.93000977,3.55534806,21.99970522,5.49625556,2.5,0,1.55555556,0.5625,0.71555556,0.31944444,0.08244898,0.05555556,0,0,0.00982093,6.85794847,3.97363243,2.8493873,1.98516787,1.31629191,0.90973697,167.14135846,166.41666667,166.44225506,166.42899213,190.97339983,186.86946813,12.93298264,0.57802198,0.33155863,0.16789439,0.09625511,2.51822439,78.60029679,18,11,19,11,324,0,2,267,131,94,2444,2,28,14,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,2548,111,0,0,0,0,0,0,0,4,0,0,0,0,26,0,2,20,0,0,0,0,20,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,11,50,38,612,12.40615679,4.31918885,2.18575676,22.18518224,72.30904855,31.77607447,52.67846333,0,11.57668077,17.19202216,0,0,33.94080183,0.74706829,0.44193445,0.28850414,0.19406872,0.11723249,0.0741873,7.27777778,0.54099271,0.26996774,0.13878292,0.07316745,0.03657752,0.01975547,68,2.5846622,2.58016062,2.5893952,1.90937533,2.03291228,0,1.90591169,8.39675461,13.44722928,8.07811602,6.98647394,4.9237646,3.3384284,48.93476492,1.05555556,22.90815711,350,0.58951762,10340,56.60674603,1892,9,0.80990321,2.97691856,32.86037547,0,0,0,0,0,0,0,0,241.65827335,2.74874811,5.11407029,10.44444444,4.55324348,4,0.26315789,0,0.1031746,0.08085317,0.0447076,0.03473958,0.02444711,0.02494331,0.01349434,0,54.29753574,37.63957368,0.61111111,1.900857,1.6875,11.56148703,1,15.34720967,10.49312985,11.79349018,5.01084028,8.21519483,0,15.67100335,42.15107758,-0.16113606,0,0,40.39755764,60.84846569,31.89144033,0.8,42,487.8,2.22439445,37.60634921,1,0,1,5418,3.14796997,309,13.44722928,8.39675461,8.07811602,6.98647394,4.9237646,3.3384284,3.40119738,31.88227214,12.08674101,5,0,2.88888889,2.26388889,0.84944444,0.55583333,0.41560091,0.37414966,0.12144904,0,0.00308642,9.73786883,5.12938701,3.88592173,2.63402816,1.536256,0.88899599,241.65827335,451.18452381,452.14569278,450.10566306,646.10514319,599.68469492,17.79203578,0.60846561,0.36696852,0.16787359,0.07838786,2.8846813,126.17289462,5,0,0,0,0,0,21,1,30,0,21,4,1,0,0,3,0,1,0,-5.715,0,92.859,172.058,0,0.0166960626,377.957,76.059,100,1304.125,1734.283,-0.513,-6.931,0.189,-1.515,12.701,4.099,19.04,10.693,-5.871,44.703,719.568,0,76.693,76.693,7,0,0,0,0.777713,1244.769,0,-5.475,2.836,1,0,-6.068,1.255,1.257,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,1
156,M318,"4-{[(4Z)-1,2-dimethyl-5-oxo-4,5-dihydro-1H- imidazol-4-ylidene]methyl}-2,6-difluorophenyl [1,1'-biphenyl]-4-carboxylate",0,Rational design of a novel aptamer-based biosensor for a target enzyme via modification of GFP-like fluorogens: Carboxylesterase 2A as a case study,TRAIN,none,166.67,recombinant,LC-UV,0,1,0,c1ccccc1-c(cc2)ccc2C(=O)Oc(c(F)c3)c(F)cc3/C=C4/C(=O)N(C)C(=N4)C,0,6.82,-9.95629692,11.72,-7.01037931,3.589,1.438,2.739,False,1.2359364102,1.3702878274,-1.674282,3.777046,-0.584375,0.592142,-0.469566,1.061708,32,23,35,23,1850,0,4,962,445,170,15600,4,52,24,12,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,14756,201,0,0,0,0,0,0,0,4,0,0,0,0,26,0,2,39,0,0,0,0,30,0,20,0,0,0,0,0,0,0,0,0,0,0,0,0,18,9,23,155,154,3405,21.30282111,8.66521529,4.42066157,22.18518224,142.68072399,111.82050425,56.51054567,8.48964246,20.59518797,17.19202216,0,0,33.94080183,0.71336557,0.43798307,0.2833758,0.18537609,0.11855374,0.07585208,13.90625,0.54072826,0.27857724,0.14398669,0.07633183,0.03913561,0.0209538,212.8125,1.67877855,1.67718419,1.6796744,1.16963015,1.23910446,0,1.22355944,15.3294076,22.82769817,14.16878997,12.23482218,9.7214065,7.3576522,83.0578424,2.40625,204.39249372,542,0.47747105,48203,126.90318995,17962,13.5,0.83573172,5.76854785,74.19912212,0,0,0,0,0,0,0,0,413.41461057,2.73091875,6.51928777,39.27734375,8.09706737,6.86491935,0.2,0.00721967,0.08888889,0.05675748,0.03506313,0.03092593,0.02194348,0.01564831,0.01156489,0.00945928,96.70995026,52.1042803,0.71875,2.04465997,1.88235294,22.88740799,1,0,5.09459787,17.19202216,0,16.73432377,0,39.83164917,42.15107758,-0.16113606,0,62.25677872,63.83731087,64.21487071,102.26311578,1,71,2625.93333333,3.1678378,73.99686221,1,0,1,26258,5.61870667,519,22.82769817,15.3294076,14.16878997,12.23482218,9.7214065,7.3576522,6.98471632,61.35826461,18.40034497,7,0.20937047,4.44444444,2.95138889,1.54277778,1.29888889,0.89968254,0.59463577,0.34694665,0.24594136,1.072E-05,17.30330424,9.75020346,7.1993343,5.03790072,3.20912018,2.03251897,413.41461057,2477.01785714,2479.55924841,2475.38350836,3554.13679998,3348.17719878,30.44400127,0.59334077,0.35494984,0.1811626,0.09256692,4.32552658,286.93049336,432.128548876,32,337.928,58.97,5.0823,182.8275685382,197.0608031079,15,164.848,40.13,1.7171,87.8091952922,252.071034,18,188.976,52.9,1.9017,101.8676044343,0.7817669487,0.8723224113,0.8333333333,0.7586011342,0.9029289583,15,12,16,12,206,0,2,218,105,74,1632,2,20,10,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,12,1670,84,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,12,38,31,388,9.47606754,3.97214272,2.05097054,17.1500058,70.37167544,80.04442978,23.98254141,0,9.0185072,0,0,0,0,0.71155747,0.45442856,0.30080795,0.19522316,0.12962074,0.08294578,7,0.5341766,0.29001869,0.1538492,0.08568172,0.04764546,0.0260848,51.73333333,2.56544365,2.56523245,2.56534191,2.38099156,2.40955223,0,1.76698584,7.27085695,10.67336211,6.31696688,5.0758022,3.88862234,2.98604811,20.31638492,1.2,15.97637245,217,0.40378148,5400,42.29722222,1148,5.75,0.87005608,2.50935284,25.57517753,0,17.1500058,0,0,0,0,0,0,183.41715383,2.81054474,3.5376244,9.28,4.26279586,3.6952381,0.15625,0,0.08465608,0.034375,0.02222222,0.03409091,0.03020408,0.015625,0.01073318,0.015625,44.77984223,14.15049761,0.8,2.03165673,1.91489362,10.63277378,1,32.82100915,0,0,0,0,0,0,0,0,0,80.04442978,9.0185072,0,78.68321349,0.8,32,285,2.32192809,29.38095238,1,0,1,3141,2.59742861,206,10.67336211,7.27085695,6.31696688,5.0758022,3.88862234,2.98604811,3.58351894,25.31761795,6.32538268,2.5,0,1.77777778,0.6875,0.33333333,0.375,0.24163265,0.109375,0.05366591,0.03125,0.00491046,8.012649,4.6402991,3.23083315,2.22772484,1.42936366,0.93905267,200.56715963,268,268.030104,268.01450054,296.89027431,292.06211937,15.28345124,0.56984127,0.32455825,0.16038417,0.08454028,2.77937896,93.15489508,18,11,19,11,324,0,2,267,131,94,2444,2,28,14,8,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,11,2548,111,0,0,0,0,0,0,0,4,0,0,0,0,26,0,2,20,0,0,0,0,20,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,11,50,38,612,12.40615679,4.31918885,2.18575676,22.18518224,72.30904855,31.77607447,52.67846333,0,11.57668077,17.19202216,0,0,33.94080183,0.74706829,0.44193445,0.28850414,0.19406872,0.11723249,0.0741873,7.27777778,0.54099271,0.26996774,0.13878292,0.07316745,0.03657752,0.01975547,68,2.5846622,2.58016062,2.5893952,1.90937533,2.03291228,0,1.90591169,8.39675461,13.44722928,8.07811602,6.98647394,4.9237646,3.3384284,48.93476492,1.05555556,22.90815711,350,0.58951762,10340,56.60674603,1892,9,0.80990321,2.97691856,32.86037547,0,0,0,0,0,0,0,0,241.65827335,2.74874811,5.11407029,10.44444444,4.55324348,4,0.26315789,0,0.1031746,0.08085317,0.0447076,0.03473958,0.02444711,0.02494331,0.01349434,0,54.29753574,37.63957368,0.61111111,1.900857,1.6875,11.56148703,1,15.34720967,10.49312985,11.79349018,5.01084028,8.21519483,0,15.67100335,42.15107758,-0.16113606,0,0,40.39755764,60.84846569,31.89144033,0.8,42,487.8,2.22439445,37.60634921,1,0,1,5418,3.14796997,309,13.44722928,8.39675461,8.07811602,6.98647394,4.9237646,3.3384284,3.40119738,31.88227214,12.08674101,5,0,2.88888889,2.26388889,0.84944444,0.55583333,0.41560091,0.37414966,0.12144904,0,0.00308642,9.73786883,5.12938701,3.88592173,2.63402816,1.536256,0.88899599,241.65827335,451.18452381,452.14569278,450.10566306,646.10514319,599.68469492,17.79203578,0.60846561,0.36696852,0.16787359,0.07838786,2.8846813,126.17289462,5,0,0,0,0,0,23,1,32,0,23,5,1,1,0,1,0,1,0,-6.388,0,92.859,172.058,0,0.0058127555,426.185,76.059,100,1304.125,1734.283,-0.611,-7.386,0.41,-1.25,13.988,4.747,20.178,10.916,-6.622,48.149,767.795,0,76.693,76.693,7,0,0,0,0.7638339,1335.421,0,-3.798,2.824,3,0,-5.404,1.252,1.253,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,2
157,13320629,"4-[(2,5-dioxo-4,4-diphenylimidazolidin-1- yl)methoxy]-4-oxobutanoic acid (3a)",0,"Design, synthesis and biological evaluation of water-soluble phenytoin prodrugs considering the substrate recognition ability of human carboxylesterase 1",EXT_A,some,7.2,HLM:HIM,LC-UV,0,1,0,[O-]C(=O)CCC(=O)OCN(C(=O)N1)C(=O)C1(c2ccccc2)c3ccccc3,0,5.8833553352,-9.49402332,11.3600801934,-6.46908426,2.419,1.363,2.539,False,1.2336411229,1.3617100315,0.987648,2.860273,-0.646063,0.606451,-0.560358,1.166809,28,17,30,17,1332,0,3,608,290,144,8499,3,46,19,9,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,8494,171,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,57,0,0,0,0,0,0,84,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,17,98,127,2038,19.28575698,8.03865922,3.80999794,36.93252636,136.98596158,91.5706311,96.42760226,9.01496204,7.85610718,0,0,0,0,0.71957334,0.44824105,0.2873785,0.17292168,0.10714696,0.07030295,10.35714286,0.5282688,0.28517785,0.14673431,0.0773162,0.03948525,0.02106252,145.57142857,2.04919171,2.0470038,2.04864646,1.3570979,1.44741958,0,1.69749159,13.44723142,20.1480536,12.06989705,9.85653591,8.25031604,6.8193862,82.48043333,1.57142857,103.42505691,471,0.47615672,31076,108.97208625,8235,12.25,0.85553354,5.53684386,60.24564057,0,17.1500058,0,0,0,0,0,0,361.63778474,3.05637583,6.26458913,28.08163265,6.17898812,5.39153439,0.2,0.00825171,0.0952381,0.06491546,0.0383912,0.02278889,0.01334439,0.01497459,0.01249685,0.00575553,85.39674648,49.75269835,0.60714286,2.00469601,1.85635359,19.47378809,1,32.82100915,15.80921078,-3.11568159,8.7768434,19.02416519,0,56.02797211,5.74805738,0,-0.16113606,88.93825531,13.42972077,47.01468248,94.47469163,0.85714286,63,1725.86666667,2.75079032,64.65535021,1,0,1,16456,4.13713362,426,20.1480536,13.44723142,12.06989705,9.85653591,8.25031604,6.8193862,5.19295685,53.37716543,15.22550451,6,0.13202734,4,2.98611111,1.84277778,1.13944444,0.54712018,0.41928855,0.31242126,0.13813272,5.906E-05,14.79152637,8.55533535,6.16284105,4.4070234,3.04036443,2.0430649,378.78779054,1675.32142857,1677.03457393,1675.76926341,2556.08778055,2392.84591961,26.40165101,0.57621367,0.33603439,0.1891519,0.11126273,3.77964276,244.96938359,381.1092098439,28,298.344,115.84,0.5128,160.2657663229,116.0120557678,8,90.224,80.26,-2.7336,45.7455890755,282.100442308,21,223.64,69.64,1.4318,121.3694084357,0.4112437925,0.4034340905,0.380952381,1.152498564,-1.9092051963,8,0,7,0,36,0,0,56,34,30,191,0,5,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,270,28,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,0,14,8,74,6.96103896,3.02774368,6.21349798,45.44723876,32.56788227,0,49.08837995,0,0,0,0,0,0,0.82111426,0.51798538,0.4206305,0.26427344,0.16666667,0.16666667,4.25,0.50590084,0.28908619,0.15550212,0.10664966,0.05103104,0.02083333,18.5,3.38806377,3.38673891,3.38742547,2.47039912,2.58675223,24,2.92781936,3.62589766,6.5689141,3.36504397,1.32136721,0.66666667,0.66666667,19.41719187,0.75,-8.58280815,184,0.57047619,1684,14.46666667,161,5.5,0.86725858,2.63453022,10.07018676,1.5,34.30001159,0,0,0,0,0,0,92.80348939,3.03314815,2.50152778,3.5,2.97609524,2.64285714,0.35714286,0,0.08333333,0.05,0.08,0,0,0,0,0,24.06478702,20.01222222,0,1.56508458,1.41176471,3.58351894,0,65.6420183,0,0,0,0,0,0,0,0,0,0,11.14722717,50.31425551,0,0.66666667,20,74,1.5,11.16666667,0,0,0,896,2.68249701,116,6.5689141,3.62589766,3.36504397,1.32136721,0.66666667,0.66666667,0,9.96555556,5.32543964,2.5,0,0.66666667,0.25,0.32,0,0,0,0,0,0.16666667,4.04720672,2.02360336,1.24401694,0.53324829,0.20412415,0.08333333,127.10350098,62.25,62.2785988,62.26377552,89.6957606,85.1090134,8.13298977,0.54583333,0.20328283,0.07486631,0.05882353,1.82317368,27.04712015,21,17,23,17,598,0,3,278,132,112,3470,3,38,17,7,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,3460,138,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,15,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,17,48,55,803,13.35147916,5.04304402,1.90666212,8.6352934,104.41807931,107.44316035,52.14247171,0,7.85610718,0,0,0,0,0.70819203,0.44337141,0.26740686,0.16527194,0.10636123,0.0666894,6.28571429,0.53293015,0.28518629,0.1450548,0.0747053,0.03880467,0.02128808,76.47619048,2.33895735,2.33717589,2.33863773,1.86601981,1.94392182,0,1.8973097,10.19754252,14.87203272,8.82442623,8.09832493,7.23256398,5.53522035,44.52900475,0.89795918,48.92737753,312,0.45120827,10786,75.53928571,2270,8,0.85555886,3.20629034,39.35896106,0,0,0,0,0,0,0,0,280.49511196,2.53935185,5.75241497,13.21088435,4.21844024,3.82380952,0.17391304,0,0.1010101,0.0752924,0.0369943,0.02084877,0.01362986,0.01591435,0.01360544,0,63.96542078,28.53948003,0.80952381,2.06199194,1.92366412,15.19712197,1,15.87252925,15.80921078,-3.11568159,13.78768368,9.94338768,0,31.34200671,5.74805738,0,-0.16113606,88.93825531,7.85610718,0,94.47469163,1,46,619.2,2.11059614,48.38333333,1,0,1,6226,1.75101972,308,14.87203272,10.19754252,8.82442623,8.09832493,7.23256398,5.53522035,5.19295685,40.3637174,9.14911458,4,0,3.33333333,2.86111111,1.44277778,0.75055556,0.35437642,0.19097222,0.04081633,0,0.00050117,11.19153325,6.55928462,4.78680846,3.66055966,2.63871727,1.76691024,280.49511196,640.94642857,641.44797837,641.04035491,823.58877805,786.78593179,19.86101672,0.57542775,0.37331006,0.22593231,0.12275349,3.12186959,173.56492386,8,1,0,0,0,0,17,4,28,1,17,5,1,0,-2,2,0,1,0.0159186,-4.937,0,228.571,104.223,0,0.0004117999,333.507,150.174,65.231,17.059,7.722,-2.057,-4.38,-0.015,-4.077,13.603,2.773,22.349,14.36,-4.891,41.053,666.301,0,0,0,7.5,0,0,2,0.8105918,1180.217,0,-8.624,2.609,1,1,-7.452,1.201,1.203,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,3,3
158,M320,"4-[(2,5-dioxo-4,4-diphenylimidazolidin-1- yl)methoxy]-3,3-dimethyl-4-oxobutanoic acid (3b)",0,"Design, synthesis and biological evaluation of water-soluble phenytoin prodrugs considering the substrate recognition ability of human carboxylesterase 1",TRAIN,some,18.5,HLM:HIM,LC-UV,0,1,0,[O-]C(=O)CC(C)(C)C(=O)OCN(C(=O)N1)C(=O)C1(c2ccccc2)c3ccccc3,0,5.87,-10.1450548,16.9841411322,-5.7477355,4.419,1.437,2.613,False,1.235459,1.3661432355,1.328896,2.925992,-0.61792,0.612451,-0.521365,1.133816,30,17,32,17,1460,0,3,650,312,158,9973,3,52,22,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,9994,189,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,57,0,0,0,0,0,0,84,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,17,112,121,2410,21.23368892,8.10078216,3.99146192,52.58102253,169.55384385,87.59211982,96.42760226,9.01496204,7.85610718,0,0,0,0,0.73136489,0.44316286,0.28683251,0.17187843,0.10961121,0.067987,10.4,0.55281399,0.29079173,0.16253086,0.07909122,0.04071186,0.02070521,160.66666667,2.07947419,2.07721688,2.0788985,1.35638502,1.44921556,0,1.73478823,14.18121166,21.94094682,13.48112797,10.8283411,9.09773006,6.73071294,100.32746792,1.50666667,115.54561017,485,0.5590293,33620,121.73413531,9894,12.25,0.87237519,5.73364961,65.89429525,0,17.1500058,0,0,0,0,0,0,405.87565189,3.07026472,6.42594117,28.28888889,6.32055577,5.54022989,0.25,0.00895317,0.10874704,0.07184829,0.035607,0.02404915,0.01727286,0.01565059,0.01758456,0.00931665,89.80062789,53.8381717,0.56666667,1.95860244,1.78217822,20.16693527,1,32.82100915,15.80921078,-3.11568159,8.7768434,19.02416519,0,56.02797211,5.74805738,0,-0.16113606,110.16036506,7.85610718,79.58256475,90.49618034,0.85714286,67,2061.2,2.71936883,71.02649018,1,0,1,18540,4.41641821,446,21.94094682,14.18121166,13.48112797,10.8283411,9.09773006,6.73071294,5.19295685,58.2975318,18.60836835,8,0.21487603,5.11111111,3.73611111,1.92277778,1.25055556,0.77727891,0.5634212,0.50995213,0.29813272,4.176E-05,16.58441959,9.30533535,7.63895023,4.98274698,3.37908412,2.04981621,423.02565769,1998.46428571,2000.50704403,1999.00526196,3062.80498753,2866.09317905,27.81588427,0.59160895,0.3489836,0.19178397,0.10005925,3.82903186,273.63169473,409.1405099719,30,323.816,115.84,1.1489,172.9956505517,144.0433558958,10,116.32,80.26,-2.0975,58.4754733043,282.100442308,21,223.728,69.64,1.4318,121.3694084357,0.5106101739,0.5199170421,0.4761904762,1.152498564,-1.4649392373,10,0,9,0,80,0,0,70,42,44,309,0,11,5,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,434,46,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,0,16,14,120,8.96103896,2.69637361,2.91112472,61.09573493,65.13576454,-3.97851129,49.08837995,0,0,0,0,0,0,0.83618073,0.48443088,0.36471175,0.22702696,0.16098764,0.11785113,4.2,0.58400999,0.30817815,0.20924047,0.1035332,0.05412659,0.01473139,24,4.33760622,4.33627234,4.3369636,3.36143256,3.4914041,42,3.86555893,4.35987789,8.36180732,4.74125273,2.49729654,1.2879011,0.47140452,38.86545733,0.64,-10.98179773,198,0.74493395,2058,21.96666667,254,5.5,0.92453445,2.4162309,13.71182622,1.57095059,34.30001159,0,0,0,0,0,0,137.04135654,3.04703704,3.15430556,4,2.93636207,2.66666667,0.5,0,0.13675214,0.06818182,0.04,0,0,0,0,0,28.46866843,24.28583333,0,1.53367469,1.34831461,4.27666612,0,65.6420183,0,0,0,0,0,0,0,0,0,21.22210975,5.57361358,78.9036265,0,0.66666667,24,120,1.52192809,16.23333333,0,0,0,1210,2.22244905,136,8.36180732,4.35987789,4.74125273,2.49729654,1.2879011,0.47140452,0,14.13222222,7.38888816,4.5,0,1.77777778,0.75,0.32,0,0,0,0,0,0.11785113,5.84009994,2.77360336,2.72012612,1.13886516,0.4330127,0.05892557,171.34136814,104.75,104.78762999,104.76812568,140.86284289,134.82764921,9.87056843,0.60595238,0.29418914,0.097173,0.03317384,1.88350667,43.56607324,21,17,23,17,598,0,3,278,132,112,3470,3,38,17,7,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,3460,138,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,15,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,17,48,55,803,13.35147916,5.04304402,1.90666212,8.6352934,104.41807931,107.44316035,52.14247171,0,7.85610718,0,0,0,0,0.70819203,0.44337141,0.26740686,0.16527194,0.10636123,0.0666894,6.28571429,0.53293015,0.28518629,0.1450548,0.0747053,0.03880467,0.02128808,76.47619048,2.33895735,2.33717589,2.33863773,1.86601981,1.94392182,0,1.8973097,10.19754252,14.87203272,8.82442623,8.09832493,7.23256398,5.53522035,44.52900475,0.89795918,48.92737753,312,0.45120827,10786,75.53928571,2270,8,0.85555886,3.20629034,39.35896106,0,0,0,0,0,0,0,0,280.49511196,2.53935185,5.75241497,13.21088435,4.21844024,3.82380952,0.17391304,0,0.1010101,0.0752924,0.0369943,0.02084877,0.01362986,0.01591435,0.01360544,0,63.96542078,28.53948003,0.80952381,2.06199194,1.92366412,15.19712197,1,15.87252925,15.80921078,-3.11568159,13.78768368,9.94338768,0,31.34200671,5.74805738,0,-0.16113606,88.93825531,7.85610718,0,94.47469163,1,46,619.2,2.11059614,48.38333333,1,0,1,6226,1.75101972,308,14.87203272,10.19754252,8.82442623,8.09832493,7.23256398,5.53522035,5.19295685,40.3637174,9.14911458,4,0,3.33333333,2.86111111,1.44277778,0.75055556,0.35437642,0.19097222,0.04081633,0,0.00050117,11.19153325,6.55928462,4.78680846,3.66055966,2.63871727,1.76691024,280.49511196,640.94642857,641.44797837,641.04035491,823.58877805,786.78593179,19.86101672,0.57542775,0.37331006,0.22593231,0.12275349,3.12186959,173.56492386,8,1,0,0,0,0,17,3,30,1,17,5,0,0,-2,2,0,0,0.0156338,-5.486,0,195.673,169.545,0,0.0009522502,313.22,139.834,74.87,34.989,16.786,-1.63,-3.965,0.196,-3.542,13.932,3.466,23.187,14.027,-5.092,43.934,678.438,0,0,0,7.5,0,0,2,0.8302785,1257.053,0,-7.759,2.859,1,1,-5.834,1.281,1.271,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,3
159,M321,"(1R,2S)-2-{[(2,5-dioxo-4,4-diphenylimidazolidin-1- yl)methoxy]carbonyl}cyclopropane-1-carboxylic acid (3c)",0,"Design, synthesis and biological evaluation of water-soluble phenytoin prodrugs considering the substrate recognition ability of human carboxylesterase 1",TRAIN,some,13.5,HLM:HIM,LC-UV,0,1,0,[O-]C(=O)[C@H]1[C@H](C1)C(=O)OCN(C(=O)N2)C(=O)C2(c3ccccc3)c4ccccc4,0,5.8680086912,-9.97251606,11.6712274419,-6.22677612,3.419,1.4,2.576,False,1.234298,1.3607626759,1.133764,2.911938,-0.606001,0.606876,-0.448751,1.055627,29,20,32,20,1393,2,4,651,301,158,10004,4,50,24,11,0,0,0,0,0,0,0,0,0,0,0,1,0,1,2,0,0,0,0,20,9596,194,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,57,0,0,0,0,0,0,84,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,20,105,123,2219,18.86301621,7.16142272,3.28550915,33.21539394,136.98596158,91.5706311,96.42760226,9.01496204,7.85610718,0,0,0,0,0.71019474,0.43585098,0.27187746,0.16653709,0.10551715,0.06773618,10.37931034,0.5254869,0.28360652,0.14905497,0.0771582,0.0395706,0.020911,153.03448276,1.7440797,1.74219902,1.74360376,1.14395733,1.22145414,0,1.45133969,13.94723142,20.59564736,12.77824051,10.82491086,9.17999228,7.04456242,81.07258361,1.53864447,157.94291647,485,0.48781864,33656,115.93644411,9050,12.25,0.85081957,4.65813906,63.06244761,0,17.1500058,0,0,0,0,0,0,357.92065231,2.97767213,6.35653216,28.03804994,6.25425963,5.46551724,0.1875,0.00895868,0.10353535,0.0775,0.03852608,0.02125272,0.01333017,0.01535484,0.01340015,0.00846065,88.39674648,52.70771299,0.68965517,2.06137796,1.90163934,20.97786549,1,32.82100915,15.80921078,-3.11568159,8.7768434,19.02416519,0,56.02797211,5.74805738,0,-0.16113606,88.93825531,13.69109962,42.23862004,95.27224277,0.85714286,65,1847.2,2.73784501,68.64092019,1,0,1,17839,4.23890241,451,20.59564736,13.94723142,12.77824051,10.82491086,9.17999228,7.04456242,6.29156914,56.69845973,15.45974271,6,0.17917355,4.55555556,3.875,1.88777778,1.08388889,0.57319728,0.49135488,0.36180398,0.23689815,2.784E-05,15.23912013,9.07540876,7.00558371,5.01528308,3.44264235,2.1747437,375.07065811,1831.89285714,1833.77080898,1832.38726268,2804.44638404,2624.46954933,27.1436163,0.58967756,0.35526904,0.20105895,0.10614529,3.92259955,267.2558949,393.1092098439,29,307.792,115.84,0.3687,165.6248772838,128.0120557678,9,99.768,80.26,-2.8777,51.1047000364,282.100442308,21,223.896,69.64,1.4318,121.3694084357,0.4537818329,0.4455997427,0.4285714286,1.152498564,-2.0098477441,9,3,9,3,49,2,1,68,37,44,294,1,9,7,4,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,378,51,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,3,15,10,92,6.08665071,1.72894101,1.19751657,41.73010633,32.56788227,0,49.08837995,0,0,0,0,0,0,0.77961198,0.45843307,0.31164964,0.18215781,0.12397492,0.09483927,4.11111111,0.49942228,0.28263075,0.16051997,0.08924898,0.04460835,0.01897258,20.44444444,2.55556913,2.55467722,2.55513943,1.91985831,2.00251598,0,2.24397325,4.12589766,7.01650786,4.05144535,2.36805157,1.61167397,0.75871412,20.09904056,0.79012346,0,198,0.60654321,2021,18.8,193,5.5,0.84789225,1.16927333,11.70976007,0,34.30001159,0,0,0,0,0,0,89.08635696,2.95444444,2.87421296,4.04938272,2.85773803,2.55555556,0.27777778,0,0.12222222,0.12654321,0.08,0,0,0,0,0,27.06478702,22.9937037,0.33333333,1.75995542,1.54285714,5.08759634,1,65.6420183,0,0,0,0,0,0,0,0,0,0,5.83499244,51.90935781,0,0.66666667,22,84,1.53049306,14.5,1,0,1,1068,2.12946127,141,7.01650786,4.12589766,4.05144535,2.36805157,1.61167397,0.75871412,1.09861229,12.91,5.72317713,2.5,0,1.22222222,1.13888889,0.32,0,0,0,0,0,0.07856742,4.49480048,2.54367676,2.08675959,1.16023671,0.57990851,0.1517806,123.38636856,78.5,78.5331144,78.5159506,110.27930175,104.9683313,8.87836001,0.59814815,0.30215121,0.1389928,0.05174902,2.01549927,40.63975977,21,17,23,17,598,0,3,278,132,112,3470,3,38,17,7,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,3460,138,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,15,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,17,48,55,803,13.35147916,5.04304402,1.90666212,8.6352934,104.41807931,107.44316035,52.14247171,0,7.85610718,0,0,0,0,0.70819203,0.44337141,0.26740686,0.16527194,0.10636123,0.0666894,6.28571429,0.53293015,0.28518629,0.1450548,0.0747053,0.03880467,0.02128808,76.47619048,2.33895735,2.33717589,2.33863773,1.86601981,1.94392182,0,1.8973097,10.19754252,14.87203272,8.82442623,8.09832493,7.23256398,5.53522035,44.52900475,0.89795918,48.92737753,312,0.45120827,10786,75.53928571,2270,8,0.85555886,3.20629034,39.35896106,0,0,0,0,0,0,0,0,280.49511196,2.53935185,5.75241497,13.21088435,4.21844024,3.82380952,0.17391304,0,0.1010101,0.0752924,0.0369943,0.02084877,0.01362986,0.01591435,0.01360544,0,63.96542078,28.53948003,0.80952381,2.06199194,1.92366412,15.19712197,1,15.87252925,15.80921078,-3.11568159,13.78768368,9.94338768,0,31.34200671,5.74805738,0,-0.16113606,88.93825531,7.85610718,0,94.47469163,1,46,619.2,2.11059614,48.38333333,1,0,1,6226,1.75101972,308,14.87203272,10.19754252,8.82442623,8.09832493,7.23256398,5.53522035,5.19295685,40.3637174,9.14911458,4,0,3.33333333,2.86111111,1.44277778,0.75055556,0.35437642,0.19097222,0.04081633,0,0.00050117,11.19153325,6.55928462,4.78680846,3.66055966,2.63871727,1.76691024,280.49511196,640.94642857,641.44797837,641.04035491,823.58877805,786.78593179,19.86101672,0.57542775,0.37331006,0.22593231,0.12275349,3.12186959,173.56492386,8,1,0,0,0,3,17,2,29,4,20,4,3,0,-2,2,0,0,0.0157319,-4.977,0,202.468,140.797,0,0.0005130637,330.945,144.463,71.544,30.165,14.299,-1.727,-4.351,0.087,-3.701,13.622,3.094,22.568,14.404,-5.185,42.603,674.209,0,0,0,7.5,0,0,2,0.8115921,1203.514,0,-8.849,2.734,2,1,-5.993,1.224,1.217,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,2
160,M322,"(1R,2S)-2-{[(2,5-dioxo-4,4-diphenylimidazolidin-1- yl)methoxy]carbonyl}cyclopentane-1-carboxylic acid (3d)",0,"Design, synthesis and biological evaluation of water-soluble phenytoin prodrugs considering the substrate recognition ability of human carboxylesterase 1",TRAIN,some,37,HLM:HIM,LC-UV,0,1,0,C1CC[C@H]([C@@H]1C([O-])=O)C(=O)OCN(C(=O)N2)C(=O)C2(c3ccccc3)c4ccccc4,0,5.8740753315,-10.4099407,14.3673241768,-5.9130826,3.669,1.431,2.607,False,1.2351882124,1.361511726,1.558279,3.207988,-0.659354,0.594037,-0.555255,1.149292,31,22,34,22,1562,2,4,699,325,166,11836,4,54,24,11,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,22,11364,202,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,57,0,0,0,0,0,0,84,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,22,120,116,2641,20.77858563,8.33516262,3.60321224,44.88537882,169.55384385,91.5706311,96.42760226,9.01496204,7.85610718,0,0,0,0,0.70999551,0.43962445,0.2749682,0.16849039,0.10770748,0.06994969,10.48387097,0.53720431,0.29633555,0.15715888,0.08537863,0.04617911,0.02343407,170.38709677,1.73645987,1.7346123,1.73598369,1.13527243,1.21252488,0,1.4591457,14.94723142,22.00986092,13.47344191,11.79432696,10.23221065,7.83436532,92.66477485,1.53381894,176.76183442,493,0.45805133,36808,128.37958985,11103,12.25,0.88900665,5.58686743,68.90572578,0,17.1500058,0,0,0,0,0,0,402.15851947,2.95683879,6.49233463,28.94068678,6.48654521,5.67956989,0.17647059,0.00639906,0.09977324,0.06558642,0.03969786,0.02091195,0.01331721,0.01458766,0.01353391,0.00777344,94.39674648,56.26030558,0.70967742,2.05736186,1.90769231,22.36415985,1,32.82100915,15.80921078,-3.11568159,8.7768434,19.02416519,0,56.02797211,5.74805738,0,-0.16113606,94.77324775,19.52609207,74.80650231,95.27224277,0.85714286,69,2203.06666667,2.71142897,74.77474192,1,0,1,20267,4.60986617,459,22.00986092,14.94723142,13.47344191,11.79432696,10.23221065,7.83436532,6.80239476,61.45836857,15.9887203,6,0.17917355,4.88888889,3.54166667,2.26277778,1.10833333,0.59927438,0.5251559,0.4736867,0.24875,1.392E-05,16.65333369,10.07540876,7.70078511,5.97650425,4.38701541,2.62461632,419.30852526,2205.03571429,2207.24327908,2205.62326124,3361.16359102,3147.71680877,28.64015289,0.58496718,0.36414906,0.2098486,0.10995477,4.02070764,293.66913001,421.1405099719,31,330.44,115.84,1.1489,178.3547615126,156.0433558958,11,122.248,80.26,-2.0975,63.8345842652,282.100442308,21,223.592,69.64,1.4318,121.3694084357,0.5531482142,0.5467458585,0.5238095238,1.152498564,-1.4649392373,11,5,11,5,87,2,1,86,46,52,494,1,13,7,4,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,598,59,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,5,19,14,148,8.0614301,2.91381776,1.50939043,53.40009122,65.13576454,0,49.08837995,0,0,0,0,0,0,0.76642922,0.4659907,0.31644312,0.18541487,0.12727858,0.09830717,4.18181818,0.53718309,0.32215243,0.18546407,0.11785877,0.07258484,0.03712545,26.90909091,2.76448436,2.76376489,2.76413775,2.22041054,2.2949641,0,2.50680738,5.12589766,8.43072142,4.74664675,3.33746766,2.67285017,1.57291467,29.84857424,0.59504132,0,206,0.46127558,2565,26.63333333,314,5.5,0.9664573,2.13541256,15.63502349,0,34.30001159,0,0,0,0,0,0,133.32422411,2.93361111,3.31421296,4.62809917,2.95419578,2.69090909,0.22727273,0,0.1037037,0.06196581,0.06833333,0,0,0,0,0,33.06478702,26.5137037,0.45454545,1.80134844,1.6097561,6.4738907,1,65.6420183,0,0,0,0,0,0,0,0,0,5.83499244,11.66998488,84.47724008,0,0.66666667,26,129.2,1.49491885,19.63333333,1,0,1,1460,1.83596994,149,8.43072142,5.12589766,4.74664675,3.33746766,2.67285017,1.57291467,1.60943791,17.10444444,6.62156412,2.5,0,1.55555556,0.80555556,0.82,0,0,0,0,0,0.03928371,5.90901404,3.54367676,2.78196099,2.12145788,1.52428158,0.59400725,167.62423571,131,131.04214559,131.02030076,171.44638404,164.68696711,10.77065265,0.58333333,0.33694084,0.17493113,0.07333164,2.15284472,56.90740759,21,17,23,17,598,0,3,278,132,112,3470,3,38,17,7,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,3460,138,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,15,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,17,48,55,803,13.35147916,5.04304402,1.90666212,8.6352934,104.41807931,107.44316035,52.14247171,0,7.85610718,0,0,0,0,0.70819203,0.44337141,0.26740686,0.16527194,0.10636123,0.0666894,6.28571429,0.53293015,0.28518629,0.1450548,0.0747053,0.03880467,0.02128808,76.47619048,2.33895735,2.33717589,2.33863773,1.86601981,1.94392182,0,1.8973097,10.19754252,14.87203272,8.82442623,8.09832493,7.23256398,5.53522035,44.52900475,0.89795918,48.92737753,312,0.45120827,10786,75.53928571,2270,8,0.85555886,3.20629034,39.35896106,0,0,0,0,0,0,0,0,280.49511196,2.53935185,5.75241497,13.21088435,4.21844024,3.82380952,0.17391304,0,0.1010101,0.0752924,0.0369943,0.02084877,0.01362986,0.01591435,0.01360544,0,63.96542078,28.53948003,0.80952381,2.06199194,1.92366412,15.19712197,1,15.87252925,15.80921078,-3.11568159,13.78768368,9.94338768,0,31.34200671,5.74805738,0,-0.16113606,88.93825531,7.85610718,0,94.47469163,1,46,619.2,2.11059614,48.38333333,1,0,1,6226,1.75101972,308,14.87203272,10.19754252,8.82442623,8.09832493,7.23256398,5.53522035,5.19295685,40.3637174,9.14911458,4,0,3.33333333,2.86111111,1.44277778,0.75055556,0.35437642,0.19097222,0.04081633,0,0.00050117,11.19153325,6.55928462,4.78680846,3.66055966,2.63871727,1.76691024,280.49511196,640.94642857,641.44797837,641.04035491,823.58877805,786.78593179,19.86101672,0.57542775,0.37331006,0.22593231,0.12275349,3.12186959,173.56492386,8,1,0,0,0,0,22,4,31,6,22,4,1,0,-2,3,0,0,0.0156833,-5.699,0,185.786,180.762,0,0.0008670717,309.751,143.853,76.734,43.42,21.198,-1.473,-3.944,0.225,-3.468,13.788,3.497,23.207,14.152,-5.219,44.329,676.299,0,0,0,7.5,0,0,2,0.8305421,1251.708,0,-9.51,2.808,1,1,-6.535,1.279,1.317,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,2
161,M323,"(1R,2S)-2-{[(2,5-dioxo-4,4-diphenylimidazolidin-1- yl)methoxy]carbonyl}cyclohexane-1-carboxylic acid (3e)",0,"Design, synthesis and biological evaluation of water-soluble phenytoin prodrugs considering the substrate recognition ability of human carboxylesterase 1",TRAIN,some,31,HLM:HIM,LC-UV,0,1,0,C1CCC[C@@H]([C@@H]1C([O-])=O)C(=O)OCN(C(=O)N2)C(=O)C2(c3ccccc3)c4ccccc4,0,3.020439372,-9.7045908,14.9278254612,-6.83878136,3.706,1.439,2.615,False,1.234495,1.3627853022,1.118966,2.811992,-0.615332,0.609463,-0.493738,1.103201,32,23,35,23,1704,2,4,725,338,170,12892,4,57,24,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,12382,206,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,57,0,0,0,0,0,0,84,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,23,127,114,2884,21.74022184,8.94335652,3.93680288,50.72037126,185.83778499,91.5706311,96.42760226,9.01496204,7.85610718,0,0,0,0,0.70990524,0.44134947,0.27653991,0.16963841,0.10836494,0.0708894,10.5625,0.54251376,0.30215454,0.16108677,0.08769724,0.04747749,0.02670426,180.25,1.72509429,1.72328999,1.72462581,1.13101987,1.20747192,0,1.45761733,15.44723142,22.7169677,13.8269953,12.04432696,10.40303466,8.36494923,98.03949946,1.5546875,186.43310351,497,0.45221004,38622,134.23437396,12374,12.25,0.90646361,6.07595484,71.92321018,0,17.1500058,0,0,0,0,0,0,424.27745304,2.95017213,6.54733463,29.703125,6.63932566,5.81451613,0.17142857,0.00578852,0.09777778,0.06773879,0.03635593,0.02291423,0.01377403,0.01480435,0.01303387,0.00859396,97.39674648,57.52808336,0.71875,2.05554464,1.91044776,23.05730703,1,32.82100915,15.80921078,-3.11568159,8.7768434,19.02416519,0,56.02797211,5.74805738,0,-0.16113606,100.60824019,19.52609207,91.09044345,95.27224277,0.85714286,71,2395.2,2.71451788,77.47274947,1,0,1,21664,4.7646372,463,22.7169677,15.44723142,13.8269953,12.04432696,10.40303466,8.36494923,6.98471632,63.54819051,16.27457956,6,0.17365575,4.88888889,3.86111111,2.145,1.30611111,0.63360544,0.54776077,0.48225309,0.30938272,9.84E-06,17.36044047,10.57540876,8.0543385,6.22650425,4.55783942,3.15110276,441.42745884,2423.60714286,2425.97951413,2424.24126052,3671.52219451,3441.34043849,29.41694362,0.58231196,0.36110274,0.20889542,0.11420908,4.0898493,305.94336448,435.1561600359,32,342.968,115.84,1.539,184.719703627,170.0590059598,12,135.416,80.26,-1.7074,70.1995263796,282.100442308,21,223.816,69.64,1.4318,121.3694084357,0.6028314049,0.6050327054,0.5714285714,1.152498564,-1.1924849839,12,6,12,6,112,2,1,98,52,56,642,1,16,7,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,756,63,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,22,16,188,9.05227119,3.57353354,1.98163457,59.23508366,81.41970568,0,49.08837995,0,0,0,0,0,0,0.76148568,0.4688248,0.31876251,0.18881409,0.12925792,0.09561357,4.33333333,0.5513434,0.33697306,0.19596965,0.12481357,0.07705025,0.05093153,31.33333333,2.76325876,2.76264481,2.76296299,2.28650598,2.35336625,0,2.54087486,5.62589766,9.1378282,5.10020014,3.58746766,2.84367417,2.10349857,34.80885758,0.66666667,0,210,0.45727679,2929,30.43333333,416,5.5,1.01091919,2.69571622,17.85556971,0,34.30001159,0,0,0,0,0,0,155.44315769,2.92694444,3.46699074,5.33333333,3.12371186,2.84848485,0.20833333,0,0.09722222,0.0703125,0.05015873,0.03125,0,0,0,0,36.06478702,27.73592593,0.5,1.81712059,1.63636364,7.16703788,1,65.6420183,0,0,0,0,0,0,0,0,0,11.66998488,11.66998488,100.76118122,0,0.66666667,28,158,1.45914792,21.93333333,1,0,1,1726,1.71051303,153,9.1378282,5.62589766,5.10020014,3.58746766,2.84367417,2.10349857,1.79175947,18.97277778,7.09104104,2.5,0,1.55555556,1.125,0.70222222,0.25,0,0,0,0,0.02777778,6.61612082,4.04367676,3.13551438,2.37145788,1.69510558,1.12049368,189.74316929,169.25,169.29666119,169.27247584,214.02992519,206.54628502,11.80576611,0.57638889,0.33108466,0.17512426,0.08761354,2.25521173,64.67945839,21,17,23,17,598,0,3,278,132,112,3470,3,38,17,7,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,3460,138,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,15,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,17,48,55,803,13.35147916,5.04304402,1.90666212,8.6352934,104.41807931,107.44316035,52.14247171,0,7.85610718,0,0,0,0,0.70819203,0.44337141,0.26740686,0.16527194,0.10636123,0.0666894,6.28571429,0.53293015,0.28518629,0.1450548,0.0747053,0.03880467,0.02128808,76.47619048,2.33895735,2.33717589,2.33863773,1.86601981,1.94392182,0,1.8973097,10.19754252,14.87203272,8.82442623,8.09832493,7.23256398,5.53522035,44.52900475,0.89795918,48.92737753,312,0.45120827,10786,75.53928571,2270,8,0.85555886,3.20629034,39.35896106,0,0,0,0,0,0,0,0,280.49511196,2.53935185,5.75241497,13.21088435,4.21844024,3.82380952,0.17391304,0,0.1010101,0.0752924,0.0369943,0.02084877,0.01362986,0.01591435,0.01360544,0,63.96542078,28.53948003,0.80952381,2.06199194,1.92366412,15.19712197,1,15.87252925,15.80921078,-3.11568159,13.78768368,9.94338768,0,31.34200671,5.74805738,0,-0.16113606,88.93825531,7.85610718,0,94.47469163,1,46,619.2,2.11059614,48.38333333,1,0,1,6226,1.75101972,308,14.87203272,10.19754252,8.82442623,8.09832493,7.23256398,5.53522035,5.19295685,40.3637174,9.14911458,4,0,3.33333333,2.86111111,1.44277778,0.75055556,0.35437642,0.19097222,0.04081633,0,0.00050117,11.19153325,6.55928462,4.78680846,3.66055966,2.63871727,1.76691024,280.49511196,640.94642857,641.44797837,641.04035491,823.58877805,786.78593179,19.86101672,0.57542775,0.37331006,0.22593231,0.12275349,3.12186959,173.56492386,8,1,0,0,0,0,23,4,32,7,23,4,1,0,-2,3,0,1,0.0148554,-5.972,0,186.685,198.681,0,0.0002347822,328.623,138.983,78.972,42.576,20.753,-1.556,-4.301,0.38,-3.418,14.554,3.906,24.128,14.377,-5.851,47.142,713.99,0,0,0,7.5,0,0,2,0.8140219,1317.481,0,-9.345,2.824,2,1,-5.821,1.379,1.273,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,2
162,M324,"2-{[(2,5-dioxo-4,4-diphenylimidazolidin-1- yl)methoxy]carbonyl}benzoic acid (3g)",0,"Design, synthesis and biological evaluation of water-soluble phenytoin prodrugs considering the substrate recognition ability of human carboxylesterase 1",EXT_A,some,5,HLM:HIM,LC-UV,0,1,0,c1cccc(c1C([O-])=O)C(=O)OCN(C(=O)N2)C(=O)C2(c3ccccc3)c4ccccc4,0,2.6577985251,-9.17622852,13.1092930778,-6.08463955,3.706,1.439,2.615,False,1.2335955577,1.3778446502,1.509,3.30262,-0.608119,0.562899,-0.392045,0.954944,32,23,35,23,1704,0,4,725,338,170,12892,4,57,24,11,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,12382,206,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,57,0,0,0,0,0,0,84,0,0,0,0,0,0,0,0,0,0,0,0,0,13,7,23,127,114,2884,20.99068931,8.46826068,3.68005509,25.7852992,135.6943795,127.14593323,95.30430513,9.01496204,14.58891723,0,0,0,0,0.70990524,0.44134947,0.27653991,0.16963841,0.10836494,0.0708894,10.5625,0.52145981,0.27644511,0.14078646,0.07339118,0.03820385,0.0206298,180.25,1.79778827,1.79583061,1.7972792,1.16169114,1.24248723,0,1.45761733,15.44723142,22.7169677,13.8269953,12.04432696,10.40303466,8.36494923,89.58541752,1.5546875,186.43310351,531,0.45221004,43092,134.23437396,12374,13.75,0.82933533,5.55483215,71.92321018,0,17.1500058,0,0,0,0,0,0,390.38379053,3.20859805,6.5101654,29.703125,6.63932566,5.81451613,0.17142857,0.00578852,0.09777778,0.06773879,0.03635593,0.02291423,0.01377403,0.01480435,0.01303387,0.00859396,97.39674648,56.16099389,0.71875,2.05554464,1.91044776,23.05730703,1,32.82100915,15.80921078,-3.11568159,8.7768434,18.46251662,0,56.02797211,5.74805738,0,-0.16113606,115.61973191,16.74993271,3.36640502,137.4289349,0.85714286,71,2395.2,2.71451788,77.47274947,1,0,1,22904,4.7646372,505,22.7169677,15.44723142,13.8269953,12.04432696,10.40303466,8.36494923,6.98471632,63.54819051,16.27457956,6,0.17365575,4.88888889,3.86111111,2.145,1.30611111,0.63360544,0.54776077,0.48225309,0.30938272,9.84E-06,16.68671389,9.67557884,7.03932285,5.21077366,3.66756941,2.43431697,407.53379633,2313.60714286,2315.97951413,2314.24126052,3561.52219451,3331.34043849,29.41694362,0.58231196,0.36110274,0.20889542,0.11420908,4.0898493,305.94336448,429.1092098439,32,336.664,115.84,1.66,182.5929763002,164.0120557678,12,128.464,80.26,-1.5864,68.0727990528,282.100442308,21,223.584,69.64,1.4318,121.3694084357,0.581395954,0.5745670531,0.5714285714,1.152498564,-1.1079759743,12,6,12,6,112,0,1,98,52,56,642,1,16,7,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,756,63,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,22,16,188,8.28003247,3.05607854,1.6285302,34.30001159,31.2763002,35.57530213,47.96508281,0,6.73281005,0,0,0,0,0.76148568,0.4688248,0.31876251,0.18881409,0.12925792,0.09561357,4.33333333,0.49519952,0.26198724,0.13253117,0.07194168,0.03814162,0.02084592,31.33333333,3.41178222,3.41086864,3.4113421,2.72480809,2.81850075,0,2.54087486,5.62589766,9.1378282,5.10020014,3.58746766,2.84367417,2.10349857,27.72494087,0.66666667,0,244,0.45727679,3706,30.43333333,416,7,0.78596171,2.10870246,17.85556971,0,34.30001159,0,0,0,0,0,0,121.54949518,3.18537037,3.32398148,5.33333333,3.12371186,2.84848485,0.20833333,0,0.09722222,0.0703125,0.05015873,0.03125,0,0,0,0,36.06478702,26.59185185,0.5,1.81712059,1.63636364,7.16703788,1,65.6420183,0,0,0,0,0,0,0,0,0,35.57530213,0,6.73281005,47.8993763,0.66666667,28,158,1.45914792,21.93333333,1,0,1,1928,1.71051303,195,9.1378282,5.62589766,5.10020014,3.58746766,2.84367417,2.10349857,1.79175947,18.97277778,7.09104104,2.5,0,1.55555556,1.125,0.70222222,0.25,0,0,0,0,0.02777778,5.94239424,3.14384685,2.12049874,1.36689184,0.83911555,0.45861021,155.84950678,139.25,139.29666119,139.27247584,184.02992519,176.54628502,11.80576611,0.57638889,0.33108466,0.17512426,0.08761354,2.25521173,64.67945839,21,17,23,17,598,0,3,278,132,112,3470,3,38,17,7,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,3460,138,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,15,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,17,48,55,803,13.35147916,5.04304402,1.90666212,8.6352934,104.41807931,107.44316035,52.14247171,0,7.85610718,0,0,0,0,0.70819203,0.44337141,0.26740686,0.16527194,0.10636123,0.0666894,6.28571429,0.53293015,0.28518629,0.1450548,0.0747053,0.03880467,0.02128808,76.47619048,2.33895735,2.33717589,2.33863773,1.86601981,1.94392182,0,1.8973097,10.19754252,14.87203272,8.82442623,8.09832493,7.23256398,5.53522035,44.52900475,0.89795918,48.92737753,312,0.45120827,10786,75.53928571,2270,8,0.85555886,3.20629034,39.35896106,0,0,0,0,0,0,0,0,280.49511196,2.53935185,5.75241497,13.21088435,4.21844024,3.82380952,0.17391304,0,0.1010101,0.0752924,0.0369943,0.02084877,0.01362986,0.01591435,0.01360544,0,63.96542078,28.53948003,0.80952381,2.06199194,1.92366412,15.19712197,1,15.87252925,15.80921078,-3.11568159,13.78768368,9.94338768,0,31.34200671,5.74805738,0,-0.16113606,88.93825531,7.85610718,0,94.47469163,1,46,619.2,2.11059614,48.38333333,1,0,1,6226,1.75101972,308,14.87203272,10.19754252,8.82442623,8.09832493,7.23256398,5.53522035,5.19295685,40.3637174,9.14911458,4,0,3.33333333,2.86111111,1.44277778,0.75055556,0.35437642,0.19097222,0.04081633,0,0.00050117,11.19153325,6.55928462,4.78680846,3.66055966,2.63871727,1.76691024,280.49511196,640.94642857,641.44797837,641.04035491,823.58877805,786.78593179,19.86101672,0.57542775,0.37331006,0.22593231,0.12275349,3.12186959,173.56492386,8,1,0,0,0,0,23,2,32,1,23,4,1,1,-2,3,0,1,0.0145926,-6.241,0,161.986,44.676,0,0.0018933249,520.187,138.125,84.909,73.011,37.175,-1.389,-5.534,0.331,-2.288,15.661,4.204,24.154,15.543,-6.068,48.447,726.849,0,0,0,7.5,0,0,2,0.7943086,1304.376,0,-10.383,2.824,1,1,-6.899,1.338,1.272,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,3,2
163,M325,"5-[(2,5-dioxo-4,4-diphenylimidazolidin-1- yl)methoxy]-5-oxopentanoic acid",0,"Design, synthesis and biological evaluation of water-soluble phenytoin prodrugs considering the substrate recognition ability of human carboxylesterase 1",EXT_A,some,5.25,HLM:HIM,LC-UV,0,1,0,[O-]C(=O)CCCC(=O)OCN(C(=O)N1)C(=O)C1(c2ccccc2)c3ccccc3,0,2.9081667765,-9.53395939,10.204299339,-5.17053461,2.43,1.367,2.543,False,1.234922,1.3603850925,0.768473,2.652521,-0.685063,0.600827,-0.506531,1.107358,29,17,31,17,1469,0,3,680,324,148,9650,3,47,19,9,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,9630,175,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,61,0,0,0,0,0,0,92,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,17,109,143,2315,20.25880835,8.68448883,4.18335367,42.76751881,153.26990272,91.5706311,96.42760226,9.01496204,7.85610718,0,0,0,0,0.71914346,0.44991069,0.28891745,0.17410547,0.10906444,0.06913367,11.17241379,0.53443563,0.29210759,0.15154406,0.07992374,0.0411962,0.02184552,159.65517241,1.97268993,1.97065439,1.97217717,1.31529004,1.40150285,0,1.65099635,13.94723142,20.85516038,12.42345044,10.09811753,8.50702604,6.70596607,88.54494314,1.69560048,114.95884008,475,0.46324775,34056,113.3788628,9954,12.25,0.87632278,6.06680672,63.55054273,0,17.1500058,0,0,0,0,0,0,383.75671832,2.92832936,6.31998008,30.92984542,6.58274352,5.70197044,0.19354839,0.00481417,0.09302326,0.06619385,0.0343424,0.02501111,0.01336219,0.01445823,0.00979623,0.00869792,88.39674648,50.4982855,0.5862069,2.00453389,1.86096257,20.16693527,1,32.82100915,15.80921078,-3.11568159,8.7768434,19.02416519,0,56.02797211,5.74805738,0,-0.16113606,88.93825531,19.26471321,63.29862361,94.47469163,1,65,1984.53333333,2.84974544,66.6983239,1,0,1,18289,4.63601179,430,20.85516038,13.94723142,12.42345044,10.09811753,8.50702604,6.70596607,5.19295685,55.04820694,15.69896836,6,0.10591164,4,3.11111111,1.68277778,1.25055556,0.58793651,0.41928855,0.24490583,0.20875,4.176E-05,15.49863315,9.05533535,6.51639444,4.63557679,3.21330376,2.11901578,400.90672412,1927.89285714,1929.77080898,1928.38726268,2900.44638404,2720.46954933,27.38772663,0.57358561,0.33220562,0.18612169,0.10484271,3.89629254,254.04476472,395.1248599079,29,310.832,115.84,0.9029,166.6307084373,130.0277058318,9,103.048,80.26,-2.3435,52.1105311899,282.100442308,21,223.568,69.64,1.4318,121.3694084357,0.4609269832,0.4609246404,0.4285714286,1.152498564,-1.6367509429,9,0,8,0,54,0,0,76,45,34,296,0,6,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,394,32,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,0,18,11,108,7.96103896,3.90281968,6.96103896,51.2822312,48.85182341,0,49.08837995,0,0,0,0,0,0,0.80844676,0.51573721,0.41317748,0.26049147,0.18686954,0.11785113,5,0.52825706,0.31545042,0.17750781,0.12696695,0.0754127,0.03608439,24,3.25178365,3.25084136,3.2513297,2.55102712,2.64554995,29,2.91465863,4.12589766,7.27602088,3.71859736,1.56294883,0.93434771,0.47140452,26.52389358,0.88888889,-11.04894485,188,0.53662963,2192,17.21666667,265,5.5,0.94635126,3.45227773,12.34721706,1.53049306,34.30001159,0,0,0,0,0,0,114.92242297,2.89236111,2.65634259,4.44444444,3.4237731,3,0.3125,0,0.07407407,0.0625,0.032,0.05555556,0,0,0,0,27.06478702,21.25074074,0,1.60831191,1.45945946,4.27666612,0,65.6420183,0,0,0,0,0,0,0,0,0,0,16.98221961,66.59819665,0,1,22,108,1.83659167,12.95714286,0,0,0,1172,3.19298228,120,7.27602088,4.12589766,3.71859736,1.56294883,0.93434771,0.47140452,0,11.50027778,6.02134798,2.5,0,0.66666667,0.375,0.16,0.22222222,0,0,0,0,0.11785113,4.75431351,2.52360336,1.59757033,0.76180168,0.37706348,0.14433757,149.22243456,94.5,94.5331144,94.5159506,126.27930175,120.9683313,9.43532902,0.54074074,0.20353535,0.07545695,0.0381137,1.98536553,32.43427745,21,17,23,17,598,0,3,278,132,112,3470,3,38,17,7,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,3460,138,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,15,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,17,48,55,803,13.35147916,5.04304402,1.90666212,8.6352934,104.41807931,107.44316035,52.14247171,0,7.85610718,0,0,0,0,0.70819203,0.44337141,0.26740686,0.16527194,0.10636123,0.0666894,6.28571429,0.53293015,0.28518629,0.1450548,0.0747053,0.03880467,0.02128808,76.47619048,2.33895735,2.33717589,2.33863773,1.86601981,1.94392182,0,1.8973097,10.19754252,14.87203272,8.82442623,8.09832493,7.23256398,5.53522035,44.52900475,0.89795918,48.92737753,312,0.45120827,10786,75.53928571,2270,8,0.85555886,3.20629034,39.35896106,0,0,0,0,0,0,0,0,280.49511196,2.53935185,5.75241497,13.21088435,4.21844024,3.82380952,0.17391304,0,0.1010101,0.0752924,0.0369943,0.02084877,0.01362986,0.01591435,0.01360544,0,63.96542078,28.53948003,0.80952381,2.06199194,1.92366412,15.19712197,1,15.87252925,15.80921078,-3.11568159,13.78768368,9.94338768,0,31.34200671,5.74805738,0,-0.16113606,88.93825531,7.85610718,0,94.47469163,1,46,619.2,2.11059614,48.38333333,1,0,1,6226,1.75101972,308,14.87203272,10.19754252,8.82442623,8.09832493,7.23256398,5.53522035,5.19295685,40.3637174,9.14911458,4,0,3.33333333,2.86111111,1.44277778,0.75055556,0.35437642,0.19097222,0.04081633,0,0.00050117,11.19153325,6.55928462,4.78680846,3.66055966,2.63871727,1.76691024,280.49511196,640.94642857,641.44797837,641.04035491,823.58877805,786.78593179,19.86101672,0.57542775,0.37331006,0.22593231,0.12275349,3.12186959,173.56492386,8,1,0,0,0,0,17,4,29,1,17,6,1,0,-2,2,0,1,0.0151573,-5.211,0,227.207,141.999,0,0.0002217179,330.562,150.56,67.624,17.575,7.975,-2.176,-4.568,0.087,-3.966,14.173,3.142,22.81,14.19,-5.286,42.817,699.768,0,0,0,7.5,0,0,2,0.7981219,1241.045,0,-7.178,2.616,2,0,-7.577,1.259,1.21,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,3,4
164,M326,"6-[(2,5-dioxo-4,4-diphenylimidazolidin-1- yl)methoxy]-6-oxohexanoic acid (3j)",0,"Design, synthesis and biological evaluation of water-soluble phenytoin prodrugs considering the substrate recognition ability of human carboxylesterase 1",EXT_A,some,5.7,HLM:HIM,LC-UV,0,1,0,[O-]C(=O)CCCCC(=O)OCN(C(=O)N1)C(=O)C1(c2ccccc2)c3ccccc3,0,6.17,-9.3022337,10.1755335487,-5.97731924,2.437,1.369,2.545,False,1.233576,1.3615754808,0.819468,2.618368,-0.706419,0.610352,-0.522269,1.132621,30,17,32,17,1612,0,3,756,360,152,10925,3,48,19,9,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,10886,179,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,65,0,0,0,0,0,0,100,0,0,0,0,0,0,0,0,0,0,0,0,0,15,8,17,121,159,2621,21.23368892,9.34472707,4.58732455,48.60251125,169.55384385,91.5706311,96.42760226,9.01496204,7.85610718,0,0,0,0,0.71874224,0.45147598,0.29038645,0.17539182,0.1098462,0.07028048,12,0.54019133,0.29860423,0.15613518,0.08280639,0.04272045,0.02287043,174.73333333,1.89907298,1.89718962,1.89859406,1.27780846,1.35984989,0,1.6053199,14.44723142,21.56226716,12.77700383,10.34811753,8.67785005,6.88748745,93.96986645,1.8,127.37373153,479,0.45343504,37258,117.76415251,11979,12.25,0.89581269,6.61410092,66.90988573,0,17.1500058,0,0,0,0,0,0,405.87565189,2.84642074,6.36572388,34.03111111,7.00361155,6.02528736,0.1875,0.00750387,0.09090909,0.06481481,0.03525556,0.02234205,0.01521748,0.01407933,0.00941946,0.00639339,91.39674648,51.05665187,0.56666667,2.0043826,1.86528497,20.86008245,1,32.82100915,15.80921078,-3.11568159,8.7768434,19.02416519,0,56.02797211,5.74805738,0,-0.16113606,88.93825531,25.09970565,79.58256475,94.47469163,0.875,67,2272.2,2.92076363,68.72525253,1,0,1,20291,5.15332519,434,21.56226716,14.44723142,12.77700383,10.34811753,8.67785005,6.88748745,5.19295685,56.71031298,16.16440459,6,0.1650852,4,3.11111111,1.76277778,1.13944444,0.66956916,0.45053855,0.24490583,0.15344136,2.953E-05,16.20573994,9.55533535,6.86994783,4.88557679,3.37491541,2.24130236,423.02565769,2209.46428571,2211.50704403,2210.00526196,3273.80498753,3077.09317905,28.36995093,0.57113276,0.33002099,0.18460851,0.10363065,4.0136102,263.05114129,409.1405099719,30,324.44,115.84,1.293,172.9956505517,144.0433558958,10,116.272,80.26,-1.9534,58.4754733043,282.100442308,21,223.904,69.64,1.4318,121.3694084357,0.5106101739,0.5192939831,0.4761904762,1.152498564,-1.3642966895,10,0,9,0,72,0,0,100,58,38,433,0,7,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,552,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,32,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,0,23,14,151,8.96103896,4.80397952,8.12879495,57.11722364,65.13576454,0,49.08837995,0,0,0,0,0,0,0.79831277,0.51398863,0.40721508,0.25899269,0.18419529,0.13213672,5.8,0.54614203,0.33595593,0.19511237,0.1445431,0.08977919,0.05332483,30.2,3.16857454,3.16786396,3.16823222,2.6135603,2.69165042,36,2.90947198,4.62589766,7.98312766,4.07215075,1.81294883,1.10517172,0.6606836,33.34946756,1.04,-13.81876215,192,0.50105442,2776,20.07142857,412,5.5,1.00786779,4.30486476,14.71693858,1.52192809,34.30001159,0,0,0,0,0,0,137.04135654,2.80708522,2.76981576,5.44,3.86724134,3.35555556,0.27777778,0,0.06666667,0.05357143,0.04,0.02222222,0.04081633,0,0,0,30.06478702,22.15852608,0,1.64375183,1.5,4.9698133,0,65.6420183,0,0,0,0,0,0,0,0,0,0,22.81721205,82.88213778,0,0.75,24,151,1.92192809,14.76666667,0,0,0,1504,3.67714142,124,7.98312766,4.62589766,4.07215075,1.81294883,1.10517172,0.6606836,0,13.04552154,6.68257995,2.5,0,0.66666667,0.375,0.24,0.11111111,0.16326531,0,0,0,0.08333333,5.46142029,3.02360336,1.95112372,1.01180168,0.53867513,0.26662415,171.34136814,135.75,135.78762999,135.76812568,171.86284289,165.82764921,10.69716361,0.53666667,0.20984848,0.08239305,0.04188312,2.14202885,38.04233547,21,17,23,17,598,0,3,278,132,112,3470,3,38,17,7,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,17,3460,138,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,15,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,17,48,55,803,13.35147916,5.04304402,1.90666212,8.6352934,104.41807931,107.44316035,52.14247171,0,7.85610718,0,0,0,0,0.70819203,0.44337141,0.26740686,0.16527194,0.10636123,0.0666894,6.28571429,0.53293015,0.28518629,0.1450548,0.0747053,0.03880467,0.02128808,76.47619048,2.33895735,2.33717589,2.33863773,1.86601981,1.94392182,0,1.8973097,10.19754252,14.87203272,8.82442623,8.09832493,7.23256398,5.53522035,44.52900475,0.89795918,48.92737753,312,0.45120827,10786,75.53928571,2270,8,0.85555886,3.20629034,39.35896106,0,0,0,0,0,0,0,0,280.49511196,2.53935185,5.75241497,13.21088435,4.21844024,3.82380952,0.17391304,0,0.1010101,0.0752924,0.0369943,0.02084877,0.01362986,0.01591435,0.01360544,0,63.96542078,28.53948003,0.80952381,2.06199194,1.92366412,15.19712197,1,15.87252925,15.80921078,-3.11568159,13.78768368,9.94338768,0,31.34200671,5.74805738,0,-0.16113606,88.93825531,7.85610718,0,94.47469163,1,46,619.2,2.11059614,48.38333333,1,0,1,6226,1.75101972,308,14.87203272,10.19754252,8.82442623,8.09832493,7.23256398,5.53522035,5.19295685,40.3637174,9.14911458,4,0,3.33333333,2.86111111,1.44277778,0.75055556,0.35437642,0.19097222,0.04081633,0,0.00050117,11.19153325,6.55928462,4.78680846,3.66055966,2.63871727,1.76691024,280.49511196,640.94642857,641.44797837,641.04035491,823.58877805,786.78593179,19.86101672,0.57542775,0.37331006,0.22593231,0.12275349,3.12186959,173.56492386,8,1,0,0,0,0,17,4,30,1,17,7,1,0,-2,2,0,1,0.0146231,-5.486,0,220.265,173.881,0,0.0002083676,331.185,149.206,71.047,20.451,9.395,-2.196,-4.661,0.18,-3.74,14.666,3.525,23.198,13.988,-5.554,44.378,725.331,0,0,0,7.5,0,0,2,0.792544,1295.96,0,-7.648,2.62,1,0,-6.141,1.204,1.176,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,3,5
165,M327,"heptyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4- (phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]- 3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,16.09,recombinant,LC-UV,0,1,0,CCCCCCCOC(=O)C[C@H](O)C[C@H](O)CCn(c(-c1ccc(F)cc1)c2-c3ccccc3)c(C(C)C)c2C(=O)Nc4ccccc4,0,5.95,-6.66898966,16.2741786275,-2.31529546,2.526,1.371,2.493,False,1.233485,1.3480155415,-0.240338,4.264832,-0.697163,0.607287,-0.528706,1.135993,48,23,51,23,6456,2,4,1809,860,238,39332,4,73,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,38708,274,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,23,12,23,256,450,9372,36.75275357,18.46139744,10.45930739,104.03905143,370.01010886,156.25861594,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71807667,0.45468195,0.29813307,0.17966202,0.11222416,0.06974432,17.91666667,0.59021609,0.3362673,0.1860895,0.09692744,0.05120403,0.02745673,390.5,1.76000703,1.75869523,1.76004804,1.37752749,1.43951611,0,1.45890879,23.1887796,34.46768008,20.27304864,15.63059547,13.46689905,10.94985814,169.18424238,2.35069444,444.10600679,604,0.38696671,94626,229.06513394,57034,14,1.0088019,14.13556647,123.7661164,0,0,0,0,0,0,0,0,753.91055721,2.38381236,7.20083942,77.29166667,9.63408547,8.30851064,0.15686275,0.0066446,0.05555556,0.05460426,0.04348728,0.02310688,0.01671202,0.0129251,0.01014914,0.00691912,144.16205816,61.77811539,0.47916667,2.00547975,1.87012987,33.40239874,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,126.32373864,77.31758384,248.94270479,168.37965043,0.91666667,103.5,8433.8,3.45170098,117.16866196,1,0,1,60422,6.91404817,582,34.46768008,23.1887796,20.27304864,15.63059547,13.46689905,10.94985814,6.98471632,94.51099978,27.66550203,8,0.43189879,3.77777778,3.98611111,3.60944444,2.12583333,1.67120181,1.27958475,0.90327381,0.53969136,6E-08,28.33037252,17.14963236,12.65408598,8.43268743,6.14448416,4.31070661,753.91055721,7844.88690476,7850.79137602,7844.40002451,10143.07329044,9690.22840136,41.55244108,0.56321925,0.31515361,0.17924444,0.10497347,5.32386854,507.69205235,656.362550888,48,537.896,100.79,8.7426,283.331230225,557.2457239879,41,450.912,114.62,4.9789,238.4573239469,116.120115132,8,107.016,20.23,1.9491,51.7231374664,4.7988733335,4.2135007849,5.125,5.6658428077,2.5544610333,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.74175853,13.41554561,7.29503614,73.99219809,247.88055034,156.25861594,65.46485005,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56311541,0.31031478,0.170351,0.08761705,0.04637445,0.02496994,262.53658537,2.05370219,2.05197215,2.05395629,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,131.97246734,1.69185009,284.16501643,579,0.42521354,69477,191.42978133,24904,14.25,0.93094435,9.7317541,98.71868117,0,17.1500058,0,0,0,0,0,0,575.36158663,3.05798808,7.04239741,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,60.02971934,0.56097561,2.00641681,1.84962406,28.55036847,1,63.12454584,12.90952641,0,18.2368754,0,0,15.67100335,22.05919476,0,0,92.372714,71.48259139,157.54388762,139.11125366,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,39333,3.98377203,548,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.08773183,13.65385045,10.39141071,6.92174676,5.1939389,3.69555063,592.51159243,4281.2202381,4284.96890454,4280.37973332,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,8,0,7,0,40,0,0,74,44,26,231,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,306,24,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,4,0,16,12,84,7.96103896,6.96103896,7.16260964,47.19685913,122.12955852,15.87252925,5.01084028,0,0,0,0,0,0,0.78033009,0.55917337,0.40236893,0.29142136,0.21338835,0.1595178,5.5,0.71123179,0.50333351,0.35630339,0.25233345,0.1788392,0.12694455,21,2.57078338,2.57053319,2.57066286,2.3553413,2.3883048,40,2.53006046,3.91421356,6.24264069,2.41421356,1.45710678,0.85355339,0.47855339,12.31311291,1,-9.74264709,50,0.19239229,427,13.74285714,210,1,1.51000052,6.9271378,10.4979464,0.81127812,0,0,0,0,0,0,0,190.20978718,1.13520408,2.36558673,4,3.46410162,3,0.07142857,0,0.03703704,0.025,0.02,0.01851852,0.02040816,0,0,0,24.19238816,5.11797052,0,1.68179283,1.6,4.15888308,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,33.95102464,5.83499244,113.25645944,16.28394114,0.75,17,84,2,10.56428571,0,0,0,442,3.2842678,32,6.24264069,3.91421356,2.41421356,1.45710678,0.85355339,0.47855339,0,9.50151927,4.12920364,0.5,0,0.22222222,0.125,0.08,0.05555556,0.04081633,0,0,0,0.125,5.68985428,3.52333455,2.13782036,1.26166727,0.71535679,0.38083364,190.20978718,82.375,82.3847838,82.37971268,91.76433915,90.19518879,8.58414335,0.45833333,0.22321429,0.10119048,0.0475,1.99716082,24.82291892,7,0,0,0,0,0,23,5,48,0,23,18,1,9,-2,1,2,1,0.0084215,-11.153,0,140.568,524.152,0,1.37E-07,447.174,106.464,100,460.139,385.846,-2.323,-8.531,2.299,-0.807,23.754,9.585,31.241,12.277,-11.874,73.34,1158.707,0,46.813,46.813,6.9,0,0,2,0.6992376,2168.453,1,-6.351,2.624,4,1,-8.638,1.184,1.183,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,5,12
166,M328,"octyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4- (phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]- 3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,15.09,recombinant,LC-UV,0,1,0,CCCCCCCCOC(=O)C[C@H](O)C[C@H](O)CCn(c(-c1ccc(F)cc1)c2-c3ccccc3)c(C(C)C)c2C(=O)Nc4ccccc4,0,6.74,-6.71575308,7.3226490425,-4.7780633,2.527,1.372,2.494,False,1.233382,1.3470680347,-0.233742,4.265299,-0.664853,0.603356,-0.488782,1.092138,49,23,52,23,6924,2,4,1931,918,242,42483,4,74,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,41799,278,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,24,12,23,272,482,10126,37.73586513,19.1981567,10.96013801,109.87404387,386.29404999,156.25861594,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71785279,0.45555345,0.29893626,0.18046131,0.11275765,0.07009404,18.73469388,0.59260162,0.33941601,0.18851651,0.0986669,0.05224183,0.02807409,413.30612245,1.71600699,1.71476256,1.71603212,1.34454167,1.40446056,0,1.4325914,23.6887796,35.17478686,20.62660203,15.88059547,13.64367575,11.07485814,175.11106906,2.51811745,472.83036089,608,0.38120065,99647,234.15720115,64266,14,1.01824802,14.78487861,127.53998561,0,0,0,0,0,0,0,0,776.02949079,2.38430976,7.21342729,82.68887963,10.03421019,8.61054422,0.15384615,0.00644625,0.0547504,0.05386637,0.04296958,0.02285842,0.01654655,0.01279585,0.01003638,0.0070847,147.16205816,62.13291387,0.46938776,2.00536776,1.87261146,34.09554592,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,132.15873108,77.31758384,265.22664593,168.37965043,1,105.5,9160.8,3.52498428,119.23186113,1,0,1,64476,7.39817671,586,35.17478686,23.6887796,20.62660203,15.88059547,13.64367575,11.07485814,6.98471632,96.19113098,28.09476861,8,0.43189879,3.77777778,3.98611111,3.60944444,2.12583333,1.67120181,1.27958475,0.90327381,0.55969136,4E-08,29.0374793,17.64963236,13.00763937,8.68268743,6.32126086,4.43570661,776.02949079,8537.98214286,8544.19458623,8537.5457804,11006.30556046,10522.43443044,42.3996921,0.56192906,0.31382394,0.17813741,0.10406926,5.42875406,518.11269468,670.378200952,49,555.672,100.79,9.1327,289.6961723394,557.2457239879,41,451.208,114.62,4.9789,238.4573239469,130.135765196,9,120.024,20.23,2.3392,58.0880795808,4.2820336373,3.7593148037,4.5555555556,5.6658428077,2.1284627223,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.74175853,13.41554561,7.29503614,73.99219809,247.88055034,156.25861594,65.46485005,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56311541,0.31031478,0.170351,0.08761705,0.04637445,0.02496994,262.53658537,2.05370219,2.05197215,2.05395629,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,131.97246734,1.69185009,284.16501643,579,0.42521354,69477,191.42978133,24904,14.25,0.93094435,9.7317541,98.71868117,0,17.1500058,0,0,0,0,0,0,575.36158663,3.05798808,7.04239741,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,60.02971934,0.56097561,2.00641681,1.84962406,28.55036847,1,63.12454584,12.90952641,0,18.2368754,0,0,15.67100335,22.05919476,0,0,92.372714,71.48259139,157.54388762,139.11125366,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,39333,3.98377203,548,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.08773183,13.65385045,10.39141071,6.92174676,5.1939389,3.69555063,592.51159243,4281.2202381,4284.96890454,4280.37973332,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,9,0,8,0,60,0,0,96,56,30,344,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,438,28,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,4,0,20,16,120,8.96103896,7.96103896,7.96103896,53.03185158,138.41349965,15.87252925,5.01084028,0,0,0,0,0,0,0.77219416,0.5517767,0.39539528,0.2845178,0.20606602,0.15088835,6.22222222,0.71077345,0.50291682,0.35591054,0.25194455,0.1784267,0.12645841,26.66666667,2.62788983,2.62768898,2.62779308,2.45173349,2.47909998,53,2.59508271,4.41421356,6.94974747,2.76776695,1.70710678,1.03033009,0.60355339,15.92688641,1.13580247,-12.27660539,54,0.1741987,600,16.46071429,330,1,1.50875046,7.92657559,12.74329207,0.76420451,0,0,0,0,0,0,0,212.32872076,1.1328125,2.42278195,5.18518519,3.87298335,3.33333333,0.0625,0,0.03174603,0.02083333,0.016,0.01388889,0.01360544,0.015625,0,0,27.19238816,5.27422052,0,1.71448797,1.63636364,4.85203026,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,39.78601708,5.83499244,129.54040057,16.28394114,1,19,120,2.28103611,12.34206349,0,0,0,606,3.68482639,36,6.94974747,4.41421356,2.76776695,1.70710678,1.03033009,0.60355339,0,11.02894133,4.60534535,0.5,0,0.22222222,0.125,0.08,0.05555556,0.04081633,0.03125,0,0,0.08838835,6.39696106,4.02333455,2.49137375,1.51166727,0.89213348,0.50583364,212.32872076,118.125,118.136289,118.1304377,128.95885287,127.14829476,9.83476199,0.46296296,0.22619048,0.10383598,0.04962963,2.14980295,30.13228364,7,0,0,0,0,0,23,5,49,0,23,19,1,10,-2,1,2,1,0.0081436,-11.443,0,130.39,565.365,0,7.95155805519569E-08,455.685,104.038,100,574.662,490.641,-2.292,-8.721,2.439,-0.493,24.562,10.091,31.651,12.14,-12.433,75.465,1198.257,0,46.816,46.816,6.9,0,0,2,0.6900369,2235.557,1,0,2.626,5,1,-8.291,1.194,1.194,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,6,12
167,M329,"nonyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4- (phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]- 3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,11.64,recombinant,LC-UV,0,1,0,CCCCCCCCCOC(=O)C[C@H](O)C[C@H](O)CCn(c(-c1ccc(F)cc1)c2-c3ccccc3)c(C(C)C)c2C(=O)Nc4ccccc4,0,7.189679061,-5.79251051,7.0406020339,-2.29253054,2.528,1.373,2.496,False,1.231988,1.3502755793,-0.432783,4.213109,-0.639826,0.604747,-0.532142,1.136889,50,23,53,23,7408,2,4,2057,978,246,45842,4,75,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,45092,282,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,25,13,23,289,514,10929,38.71964928,19.94177521,11.48167555,115.70903631,402.57799113,156.25861594,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71763787,0.45639207,0.29971651,0.18124265,0.1132824,0.07043936,19.56,0.59489172,0.34244589,0.19087418,0.10036727,0.0532626,0.02868369,437.16,1.67312821,1.67194911,1.67313999,1.31325419,1.37109294,0,1.4064603,24.1887796,35.88189364,20.98015542,16.13059547,13.82045244,11.19985814,181.07954507,2.6704,502.91864393,612,0.37570934,104988,239.21766878,72301,14,1.02733768,15.44277084,131.35029889,0,0,0,0,0,0,0,0,798.14842436,2.38478231,7.22489166,88.0784,10.44609096,8.92163265,0.1509434,0.00659453,0.05396825,0.05314815,0.04246405,0.02261525,0.01638433,0.01266916,0.00992609,0.00699614,150.16205816,62.43292992,0.46,2.00526027,1.875,34.7886931,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,137.99372352,77.31758384,281.51058707,168.37965043,0.92307692,107.5,9936.8,3.56572963,121.28256449,1,0,1,68788,7.89481722,590,35.88189364,24.1887796,20.98015542,16.13059547,13.82045244,11.19985814,6.98471632,97.86432052,28.5246713,8,0.44842771,3.77777778,3.98611111,3.60944444,2.12583333,1.67120181,1.27958475,0.90327381,0.55969136,3E-08,29.74458608,18.14963236,13.36119276,8.93268743,6.49803755,4.56070661,798.14842436,9280.07738095,9286.59779644,9279.69153629,11918.53783047,11403.64045952,43.24469119,0.56069048,0.31254746,0.17707467,0.10323788,5.53412493,528.45322946,684.393851016,50,569.104,100.79,9.5228,296.0611144538,557.2457239879,41,451.168,114.62,4.9789,238.4573239469,144.15141526,10,133.056,20.23,2.7293,64.4530216952,3.8656972114,3.3908128908,4.1,5.6658428077,1.8242406478,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.74175853,13.41554561,7.29503614,73.99219809,247.88055034,156.25861594,65.46485005,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56311541,0.31031478,0.170351,0.08761705,0.04637445,0.02496994,262.53658537,2.05370219,2.05197215,2.05395629,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,131.97246734,1.69185009,284.16501643,579,0.42521354,69477,191.42978133,24904,14.25,0.93094435,9.7317541,98.71868117,0,17.1500058,0,0,0,0,0,0,575.36158663,3.05798808,7.04239741,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,60.02971934,0.56097561,2.00641681,1.84962406,28.55036847,1,63.12454584,12.90952641,0,18.2368754,0,0,15.67100335,22.05919476,0,0,92.372714,71.48259139,157.54388762,139.11125366,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,39333,3.98377203,548,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.08773183,13.65385045,10.39141071,6.92174676,5.1939389,3.69555063,592.51159243,4281.2202381,4284.96890454,4280.37973332,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,10,0,9,0,80,0,0,122,70,34,489,0,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,604,32,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,0,25,20,165,9.96103896,8.96103896,9.10469568,58.86684402,154.69744079,15.87252925,5.01084028,0,0,0,0,0,0,0.76568542,0.54602373,0.39016504,0.27958668,0.20118446,0.14571068,7,0.71040678,0.50259273,0.35561589,0.25166675,0.1781517,0.12616673,33,2.67458583,2.67442107,2.67450647,2.52811151,2.55112279,68,2.64760485,4.91421356,7.65685425,3.12132034,1.95710678,1.20710678,0.72855339,19.97746292,1.2,-15.09997189,58,0.15860135,813,19.28968254,495,1,1.50777818,8.92612582,15.08415941,0.72192809,0,0,0,0,0,0,0,234.44765434,1.13117284,2.46895479,6.4,4.28174419,3.66666667,0.05555556,0,0.02777778,0.01785714,0.01333333,0.01111111,0.01020408,0.01041667,0.01234568,0,30.19238816,5.39767731,0,1.74110113,1.66666667,5.54517744,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,45.62100952,5.83499244,145.82434171,16.28394114,0.8,21,165,2.32192809,14.14206349,0,0,0,808,4.08634582,40,7.65685425,4.91421356,3.12132034,1.95710678,1.20710678,0.72855339,0,12.56870906,5.06000543,0.5,0,0.22222222,0.125,0.08,0.05555556,0.04081633,0.03125,0.02469136,0,0.0625,7.10406784,4.52333455,2.84492714,1.76166727,1.06891018,0.63083364,234.44765434,162.875,162.8877942,162.88116273,175.15336658,173.10140073,11.05289037,0.46666667,0.22857143,0.10595238,0.05111828,2.29852657,35.67819743,7,0,0,0,0,0,23,5,50,0,23,20,1,9,-2,1,2,1,0.0082824,-11.733,0,124.857,558.077,0,4.08708935129385E-07,448.428,103.368,100,648.464,559.051,-2.195,-8.42,2.467,-0.321,24.291,10.272,32.058,11.784,-11.903,75.644,1178.172,0,46.811,46.811,6.9,0,0,2,0.7064516,2257.819,1,0,2.627,5,1,-6.405,1.234,1.218,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,7,12
168,127026997,"decyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4- (phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]- 3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,10.34,recombinant,LC-UV,0,1,0,CCCCCCCCCCOC(=O)C[C@H](O)C[C@H](O)CCn(c(-c1ccc(F)cc1)c2-c3ccccc3)c(C(C)C)c2C(=O)Nc4ccccc4,0,6.4773520053,-5.83352423,16.7404682432,-3.17898226,2.529,1.373,2.497,False,1.231698,1.3506676978,-0.314038,4.26884,-0.673443,0.604086,-0.498978,1.103064,51,23,54,23,7907,2,4,2185,1039,250,49413,4,76,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,48591,286,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,26,13,23,307,546,11782,39.70406664,20.69199526,11.99990325,121.54402875,418.86193226,156.25861594,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71743138,0.45719962,0.30047477,0.18200662,0.11379861,0.07078036,20.37254902,0.59709202,0.34536356,0.19316544,0.10202986,0.05426678,0.02928567,462.03921569,1.63159365,1.63047734,1.63159427,1.28362569,1.33939981,0,1.380708,24.6887796,36.58900042,21.33370881,16.38059547,13.99722914,11.32485814,187.10138754,2.83121876,534.34253383,616,0.37014972,110653,244.25278473,81189,14,1.03609069,16.10894821,135.19400857,0,0,0,0,0,0,0,0,820.26735794,2.38522509,7.23537651,93.77470204,10.86804995,9.24078431,0.14814815,0.00649895,0.05320814,0.05244883,0.04197028,0.02237719,0.01622526,0.01254495,0.00981819,0.00690977,153.16205816,62.69064566,0.45098039,2.00515699,1.87730061,35.48184028,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,143.82871596,77.31758384,297.7945282,168.37965043,1,109.5,10762.8,3.62543411,123.32309091,1,0,1,73362,8.40239176,594,36.58900042,24.6887796,21.33370881,16.38059547,13.99722914,11.32485814,6.98471632,99.53189389,28.95482128,8,0.44842771,3.77777778,3.98611111,3.60944444,2.12583333,1.67120181,1.27958475,0.90327381,0.55969136,2E-08,30.45169286,18.64963236,13.71474615,9.18268743,6.67481425,4.68570661,820.26735794,10072.17261905,10079.00100665,10071.83729217,12880.77010048,12334.84648861,44.08630564,0.55950047,0.31132104,0.17605359,0.1024391,5.63980794,538.72849332,698.40950108,51,581.608,100.79,9.9129,302.4260565681,557.2457239879,41,451.392,114.62,4.9789,238.4573239469,158.167065324,11,145.864,20.23,3.1194,70.8179638096,3.5231463823,3.0946086766,3.7272727273,5.6658428077,1.5961082259,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.74175853,13.41554561,7.29503614,73.99219809,247.88055034,156.25861594,65.46485005,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56311541,0.31031478,0.170351,0.08761705,0.04637445,0.02496994,262.53658537,2.05370219,2.05197215,2.05395629,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,131.97246734,1.69185009,284.16501643,579,0.42521354,69477,191.42978133,24904,14.25,0.93094435,9.7317541,98.71868117,0,17.1500058,0,0,0,0,0,0,575.36158663,3.05798808,7.04239741,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,60.02971934,0.56097561,2.00641681,1.84962406,28.55036847,1,63.12454584,12.90952641,0,18.2368754,0,0,15.67100335,22.05919476,0,0,92.372714,71.48259139,157.54388762,139.11125366,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,39333,3.98377203,548,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.08773183,13.65385045,10.39141071,6.92174676,5.1939389,3.69555063,592.51159243,4281.2202381,4284.96890454,4280.37973332,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,11,0,10,0,110,0,0,150,85,38,670,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,808,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,5,0,30,25,220,10.96103896,9.96103896,9.96103896,64.70183646,170.98138193,15.87252925,5.01084028,0,0,0,0,0,0,0.76036009,0.54142136,0.38609708,0.27588835,0.19769764,0.1422589,7.72727273,0.71010678,0.50233345,0.35538673,0.25145841,0.17795527,0.12597227,40,2.71348878,2.71335121,2.71342252,2.58990868,2.60948877,85,2.69091553,5.41421356,8.36396103,3.47487373,2.20710678,1.38388348,0.85355339,24.46470077,1.38842975,-18.21278147,62,0.14521041,1070,22.21865079,715,1,1.50700036,9.92575783,17.51117273,0.68403844,0,0,0,0,0,0,0,256.56658791,1.13,2.50701264,7.63636364,4.69041576,4,0.05,0,0.02469136,0.015625,0.01142857,0.00925926,0.00816327,0.0078125,0.00823045,0.01,33.19238816,5.49767731,0,1.76318251,1.69230769,6.23832463,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,51.45600196,5.83499244,162.10828284,16.28394114,1,23,220,2.55034071,15.96024531,0,0,0,1052,4.4885591,44,8.36396103,5.41421356,3.47487373,2.20710678,1.38388348,0.85355339,0,14.11847679,5.49625556,0.5,0,0.22222222,0.125,0.08,0.05555556,0.04081633,0.03125,0.02469136,0.02,0.04419417,7.81117463,5.02333455,3.19848053,2.01166727,1.24568688,0.75583364,256.56658791,217.625,217.6392994,217.63188776,231.3478803,229.0545067,12.2417285,0.46969697,0.23051948,0.10768398,0.05215298,2.44381669,41.4355204,7,0,0,0,0,0,23,5,51,0,23,21,1,9,-2,1,2,1,0.0087043,-12.024,0,133.423,492.065,0,5.78635796199914E-06,448.761,105.188,100,537.839,456.723,-2.205,-7.857,2.429,-0.381,23.605,10.201,32.748,11.487,-10.701,74.814,1121.061,0,46.812,46.812,6.9,0,0,2,0.7413933,2253.041,1,-5.994,2.628,4,1,-8.316,1.227,1.178,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,8,12
169,71602142,"propan-2-yl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4- (phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]- 3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,60,recombinant,LC-UV,0,1,0,CC(C)OC(=O)C[C@H](O)C[C@H](O)CCn(c(-c1ccc(F)cc1)c2-c3ccccc3)c(C(C)C)c2C(=O)Nc4ccccc4,0,15.0028350987,-6.23526049,8.7919634326,-5.88673496,2.523,1.368,2.549,False,1.233094,1.3536392909,-0.445847,4.181335,-0.659459,0.619635,-0.533938,1.153573,44,23,47,23,4726,2,4,1284,613,224,28548,4,69,27,15,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,28114,260,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,18,9,23,201,282,6785,32.82794493,15.08102482,8.52458734,80.69908166,304.87434431,156.25861594,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.72278158,0.44775791,0.29763316,0.17414328,0.11091352,0.06741328,13.93181818,0.58329732,0.32009049,0.17781564,0.08781801,0.0470508,0.02531127,308.40909091,1.94993052,1.94833108,1.95006879,1.53290633,1.60282983,0,1.5673706,21.04462165,31.80238966,19.34615567,14.4538921,12.97688146,10.24681845,146.44179745,1.80475207,341.15265299,590,0.43447371,77370,208.82785058,34650,14,0.96027148,11.25179665,109.01267203,0,0,0,0,0,0,0,0,665.4348229,2.39431365,7.13646348,58.25619835,8.12917644,7.17230444,0.19148936,0.00676002,0.05811966,0.06139291,0.04411806,0.02507344,0.01655801,0.01375898,0.01016537,0.00703791,131.20535874,59.69384657,0.52272727,1.99290588,1.83333333,30.34212794,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,92.70470115,191.94891082,155.46161743,1,95.5,5954.8,3.12885577,109.1144097,1,0,1,46480,5.10580012,572,31.80238966,21.04462165,19.34615567,14.4538921,12.97688146,10.24681845,6.98471632,87.96783819,27.6894212,9,0.39884093,3.77777778,4.23611111,3.52944444,2.18138889,1.58956916,1.27958475,0.85389109,0.49969136,2.6E-07,25.6650821,15.04425325,11.55801663,7.28889488,5.50494313,3.84731294,665.4348229,5501.50595238,5506.17853518,5500.81700097,7119.14421039,6790.40428503,38.11951105,0.57616342,0.31838907,0.1853693,0.10643526,4.88158645,466.5390397,600.299950632,44,490.584,100.79,7.1806,257.8714617674,557.2457239879,41,451.352,114.62,4.9789,238.4573239469,60.057514876,4,55.128,20.23,0.3871,26.2633690088,9.2785345038,8.1873458134,10.25,5.6658428077,12.8620511496,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.74175853,13.41554561,7.29503614,73.99219809,247.88055034,156.25861594,65.46485005,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56311541,0.31031478,0.170351,0.08761705,0.04637445,0.02496994,262.53658537,2.05370219,2.05197215,2.05395629,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,131.97246734,1.69185009,284.16501643,579,0.42521354,69477,191.42978133,24904,14.25,0.93094435,9.7317541,98.71868117,0,17.1500058,0,0,0,0,0,0,575.36158663,3.05798808,7.04239741,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,60.02971934,0.56097561,2.00641681,1.84962406,28.55036847,1,63.12454584,12.90952641,0,18.2368754,0,0,15.67100335,22.05919476,0,0,92.372714,71.48259139,157.54388762,139.11125366,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,39333,3.98377203,548,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.08773183,13.65385045,10.39141071,6.92174676,5.1939389,3.69555063,592.51159243,4281.2202381,4284.96890454,4280.37973332,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.96103896,1.29875826,0,23.85688937,56.99379398,15.87252925,5.01084028,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.75614097,0.47096648,0.36458268,0,0,0,4.5,2.51291758,2.51168221,2.51232237,1.71595578,1.81098945,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.56292463,0.375,-2.24889726,36,0.5,43,4.5,12,1,1.41289943,1.28610802,2.57403127,0.81127812,0,0,0,0,0,0,0,101.73405288,1.5,2.05555556,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,10.96965511,4.11111111,0,1.31607401,1.2,1.09861229,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,21.22210975,51.48660303,8.14197057,1,9,9,0.81127812,4,0,0,0,80,1,21,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,3.02456386,1.41289943,1.09374805,0,0,0,101.73405288,8.375,8.378763,8.37681257,11.98628429,11.38276492,2.89383797,0.5,0,0,0,1.22474487,7.34846923,7,0,0,0,0,0,23,5,44,0,23,13,1,7,-2,1,2,1,0.009469,-9.995,0,134.101,393.691,0,1.8967643721858E-06,455.927,104.993,100,529.929,449.468,-1.795,-8.118,1.863,-1.137,21.079,8.128,29.471,13.087,-10.364,67.076,1030.531,0,46.812,46.812,6.9,0,0,2,0.7273639,1929.62,1,-7.092,2.628,4,1,-7.606,1.172,1.17,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,12
170,127026998,"cyclohexyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4- (phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]- 3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,5,recombinant,LC-UV,0,1,0,C1CCCCC1OC(=O)C[C@H](O)C[C@H](O)CCn(c(-c2ccc(F)cc2)c3-c4ccccc4)c(C(C)C)c3C(=O)Nc5ccccc5,0,6.38,-7.47593737,7.5858556538,-6.00854397,2.544,1.388,2.639,False,1.231893,1.3539341897,-0.604483,4.12418,-0.621876,0.631494,-0.512296,1.14379,47,29,51,29,5779,2,5,1574,733,242,37674,5,74,30,15,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,0,29,35872,282,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,20,10,29,235,336,8412,34.26193348,16.15460637,8.84318839,88.65193412,337.44222659,156.25861594,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.70931752,0.44522388,0.2922335,0.17626995,0.11152773,0.06973484,15.59574468,0.57873651,0.32756959,0.1824183,0.09639624,0.05205454,0.02869959,357.95744681,1.59550265,1.5942521,1.59555222,1.23965019,1.29719515,0,1.30837294,22.70641769,33.33792357,20.45634466,16.04056578,14.16402112,11.5759833,144.76145874,2.00452694,522.25657548,608,0.3984266,91960,227.66836015,47033,14,0.98270878,11.77634147,119.5051295,0,0,0,0,0,0,0,0,705.95555763,2.37594276,7.20290782,66.9298325,8.90145453,7.78168363,0.16666667,0.00632919,0.05396825,0.05640015,0.04434404,0.02378623,0.01689977,0.01309242,0.01030742,0.00663245,141.17613499,62.57375346,0.61702128,2.05302898,1.91836735,33.80786384,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,109.87769132,83.15257628,224.51679309,155.46161743,1,101.5,7361.46666667,3.26117502,117.68753903,1,0,1,56343,6.18671922,594,33.33792357,22.70641769,20.45634466,16.04056578,14.16402112,11.5759833,8.77647579,94.95307562,24.94219441,8.5,0.3987389,3.77777778,4.17361111,3.68055556,2.18833333,1.68997732,1.28305697,0.9070531,0.50406636,5E-08,27.20061601,16.70604929,12.76928075,8.77205813,6.61092626,4.76413203,705.95555763,6945.79166667,6951.38816581,6945.25426863,9073.84102043,8652.02237228,40.53328949,0.57378419,0.32490926,0.18861911,0.11078762,5.23588589,511.95126536,640.33125076,47,523.112,100.79,8.1049,275.960456957,557.2457239879,41,451.36,114.62,4.9789,238.4573239469,100.088815004,7,87.024,20.23,1.3114,44.3523641985,5.5675124535,5.1866151866,5.8571428571,5.6658428077,3.7966295562,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.74175853,13.41554561,7.29503614,73.99219809,247.88055034,156.25861594,65.46485005,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56311541,0.31031478,0.170351,0.08761705,0.04637445,0.02496994,262.53658537,2.05370219,2.05197215,2.05395629,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,131.97246734,1.69185009,284.16501643,579,0.42521354,69477,191.42978133,24904,14.25,0.93094435,9.7317541,98.71868117,0,17.1500058,0,0,0,0,0,0,575.36158663,3.05798808,7.04239741,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,60.02971934,0.56097561,2.00641681,1.84962406,28.55036847,1,63.12454584,12.90952641,0,18.2368754,0,0,15.67100335,22.05919476,0,0,92.372714,71.48259139,157.54388762,139.11125366,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,39333,3.98377203,548,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.08773183,13.65385045,10.39141071,6.92174676,5.1939389,3.69555063,592.51159243,4281.2202381,4284.96890454,4280.37973332,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,7,6,7,6,14,0,1,45,23,30,157,1,5,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,193,31,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,3,6,10,5,42,5.10469568,2.31487603,1.47570888,31.80974182,89.56167625,15.87252925,5.01084028,0,0,0,0,0,0,0.73041203,0.48483526,0.34289777,0.23673086,0.1633391,0.11263095,3.28571429,0.65144254,0.43924221,0.28647924,0.19683693,0.13512984,0.09268399,12,2.1807671,2.18040659,2.18059343,1.89088418,1.93289226,0,2.12291795,3.39384685,5.11288418,2.74318216,1.89384685,1.30671282,0.90104757,7.56946627,0.40816327,0,54,0.34702381,281,12.91666667,71,1,1.31772663,1.68810538,7.53118247,0,0,0,0,0,0,0,0,142.2547876,1.2974537,2.90916667,1.14285714,2.1821789,2,0.14285714,0,0.05555556,0.0375,0.11111111,0,0,0,0,0,20.94043137,5.81833333,0.85714286,1.91947122,1.82608696,4.56434819,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,17.50497732,11.66998488,81.41970568,10.77675019,0.33333333,15,29.33333333,0.86312057,10.6,1,0,1,277,0.97548959,43,5.11288418,3.39384685,2.74318216,1.89384685,1.30671282,0.90104757,1.79175947,9.61805556,2.22930781,1,0,0.44444444,0.1875,0.11111111,0,0,0,0,0,0.10206207,4.56009777,3.07469547,2.29183395,1.57469547,1.08103872,0.74147188,142.2547876,40.625,40.6332786,40.62898765,48.56982544,47.24208283,6.52942729,0.53809524,0.27356532,0.12573389,0.06155254,1.85722649,26.45413665,7,0,0,0,0,0,29,5,47,6,29,13,1,5,-2,1,2,1,0.0096137,-10.792,0,132.867,403.688,0,4.19065308165017E-06,444.258,105.153,100,544.411,394.699,-1.704,-7.67,2.019,-1.155,21.161,8.418,30.705,12.958,-10.029,69.027,1015.013,0,34.2,34.2,6.9,0,0,2,0.751571,1981.138,1,-8.638,2.668,4,1,-9.755,1.185,1.179,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,12
171,11238911,"tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4- (phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]- 3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,6,recombinant,LC-UV,0,1,0,CC(C)(C)OC(=O)C[C@H](O)C[C@H](O)CCn(c(-c1ccc(F)cc1)c2-c3ccccc3)c(C(C)C)c2C(=O)Nc4ccccc4,0,6.76,-5.42269754,7.5125083028,-6.21953154,2.539,1.383,2.674,False,1.2310261979,1.3628134465,-0.385156,4.220813,-0.640253,0.641294,-0.512474,1.153768,45,23,48,23,5045,2,4,1319,631,232,30543,4,70,29,16,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,30093,268,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,18,9,23,211,274,7270,33.80790021,14.80142078,8.98801642,88.67535692,321.15828545,154.11733312,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.7272231,0.44448388,0.30119692,0.17310658,0.11096334,0.06720497,14.02222222,0.59083849,0.3199578,0.18538008,0.08740201,0.04686649,0.02528528,323.11111111,1.92580054,1.92423464,1.92590953,1.50509791,1.57459985,0,1.55699306,21.33522621,32.72503939,20.48139087,14.5409528,13.20463703,10.28236084,155.83198512,1.84888889,359.48519741,598,0.46727599,80563,215.39361619,38064,14,0.95987341,11.12011015,112.415604,0,0,0,0,0,0,0,0,687.55375648,2.40949883,7.15911087,60.61728395,8.33987622,7.34343434,0.21875,0.00719831,0.05882353,0.0640873,0.04401762,0.02605114,0.01663659,0.0142775,0.01021608,0.00721794,132.89429121,60.84492992,0.51111111,1.97518575,1.80602007,30.62981001,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,92.372714,103.31575602,216.37482252,142.54358443,1,97.5,6412.8,3.14095421,112.06098196,1,0,1,49086,5.46263393,584,32.72503939,21.33522621,20.48139087,14.5409528,13.20463703,10.28236084,6.98471632,90.27734022,29.69977095,10.5,0.43189879,4,4.48611111,3.60944444,2.2925,1.63038549,1.34208475,0.87858245,0.51969136,2.2E-07,26.58773183,15.35797459,12.60584522,7.34176843,5.57711192,3.86864731,687.55375648,5925.60119048,5930.58174539,5924.96275686,7713.3764804,7353.61031411,38.85345621,0.58367725,0.31294307,0.18166832,0.10379929,4.92431893,481.01746346,614.315600696,45,502.904,100.79,7.5707,264.2364038818,557.2457239879,41,451.248,114.62,4.9789,238.4573239469,74.07316494,5,68.288,20.23,0.7772,32.6283111232,7.5229096048,6.6080131209,8.2,5.6658428077,6.4062017499,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.74175853,13.41554561,7.29503614,73.99219809,247.88055034,156.25861594,65.46485005,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56311541,0.31031478,0.170351,0.08761705,0.04637445,0.02496994,262.53658537,2.05370219,2.05197215,2.05395629,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,131.97246734,1.69185009,284.16501643,579,0.42521354,69477,191.42978133,24904,14.25,0.93094435,9.7317541,98.71868117,0,17.1500058,0,0,0,0,0,0,575.36158663,3.05798808,7.04239741,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,60.02971934,0.56097561,2.00641681,1.84962406,28.55036847,1,63.12454584,12.90952641,0,18.2368754,0,0,15.67100335,22.05919476,0,0,92.372714,71.48259139,157.54388762,139.11125366,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,39333,3.98377203,548,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.08773183,13.65385045,10.39141071,6.92174676,5.1939389,3.69555063,592.51159243,4281.2202381,4284.96890454,4280.37973332,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,5,0,4,0,12,0,0,12,9,20,28,0,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,64,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,4,3,16,4.96103896,0.97735747,0,31.83316463,73.27773511,13.73124643,5.01084028,0,0,0,0,0,0,0.9,0.5,0.5,0,0,0,1.8,0.78944272,0.4309017,0.3618034,0,0,0,6.4,3.21137562,3.21016722,3.21079343,2.37875316,2.48433661,17,3.02371578,2,4.5,3,0,0,0,5.75071812,0.32,-3.10112042,44,0.75,68,7,22,1,1.2927051,0.9697417,3.98245215,0.72192809,0,0,0,0,0,0,0,123.85298645,1.75,2.52083333,0.96,1.67332005,1.6,0.75,0,0,0,0,0,0,0,0,0,12.5,5.04166667,0,1.31950791,1.17647059,1.38629436,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,31.83316463,73.27773511,-2.14128282,1,11,16,0.72192809,6,0,0,0,116,0.8,32,4.5,2,3,0,0,0,0,5.5,2.88405377,3,0,0,0,0,0,0,0,0,0,0.5,3.9472136,1.7236068,2.17082039,0,0,0,123.85298645,15.125,15.1302682,15.1275376,20.180798,19.33587089,3.97235687,0.6,0,0,0,1.26491106,12.64911064,7,0,0,0,0,0,23,5,45,0,23,13,1,7,-2,1,2,1,0.0093018,-10.284,0,119.29,431.877,0,1.62014681790517E-06,451.076,100.386,100,732.276,637.58,-1.612,-8.107,1.998,-0.881,21.395,8.538,29.971,12.998,-10.698,68.993,1049.058,0,46.815,46.815,6.9,0,0,2,0.7265784,1978.678,1,-6.628,2.665,4,0,-9.019,1.218,1.223,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,12
172,M334,"2,2-dimethylpropyl (3R,5R)-7-[2-(4-fluorophenyl)-3- phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H- pyrrol-1-yl]-3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,15,recombinant,LC-UV,0,1,0,CC(C)(C)COC(=O)C[C@H](O)C[C@H](O)CCn(c(-c1ccc(F)cc1)c2-c3ccccc3)c(C(C)C)c2C(=O)Nc4ccccc4,0,6.62,-6.90226412,6.2194703151,-2.22177505,2.531,1.376,2.535,False,1.231943,1.3487789774,-0.506897,4.161084,-0.649848,0.595556,-0.503705,1.099261,46,23,49,23,5456,2,4,1429,683,236,33082,4,71,29,16,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,32590,272,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,23,224,304,7880,34.78872267,15.47387666,9.47301536,96.08619897,337.44222659,152.54148351,65.67244093,9.01496204,10.40303647,10.99134296,10.55059766,0,16.97040092,0.72678579,0.44561686,0.30168032,0.17608536,0.10909476,0.06935931,14.84782609,0.59336606,0.32236896,0.19189487,0.0892696,0.04703275,0.02569754,342.60869565,1.87790657,1.87641447,1.87798928,1.46540204,1.53293839,0,1.53019121,21.83522621,33.43214617,20.81594186,14.9672555,12.87318203,10.88941089,161.83559352,1.94801512,383.90499557,602,0.46134648,84636,220.5395234,43044,14,0.96710688,11.70253052,116.06932826,0,0,0,0,0,0,0,0,709.67269006,2.40244479,7.175318,64.90548204,8.69271448,7.61352657,0.21428571,0.00680934,0.06119163,0.05790297,0.04851166,0.02310688,0.01849125,0.01273811,0.01120772,0.0071012,136.04073782,61.05032989,0.5,1.9757219,1.80983607,31.32295719,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,31.34200671,22.05919476,0,0,124.20587863,67.76545897,216.37482252,168.37965043,0.9,99.5,6995.8,3.19453091,114.12274393,1,0,1,52378,5.90422039,580,33.43214617,21.83522621,20.81594186,14.9672555,12.87318203,10.88941089,6.98471632,91.95042985,30.24795184,10.5,0.41536986,4.22222222,4.11111111,3.92944444,2.12583333,1.79365079,1.24833475,0.95265653,0.53969136,1.6E-07,27.29483861,15.79607897,13.24074601,7.58791588,5.54986463,4.03451385,709.67269006,6474.69642857,6479.9849556,6474.10851274,8432.60875042,8041.81634319,39.70069551,0.58299689,0.31300331,0.17574814,0.10808864,5.02653878,491.55664092,628.33125076,46,516.712,100.79,7.8183,270.6013459962,557.2457239879,41,451.12,114.62,4.9789,238.4573239469,88.088815004,6,81.056,20.23,1.0248,38.9932532376,6.3259532321,5.5655349388,6.8333333333,5.6658428077,4.8584113973,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.74175853,13.41554561,7.29503614,73.99219809,247.88055034,156.25861594,65.46485005,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56311541,0.31031478,0.170351,0.08761705,0.04637445,0.02496994,262.53658537,2.05370219,2.05197215,2.05395629,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,131.97246734,1.69185009,284.16501643,579,0.42521354,69477,191.42978133,24904,14.25,0.93094435,9.7317541,98.71868117,0,17.1500058,0,0,0,0,0,0,575.36158663,3.05798808,7.04239741,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,60.02971934,0.56097561,2.00641681,1.84962406,28.55036847,1,63.12454584,12.90952641,0,18.2368754,0,0,15.67100335,22.05919476,0,0,92.372714,71.48259139,157.54388762,139.11125366,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,39333,3.98377203,548,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.08773183,13.65385045,10.39141071,6.92174676,5.1939389,3.69555063,592.51159243,4281.2202381,4284.96890454,4280.37973332,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,6,0,5,0,20,0,0,24,16,24,57,0,3,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,106,22,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,0,6,6,28,5.96103896,1.60635947,5.29875826,39.24400668,89.56167625,12.15539682,5.01084028,0,0,0,0,0,0,0.86785113,0.51213203,0.41631622,0.35355339,0,0,2.66666667,0.77572006,0.43395623,0.38839629,0.15811388,0,0,9.33333333,3.29387794,3.29308974,3.29349822,2.68875185,2.77277262,18,3.16848987,2.56066017,5.20710678,2.91421356,1.06066017,0,0,8.23904679,0.44444444,-4.43414978,48,0.6952381,133,9.5,44,1,1.30186869,1.59592856,5.76042248,1.25162917,0,0,0,0,0,0,0,145.97192003,1.22916667,2.40277778,1.55555556,2,1.86666667,0.6,0,0.0952381,0,0,0,0,0,0,0,16.07106781,4.80555556,0,1.41421356,1.26315789,2.07944154,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,31.83316463,-3.71713243,80.68857716,16.28394114,0.5,13,28,0.91829583,7.83333333,0,0,0,178,1.37212871,30,5.20710678,2.56066017,2.91421356,1.06066017,0,0,0,7.08333333,3.67738297,3,0,0.66666667,0,0,0,0,0,0,0,0.35355339,4.65432038,2.16978116,2.71877405,0.47434165,0,0,145.97192003,26.875,26.8817734,26.87826262,33.37531172,32.28897686,5.30794855,0.59166667,0.2,0,0,1.43020607,17.6388095,7,0,0,0,0,0,23,5,46,0,23,14,1,4,-2,1,2,1,0.0099317,-10.573,0,143.851,381.314,0,1.2633E-05,413.195,104.13,96.189,428.314,345.345,-1.788,-7.217,1.924,-1.371,20.508,8.208,30.536,12.526,-9.326,67.17,982.522,0,44.163,44.163,6.9,0,0,2,0.7704189,1958.196,1,-7.538,2.638,4,1,-8.427,1.188,1.173,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,12
173,M335,"1,1,1,3,3,3-hexafluoropropan-2-yl (3R,5R)-7-[2-(4- fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5- (propan-2-yl)-1H-pyrrol-1-yl]-3,5- dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,3.38,recombinant,LC-UV,0,1,0,FC(F)(F)C(C(F)(F)F)OC(=O)C[C@H](O)C[C@H](O)CCn(c(-c1ccc(F)cc1)c2-c3ccccc3)c(C(C)C)c2C(=O)Nc4ccccc4,0,6.16,-7.21090126,7.8828916649,-6.88233376,2.553,1.397,2.687,False,1.232354,1.3537534857,-0.522357,4.183758,-0.723282,0.605029,-0.472608,1.077637,50,23,53,23,6640,2,4,1575,758,260,41754,4,81,33,19,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,41194,302,0,0,0,0,0,0,0,150,0,0,0,0,171,0,4,74,0,0,0,0,293,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,23,267,276,9995,38.33627936,16.04125804,9.83418635,59.47697191,260.83983908,156.25861594,65.67244093,9.01496204,115.46574879,10.99134296,10.55059766,0,16.97040092,0.73604779,0.44277871,0.30177851,0.17167326,0.11045953,0.06925427,15.16,0.53865738,0.29435465,0.15548736,0.08174349,0.04312655,0.02407467,399.8,1.84231717,1.84000685,1.84387573,1.35287637,1.43300881,0,1.51701866,23.46727138,36.80238966,23.23694548,16.30896012,14.58065742,11.35770019,211.74167431,2.0992,455.64728761,914,0.51077709,166656,248.63272744,58386,23,0.88306395,12.29924299,129.61780277,0,0,0,0,0,0,0,0,705.24092024,7.16572695,7.11969265,70.248,9.33621433,8.15918367,0.24528302,0.0066446,0.06926407,0.06927298,0.0455731,0.02315657,0.01958561,0.01278176,0.01223116,0.00698423,150.24125712,113.17917077,0.46,1.93923649,1.75438596,33.11471666,1,30.30353669,12.90952641,0,18.2368754,11.71555712,4.81731818,40.35696875,22.05919476,105.06271232,0,92.372714,71.48259139,143.09708741,152.82683781,0.9,116.5,9002.8,3.20321569,126.25755602,1,0,1,83494,7.03406082,758,36.80238966,23.46727138,23.23694548,16.30896012,14.58065742,11.35770019,6.98471632,101.28119223,36.34974443,13,0.43189879,5.33333333,5.61111111,4.32944444,2.2925,1.99773243,1.34208475,1.10080467,0.57969136,6E-08,26.93286894,15.6007964,11.97252677,7.76563182,5.69270477,3.94824601,705.24092024,8249.07738095,8261.36929644,8238.66727372,11613.03513747,10888.48062034,42.41861546,0.59269048,0.32345511,0.18322521,0.1035582,5.1973722,552.81989474,708.24341976,50,533.304,100.79,8.2654,282.8646741849,557.2457239879,41,451.072,114.62,4.9789,238.4573239469,168.000984004,10,97.816,20.23,1.4719,51.2565814264,3.3169194055,4.6114337123,4.1,5.6658428077,3.3826346899,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.74175853,13.41554561,7.29503614,73.99219809,247.88055034,156.25861594,65.46485005,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56311541,0.31031478,0.170351,0.08761705,0.04637445,0.02496994,262.53658537,2.05370219,2.05197215,2.05395629,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,131.97246734,1.69185009,284.16501643,579,0.42521354,69477,191.42978133,24904,14.25,0.93094435,9.7317541,98.71868117,0,17.1500058,0,0,0,0,0,0,575.36158663,3.05798808,7.04239741,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,60.02971934,0.56097561,2.00641681,1.84962406,28.55036847,1,63.12454584,12.90952641,0,18.2368754,0,0,15.67100335,22.05919476,0,0,92.372714,71.48259139,157.54388762,139.11125366,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,39333,3.98377203,548,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.08773183,13.65385045,10.39141071,6.92174676,5.1939389,3.69555063,592.51159243,4281.2202381,4284.96890454,4280.37973332,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,10,0,9,0,72,0,0,57,35,48,273,0,12,7,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,402,51,0,0,0,0,0,0,0,48,0,0,0,0,0,0,0,0,0,0,0,0,18,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,0,15,10,111,9.57142857,2.31421981,2.81346485,2.63477962,12.95928874,15.87252925,5.01084028,0,105.06271232,0,0,0,0,0.85773503,0.46163339,0.36358258,0.21650635,0.14433757,0,3.5,0.42923507,0.21882695,0.09905077,0.05167474,0.02061965,0,22.2,5.0025646,4.95428214,5.08730872,2.15762582,2.56060749,54,4.23113219,4.15470054,8.57735027,5.45373864,2.59807621,1.29903811,0,23.46516744,0.6,-10.1581629,360,0.83819444,4057,22.75,216,10,0.65648086,2.21503896,13.38635699,1.15677965,0,0,0,0,0,0,0,141.54015021,6.87673611,2.97511574,3.52,2.67083008,2.46666667,0.61111111,0,0.13333333,0.09375,0,0,0,0,0,0,30.0055535,38.64583333,0,1.47273336,1.27659574,3.87120101,0,15.87252925,0,0,7.6456199,0,4.81731818,0,0,105.06271232,0,0,0,0,8.14197057,1,30,111,1.29546184,16.9,0,0,0,1706,1.91651514,207,8.57735027,4.15470054,5.45373864,2.59807621,1.29903811,0,0,14.64583333,7.65449301,5.5,0,2,1.125,0,0,0,0,0,0,0.14433757,4.2923507,1.96944258,1.48576156,0.62009686,0.18557687,0,141.54015021,91.875,92.8992942,90.12433321,231.30237915,192.50637737,9.55534151,0.65,0.2952381,0.08571429,0,1.77516297,45.98505863,7,0,0,0,0,0,23,5,50,0,23,13,1,8,-2,1,2,1,0.0092259,-12.227,0,125.374,231.782,0,1.29137274939234E-07,449.945,103.33,100,641.172,7217.83,-1.19,-8.109,2.061,-0.997,20.319,9.417,31.432,13.124,-11.742,69.892,1057.685,0,250.583,250.583,6.9,0,0,2,0.7261593,2001.403,1,-6.622,2.687,4,1,-6.37,1.222,1.261,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,12
174,127035161,"4-methoxyphenyl (3R,5R)-7-[2-(4-fluorophenyl)-3- phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H- pyrrol-1-yl]-3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,5.17,recombinant,LC-UV,0,1,0,COc(cc1)ccc1OC(=O)C[C@H](O)C[C@H](O)CCn(c(-c2ccc(F)cc2)c3-c4ccccc4)c(C(C)C)c3C(=O)Nc5ccccc5,0,6.6893853978,-6.00481701,7.4320234795,-6.97878027,2.547,1.392,2.648,False,1.235,1.3605992834,-0.396819,4.178251,-0.669472,0.59914,-0.469679,1.068819,49,29,53,29,6554,2,5,1800,840,252,43032,5,78,31,16,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,0,29,41138,294,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,104,0,0,0,0,78,0,117,0,0,0,0,0,0,0,0,0,0,0,0,0,22,11,29,262,404,9696,35.41192251,16.47468738,8.97006035,69.02909678,303.58276224,191.83391806,65.67244093,17.50460451,10.40303647,21.78840692,10.55059766,0,16.97040092,0.71255661,0.44600508,0.29105902,0.1774684,0.11157721,0.06956166,17.14285714,0.56745676,0.30739083,0.16669865,0.08645124,0.04588412,0.024667,395.75510204,1.57699902,1.57575436,1.57700228,1.19962868,1.2582625,0,1.27700106,23.63826935,34.91527384,21.24730845,16.85949768,14.61661392,11.96460508,147.02257491,2.18658892,576.77544667,684,0.41586474,119721,239.50859295,57943,16.5,0.9221725,11.90612965,126.72469397,0,0,0,0,0,0,0,0,707.33526449,2.47348184,7.21693262,73.75093711,9.50250594,8.24489796,0.17924528,0.00654238,0.05783866,0.05430912,0.0454845,0.02453605,0.01736873,0.01325359,0.01051028,0.00677616,147.88259998,65.34687659,0.59183673,2.03883194,1.89677419,34.90647613,1,39.31849873,12.90952641,0,18.2368754,9.08077751,0,39.83164917,22.05919476,0,0,92.372714,107.05789352,155.2839919,211.1841431,1,106.5,8462.13333333,3.38409301,122.67698756,1,0,1,68890,6.85985843,668,34.91527384,23.63826935,21.24730845,16.85949768,14.61661392,11.96460508,8.77647579,98.90262466,27.86984365,9.5,0.43179676,4.22222222,4.23611111,3.91166667,2.30638889,1.77160998,1.33861253,0.95643582,0.53531636,3E-08,27.8053812,16.29171423,12.16900145,8.21286798,6.01081953,4.24272407,707.33526449,7852.60714286,7859.032572,7852.27337175,10525.32925123,10007.29892496,42.06968948,0.57485423,0.32860146,0.18671629,0.1098528,5.37874484,537.61948282,664.294865252,49,538.136,110.02,7.8432,285.3122169741,557.2457239879,41,451.488,114.62,4.9789,238.4573239469,124.052429496,9,102.576,29.46,1.4008,53.7041242156,4.4920178206,4.4014974263,4.5555555556,3.8906992532,3.5543260994,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.74175853,13.41554561,7.29503614,73.99219809,247.88055034,156.25861594,65.46485005,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56311541,0.31031478,0.170351,0.08761705,0.04637445,0.02496994,262.53658537,2.05370219,2.05197215,2.05395629,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,131.97246734,1.69185009,284.16501643,579,0.42521354,69477,191.42978133,24904,14.25,0.93094435,9.7317541,98.71868117,0,17.1500058,0,0,0,0,0,0,575.36158663,3.05798808,7.04239741,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,60.02971934,0.56097561,2.00641681,1.84962406,28.55036847,1,63.12454584,12.90952641,0,18.2368754,0,0,15.67100335,22.05919476,0,0,92.372714,71.48259139,157.54388762,139.11125366,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,39333,3.98377203,548,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.08773183,13.65385045,10.39141071,6.92174676,5.1939389,3.69555063,592.51159243,4281.2202381,4284.96890454,4280.37973332,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,9,6,9,6,36,0,1,77,40,40,319,1,9,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,381,43,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,6,3,6,16,12,90,6.26566416,2.61994502,1.52155537,12.18690449,55.7022119,35.57530213,20.35804995,9.01496204,0,10.79706396,0,0,0,0.74335938,0.48063317,0.321286,0.2260649,0.14478029,0.09812667,4.44444444,0.57387366,0.29526072,0.15436594,0.08936859,0.04851841,0.02481814,20,3.15582713,3.15400858,3.15495088,2.0475225,2.1737192,0,2.18040175,4.3256985,6.69023444,3.53414595,2.71277874,1.73736354,1.37377345,8.06026716,0.9382716,0,130,0.47539141,1106,19.06666667,187,3.5,0.88578215,1.82396618,11.63866711,0,0,0,0,0,0,0,0,143.63449446,1.40666667,2.79663265,3.33333333,2.80871659,2.5,0.22222222,0,0.08080808,0.02777778,0.08555556,0.05902778,0,0,0,0,27.64689636,8.30937642,0.66666667,1.87614254,1.74193548,5.66296048,1,24.36217171,0,0,5.01084028,0,0,0,0,0,0,0,35.57530213,12.18690449,66.49927586,1,20,68,1.9749375,14.74761905,1,0,1,764,1.54421612,116,6.69023444,4.3256985,3.53414595,2.71277874,1.73736354,1.37377345,1.79175947,13.10777778,4.1755441,2,0,0.88888889,0.25,0.34222222,0.11805556,0,0,0,0,0.05892557,5.16486296,2.65734644,1.6980253,1.07242307,0.58222095,0.34745394,143.63449446,62.75,62.79365079,62.77102579,104.64089776,97.64007308,8.90921248,0.55185185,0.30821956,0.13610636,0.07842346,2.05583632,39.74578272,8,0,0,0,0,0,29,6,49,0,29,14,1,9,-2,1,2,1,0.0107886,-11.162,0,112.604,307.737,0,1.97172041333369E-05,601.186,114.196,100,847.374,746.525,-1.578,-8.785,1.874,-0.133,22.943,8.639,31.981,15.031,-10.395,72.373,1068.34,0,46.812,46.812,8.15,0,0,2,0.7289294,2043.358,1,-6.846,2.673,4,1,-7.349,1.233,1.245,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,1,12
175,25066266,"phenyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4- (phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]- 3,5-dihydroxyheptanoate",0,Structure-activity relationship of atorvastatin derivatives for metabolic activation by hydrolases,TRAIN,none,10.89,recombinant,LC-UV,0,1,0,c1ccccc1OC(=O)C[C@H](O)C[C@H](O)CCn(c(-c2ccc(F)cc2)c3-c4ccccc4)c(C(C)C)c3C(=O)Nc5ccccc5,0,6.0293520382,-7.36496067,10.2834518524,-6.50400162,2.544,1.388,2.639,False,1.233084,1.3618595118,-0.282255,4.178129,-0.700411,0.608234,-0.468,1.076234,47,29,51,29,5779,2,5,1574,733,242,37674,5,74,30,15,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,0,29,35872,282,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,20,10,29,235,336,8412,33.50455907,15.62346656,8.49495239,56.84219229,286.97592558,200.72774359,65.67244093,8.48964246,10.40303647,16.38987494,10.55059766,0,16.97040092,0.70931752,0.44522388,0.2922335,0.17626995,0.11152773,0.06973484,15.59574468,0.56328688,0.30918938,0.16866465,0.08677625,0.04610699,0.02496834,357.95744681,1.61943397,1.61814665,1.61948353,1.25371795,1.31263235,0,1.30837294,22.70641769,33.33792357,20.45634466,16.04056578,14.16402112,11.5759833,137.18454238,2.00452694,522.25657548,640,0.3984266,102523,227.66836015,47033,15.5,0.92756813,11.1373906,119.5051295,0,0,0,0,0,0,0,0,673.02185486,2.44527453,7.19112634,66.9298325,8.90145453,7.78168363,0.16666667,0.00632919,0.05396825,0.05640015,0.04434404,0.02378623,0.01689977,0.01309242,0.01030742,0.00663245,141.17613499,61.49344813,0.61702128,2.05302898,1.91836735,33.80786384,1,30.30353669,12.90952641,0,18.2368754,9.08077751,0,39.83164917,22.05919476,0,0,119.05419059,89.27024246,143.09708741,189.17877447,1,101.5,7361.46666667,3.26117502,117.68753903,1,0,1,59432,6.18671922,632,33.33792357,22.70641769,20.45634466,16.04056578,14.16402112,11.5759833,8.77647579,94.95307562,24.94219441,8.5,0.3987389,3.77777778,4.17361111,3.68055556,2.18833333,1.68997732,1.28305697,0.9070531,0.50406636,5E-08,26.47448318,15.7686582,11.80652531,7.89663851,5.85558803,4.14474485,673.02185486,6813.79166667,6819.38816581,6813.25426863,8941.84102043,8520.02237228,40.53328949,0.57378419,0.32490926,0.18861911,0.11078762,5.23588589,511.95126536,634.284300568,47,516.336,100.79,7.8346,273.8337296302,557.2457239879,41,451.272,114.62,4.9789,238.4573239469,94.041864812,7,80.376,20.23,1.3922,42.2256368717,5.9255069548,5.6145117946,5.8571428571,5.6658428077,3.5762821434,41,23,44,23,3712,2,4,1047,500,210,22763,4,65,26,14,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,0,0,0,23,22391,245,0,0,0,0,0,0,0,0,0,0,0,0,15,0,4,74,0,0,0,0,59,0,68,0,0,0,0,0,0,0,0,0,0,0,0,0,16,8,23,172,226,5382,29.74175853,13.41554561,7.29503614,73.99219809,247.88055034,156.25861594,65.46485005,0,10.40303647,10.99134296,10.55059766,0,16.97040092,0.71994958,0.44660852,0.29516855,0.1727741,0.10887294,0.06701544,12.19512195,0.56311541,0.31031478,0.170351,0.08761705,0.04637445,0.02496994,262.53658537,2.05370219,2.05197215,2.05395629,1.65089153,1.72247826,0,1.61732346,19.6507748,29.51793261,18.00528169,13.64915425,12.19376969,9.9182856,131.97246734,1.69185009,284.16501643,579,0.42521354,69477,191.42978133,24904,14.25,0.93094435,9.7317541,98.71868117,0,17.1500058,0,0,0,0,0,0,575.36158663,3.05798808,7.04239741,49.25877454,7.36057394,6.56341463,0.18181818,0.00725165,0.0582878,0.05940171,0.04599259,0.02427376,0.01701926,0.01332399,0.0104962,0.0073484,122.60313132,60.02971934,0.56097561,2.00641681,1.84962406,28.55036847,1,63.12454584,12.90952641,0,18.2368754,0,0,15.67100335,22.05919476,0,0,92.372714,71.48259139,157.54388762,139.11125366,1,89.5,4632.8,3.00035193,101.81972031,1,0,1,39333,3.98377203,548,29.51793261,19.6507748,18.00528169,13.64915425,12.19376969,9.9182856,6.98471632,82.20786101,24.73062031,8,0.39884093,3.55555556,3.86111111,3.44944444,2.01472222,1.54875283,1.18583475,0.82919974,0.49969136,6.3E-07,23.08773183,13.65385045,10.39141071,6.92174676,5.1939389,3.69555063,592.51159243,4281.2202381,4284.96890454,4280.37973332,5388.44740035,5152.78619778,35.74722721,0.5760453,0.32054762,0.18722559,0.10998356,4.64455829,429.7393674,7,6,7,6,14,0,1,45,23,30,157,1,5,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,193,31,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,3,6,10,5,42,4.34358289,1.75688628,1.01710099,0,39.09537524,44.46912766,20.35804995,0,0,5.39853198,0,0,0,0.73041203,0.48483526,0.34289777,0.23673086,0.1633391,0.11263095,3.28571429,0.54770928,0.30489863,0.16694364,0.0945242,0.05349926,0.03026756,12,3.13660703,3.13588191,3.1362577,2.58195651,2.65904071,0,2.12291795,3.39384685,5.11288418,2.74318216,1.89384685,1.30671282,0.90104757,4.85630867,0.40816327,0,86,0.34702381,500,12.91666667,71,2.5,0.91469589,1.09016874,7.53118247,0,0,0,0,0,0,0,0,109.32108483,1.34490741,2.63222222,1.14285714,2.1821789,2,0.14285714,0,0.05555556,0.0375,0.11111111,0,0,0,0,0,20.94043137,5.26444444,0.85714286,1.91947122,1.82608696,4.56434819,1,15.34720967,0,0,5.01084028,0,0,0,0,0,0,26.68147659,17.78765106,0,44.49390722,0.33333333,15,29.33333333,0.86312057,10.6,1,0,1,378,0.97548959,80,5.11288418,3.39384685,2.74318216,1.89384685,1.30671282,0.90104757,1.79175947,9.61805556,2.22930781,1,0,0.44444444,0.1875,0.11111111,0,0,0,0,0,0.10206207,3.83396494,2.1342904,1.33554916,0.7561936,0.4279941,0.24214049,109.32108483,28.625,28.6332786,28.62898765,36.56982544,35.24208283,6.52942729,0.53809524,0.27356532,0.12573389,0.06155254,1.85722649,26.45413665,7,0,0,0,0,0,29,5,47,0,29,13,1,7,-2,1,2,1,0.0102201,-10.851,0,93.207,215.568,0,0.0001302912,668.39,101.127,100,1294.242,1179.982,-1.247,-8.965,1.826,0.365,22.328,8.595,30.651,14.731,-10.053,69.994,1023.98,0,46.815,46.815,7.4,0,0,2,0.7376259,1951.838,1,-6.634,2.668,4,1,-7.397,1.203,1.281,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,0,12
176,M338,PD_2k,0,E-selectin antagonist prodrugs with enhanced pharmacokinetic profile,TRAIN,none,2.15,recombinant,LC-MS,0,1,0,C1CCC1COC(=O)[C@H](CC2CCCCC2)O[C@@H]3[C@@H](O)[C@@H](O[C@H](O)[C@@H]3O)O[C@H]4[C@@H](CCCC4)O[C@@H]([C@@H](O)[C@@H]5O)O[C@@H](O)[C@H]5O,0,5.0892301972,-9.94641876,18.0912582758,-7.16241741,3.339,1.439,2.58,False,1.233905,1.3505561299,0.701981,5.198056,-0.627588,0.563931,-0.469772,1.033703,44,28,48,28,4304,13,5,1394,648,232,32932,5,73,31,16,0,0,0,0,0,0,0,0,0,0,0,0,1,0,4,0,0,0,0,28,31166,274,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,658,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,28,232,232,7256,34.50191394,15.84138159,8.56249086,108.83524151,350.10473442,127.95022167,107.52907095,9.01496204,0,0,0,0,0,0.71317591,0.43993961,0.28336285,0.18793004,0.11492828,0.07348092,14.72727273,0.56927232,0.3400885,0.1931266,0.10960462,0.06190107,0.03490541,329.81818182,1.43242428,1.4310995,1.43178584,0.78082243,0.84390216,0,1.23911458,21.1171013,31.37973993,19.26867411,16.91370397,12.29732619,10.06688634,158.77330196,2.25206612,472.62153104,634,0.44601887,84827,204.57581452,40032,14.5,1.0202655,12.42177237,110.42388551,0,0,0,0,0,0,0,0,703.43423059,3.11762206,6.21796146,56.43801653,8.77291623,7.67019027,0.1875,0.00694131,0.08585859,0.04623288,0.04650083,0.02242868,0.01766413,0.01376186,0.01054554,0.00858507,136.31214113,100.37499145,0.63636364,2.04329209,1.88571429,31.44074023,1,167.8240749,18.18207847,16.84251692,35.07588198,9.08077751,0,15.67100335,0,0,0,46.67993953,31.29282222,227.9751759,134.80995981,0.9,102,6253.5,3.24447453,108.16844403,1,0,1,50518,6.24575597,528,31.37973993,21.1171013,19.26867411,16.91370397,12.29732619,10.06688634,8.55333224,87.86304137,25.93975808,9,0.43730232,5.66666667,3.375,3.11555556,1.65972222,1.46612245,1.12847222,0.80146133,0.618125,1.5E-07,25.04798218,16.32424801,13.13260882,9.86441606,6.62341445,4.7820411,703.43423059,6282.125,6287.85905857,6284.88699107,11507.87281796,10644.23660171,38.57342313,0.5902868,0.35360795,0.17062478,0.09447655,5.09300868,461.43100227,634.32005628,44,482.864,214.06,-0.4478,256.6958463201,565.2501795719,39,422.792,227.89,-3.0412,225.5576554244,86.07316494,6,75.784,20.23,0.7788,37.9874220841,6.5670895216,5.5789084767,6.5,11.26495304,-3.9049820236,39,24,42,24,3085,13,4,1142,540,204,22822,4,67,27,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,24,22070,241,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,658,0,0,0,0,0,0,0,0,0,0,0,0,0,18,9,24,189,193,5228,30.95975149,13.78406234,7.45553214,100.01049793,276.82699931,127.95022167,107.32148007,0,0,0,0,0,0,0.72479117,0.44193949,0.2860188,0.18730093,0.11407624,0.07323629,13.84615385,0.55492833,0.32882924,0.18374459,0.10352376,0.06056847,0.03485902,268.1025641,1.62906296,1.62752583,1.62832218,0.88575556,0.95727719,0,1.40500851,18.5614584,28.26685576,17.16112783,14.79677353,11.06539513,9.15453604,152.64690694,2.11439842,285.8643577,609,0.4763979,68594,173.12456914,26962,14.75,0.98648771,10.94233704,94.38371981,0,17.1500058,0,0,0,0,0,0,594.95919317,3.18173572,4.97357949,44.00788955,8.10657753,7.05533063,0.20238095,0.00825559,0.08888889,0.04757463,0.04940741,0.02371795,0.02007473,0.01483586,0.01166631,0.00959559,120.64738575,98.71723998,0.61538462,1.9919982,1.81395349,26.87639204,1,191.63012201,15.80867771,16.84251692,35.07588198,0,0,0,0,0,0,40.84494709,18.56390733,170.98138193,122.361764,1,92,4441,3.21352812,94.56515042,1,0,1,38637,5.9563414,490,28.26685576,18.5614584,17.16112783,14.79677353,11.06539513,9.15453604,7.16703788,77.05165496,25.48166052,8.5,0.37975717,5.33333333,3.1875,2.96444444,1.54166667,1.42530612,0.97916667,0.65331318,0.489375,1.46E-06,21.64220478,13.810828,11.02467552,8.17837669,5.87514205,4.35737764,612.10919897,4513.5,4517.68746579,4515.51702564,8278.90024938,7658.48233861,34.97079967,0.59331502,0.3549446,0.17680384,0.10016738,4.61984264,388.10264392,6,4,6,4,16,0,1,36,19,26,102,1,3,4,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,4,136,28,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,4,7,6,29,4.12879495,1.60635947,0.73303186,25.97474938,73.27773511,15.87252925,5.01084028,0,0,0,0,0,0,0.73429623,0.48864194,0.31502534,0.22526189,0.17423086,0.14433757,3.16666667,0.64216516,0.42349544,0.28278618,0.18536797,0.11781233,0.06454972,9.66666667,2.08249722,2.08207088,2.08229184,1.74565536,1.79356848,0,2.01426621,2.93185165,4.40577739,2.20517735,1.80209514,0.69692343,0.28867513,5.25573286,0.55555556,0,50,0.44861111,214,9.75,49,1,1.27048632,1.10538814,5.86316161,0,0,0,0,0,0,0,0,120.13585403,1.08333333,2.38601852,1.55555556,2.14476106,1.93333333,0.16666667,0,0.06666667,0.10416667,0.11111111,0,0,0,0,0,18.2982167,4.77203704,0.66666667,1.90636859,1.8,3.87120101,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,5.83499244,12.72891489,64.40463603,16.28394114,1,13,23,1.45914792,8.26666667,1,0,1,212,1.5205176,36,4.40577739,2.93185165,2.20517735,1.80209514,0.69692343,0.28867513,1.38629436,7.64583333,2.06801018,1,0,0.33333333,0.3125,0.11111111,0,0,0,0,0,0.14433757,3.85299099,2.54097264,1.97950325,1.48294376,0.47124932,0.12909944,120.13585403,27.875,27.8817734,27.87826262,34.37531172,33.28897686,5.51217104,0.53333333,0.31547619,0.09074074,0.02546296,1.79776626,20.2044769,14,0,0,0,0,4,24,6,44,26,28,18,5,7,-2,1,3,0,0.0633372,-2.765,0,271.857,663.846,0,0.0155316702,0,206.189,8.822,26.175,9.644,-3.534,-5.162,-1.347,-4.802,18.836,-0.79,40.376,32.165,-2.81,55.869,935.703,0,0,0,22.4,0,0,7,0.775682,1838.589,1,-7.483,2.793,4,1,-8.184,1.321,1.315,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,9
177,M339,PD_2l,0,E-selectin antagonist prodrugs with enhanced pharmacokinetic profile,TRAIN,none,3.73,recombinant,LC-MS,0,1,0,C1CCCC1COC(=O)[C@H](CC2CCCCC2)O[C@@H]3[C@@H](O)[C@@H](O[C@H](O)[C@@H]3O)O[C@H]4[C@@H](CCCC4)O[C@@H]([C@@H](O)[C@@H]5O)O[C@@H](O)[C@H]5O,0,5.9363986558,-10.3737459,16.7746870612,-5.43876076,3.344,1.443,2.596,False,1.233905,1.3505561299,0.706393,5.198181,-0.627606,0.567059,-0.469809,1.036868,45,29,49,29,4646,13,5,1432,667,236,34932,5,74,31,16,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,0,0,0,29,33104,278,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,658,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,29,240,231,7723,35.47515244,16.51892273,8.99900481,114.67023395,366.38867555,127.95022167,107.52907095,9.01496204,0,0,0,0,0,0.71304104,0.44116533,0.28438011,0.18861213,0.1162412,0.07389216,14.82222222,0.57233531,0.343352,0.19545163,0.11114743,0.06558127,0.03587169,343.24444444,1.43223465,1.43092426,1.43160315,0.78387455,0.84689931,0,1.24079604,21.6171013,32.08684671,19.6222275,17.16370397,13.01901403,10.27101049,164.63191959,2.28641975,493.21283955,638,0.43660945,88225,211.24184365,43266,14.5,1.030056,13.02247338,113.71293009,0,0,0,0,0,0,0,0,725.55316417,3.11899947,6.33020636,58.97185185,8.92216625,7.8010101,0.18367347,0.00679913,0.08373591,0.04438814,0.04543301,0.02245185,0.01772869,0.01337261,0.01063026,0.00839638,139.31214113,101.22055501,0.64444444,2.04231994,1.88811189,32.13388741,1,167.8240749,18.18207847,16.84251692,35.07588198,9.08077751,0,15.67100335,0,0,0,52.51493197,31.29282222,244.25911704,134.80995981,0.9,104,6668,3.26489755,111.11974281,1,0,1,53155,6.34540975,532,32.08684671,21.6171013,19.6222275,17.16370397,13.01901403,10.27101049,8.77647579,90.16991117,26.32915248,9,0.46913988,5.77777778,3.28472222,3.08944444,1.68388889,1.50693878,1.12329932,0.82916037,0.638125,1.1E-07,25.75508896,16.82424801,13.48616221,10.11441606,7.34510229,4.98616524,725.55316417,6697.25,6703.29337712,6700.16098416,12215.06733167,11302.78745432,39.27711942,0.58828042,0.35167592,0.17740132,0.09440319,5.14732839,475.4320664,648.335706344,45,494.416,214.06,-0.0577,263.0607884345,565.2501795719,39,422.792,227.89,-3.0412,225.5576554244,100.088815004,7,87.048,20.23,1.1689,44.3523641985,5.6474859808,4.8569984376,5.5714285714,11.26495304,-2.6017623407,39,24,42,24,3085,13,4,1142,540,204,22822,4,67,27,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,24,22070,241,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,658,0,0,0,0,0,0,0,0,0,0,0,0,0,18,9,24,189,193,5228,30.95975149,13.78406234,7.45553214,100.01049793,276.82699931,127.95022167,107.32148007,0,0,0,0,0,0,0.72479117,0.44193949,0.2860188,0.18730093,0.11407624,0.07323629,13.84615385,0.55492833,0.32882924,0.18374459,0.10352376,0.06056847,0.03485902,268.1025641,1.62906296,1.62752583,1.62832218,0.88575556,0.95727719,0,1.40500851,18.5614584,28.26685576,17.16112783,14.79677353,11.06539513,9.15453604,152.64690694,2.11439842,285.8643577,609,0.4763979,68594,173.12456914,26962,14.75,0.98648771,10.94233704,94.38371981,0,17.1500058,0,0,0,0,0,0,594.95919317,3.18173572,4.97357949,44.00788955,8.10657753,7.05533063,0.20238095,0.00825559,0.08888889,0.04757463,0.04940741,0.02371795,0.02007473,0.01483586,0.01166631,0.00959559,120.64738575,98.71723998,0.61538462,1.9919982,1.81395349,26.87639204,1,191.63012201,15.80867771,16.84251692,35.07588198,0,0,0,0,0,0,40.84494709,18.56390733,170.98138193,122.361764,1,92,4441,3.21352812,94.56515042,1,0,1,38637,5.9563414,490,28.26685576,18.5614584,17.16112783,14.79677353,11.06539513,9.15453604,7.16703788,77.05165496,25.48166052,8.5,0.37975717,5.33333333,3.1875,2.96444444,1.54166667,1.42530612,0.97916667,0.65331318,0.489375,1.46E-06,21.64220478,13.810828,11.02467552,8.17837669,5.87514205,4.35737764,612.10919897,4513.5,4517.68746579,4515.51702564,8278.90024938,7658.48233861,34.97079967,0.59331502,0.3549446,0.17680384,0.10016738,4.61984264,388.10264392,7,5,7,5,23,0,1,44,23,30,154,1,4,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,5,194,32,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,2,5,9,8,43,5.10469568,2.31487603,1.16472516,31.80974182,89.56167625,15.87252925,5.01084028,0,0,0,0,0,0,0.73041203,0.49026452,0.31984134,0.22801057,0.15762347,0.12319982,3.28571429,0.65144254,0.43442466,0.29163208,0.19254931,0.13254857,0.0833059,12.28571429,2.19663999,2.19628814,2.1964705,1.90925515,1.95133369,0,2.13996332,3.43185165,5.11288418,2.55873074,2.05209514,1.41861126,0.49279928,7.04817613,0.6122449,0,54,0.31646825,298,12.83333333,75,1,1.30327399,1.68810538,7.57454475,0,0,0,0,0,0,0,0,142.2547876,1.08333333,2.56601852,1.75510204,2.25726341,2.04761905,0.14285714,0,0.05555556,0.05555556,0.0625,0,0,0,0,0,21.2982167,5.13203704,0.71428571,1.91947122,1.82608696,4.56434819,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,11.66998488,12.72891489,80.68857716,16.28394114,1,15,34,1.44881564,10.53333333,1,0,1,286,1.49601942,40,5.11288418,3.43185165,2.55873074,2.05209514,1.41861126,0.49279928,1.60943791,9.56944444,2.37969756,1,0,0.44444444,0.22222222,0.125,0,0,0,0,0,0.10206207,4.56009777,3.04097264,2.33305664,1.73294376,1.19293716,0.33322359,142.2547876,41.625,41.6332786,41.62898765,49.56982544,48.24208283,6.59052867,0.52857143,0.3085034,0.14678648,0.03669127,1.86622974,26.49137222,14,0,0,0,0,0,29,6,45,27,29,18,5,7,-2,1,3,0,0.0610458,-3.248,0,272.795,698.031,0,0.005583194,0,206.894,10.111,25.644,9.433,-3.651,-5.378,-1.288,-4.819,19.466,-0.543,41.003,32.256,-3.246,58.049,970.826,0,0,0,22.4,0,0,7,0.762317,1893.076,1,-7.943,2.801,4,1,-7.996,1.324,1.274,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,9
178,M340,PD_2m,0,E-selectin antagonist prodrugs with enhanced pharmacokinetic profile,EXT_A,none,1.48,recombinant,LC-MS,0,1,0,C1CCCCC1COC(=O)[C@H](CC2CCCCC2)O[C@@H]3[C@@H](O)[C@@H](O[C@H](O)[C@@H]3O)O[C@H]4[C@@H](CCCC4)O[C@@H]([C@@H](O)[C@@H]5O)O[C@@H](O)[C@H]5O,0,6.03,-10.6168585,8.8595239714,-7.71485329,3.346,1.446,2.604,False,1.233905,1.3505561299,0.710575,5.199845,-0.627352,0.567837,-0.46995,1.037787,46,30,50,30,5016,13,5,1516,707,240,37128,5,77,31,16,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,0,30,35230,282,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,658,0,0,0,0,0,0,0,0,0,0,0,0,0,20,10,30,249,260,8235,36.44944309,17.20424477,9.45451749,120.50522639,382.67261669,127.95022167,107.52907095,9.01496204,0,0,0,0,0,0.71291203,0.44234203,0.2853683,0.18927939,0.11677691,0.07505781,15.36956522,0.57526512,0.34648496,0.19771022,0.1126567,0.0665653,0.0386106,358.04347826,1.42747467,1.42618768,1.42685445,0.78591467,0.84863388,0,1.23913882,22.1171013,32.79395349,19.97578089,17.41370397,13.19579073,10.88338292,170.40618745,2.36956522,514.09214445,642,0.42915115,91935,217.43222339,47012,14.5,1.03945488,13.63228567,117.07686848,0,0,0,0,0,0,0,0,747.67209774,3.12015688,6.41614386,61.9168242,9.10428046,7.95652174,0.18,0.0065579,0.08253968,0.04220779,0.04515298,0.02293494,0.01753204,0.01320252,0.01073003,0.00829327,142.31214113,101.89682514,0.65217391,2.04139049,1.89041096,32.82703459,1,167.8240749,18.18207847,16.84251692,35.07588198,9.08077751,0,15.67100335,0,0,0,58.34992441,31.29282222,260.54305817,134.80995981,1,106,7098.33333333,3.34501849,113.67461849,1,0,1,56038,6.45627601,536,32.79395349,22.1171013,19.97578089,17.41370397,13.19579073,10.88338292,8.95879735,92.16190152,26.72500439,9,0.47872666,5.77777778,3.25,3.11555556,1.74305556,1.5077551,1.13541667,0.85840262,0.646875,7E-08,26.46219574,17.32424801,13.8397156,10.36441606,7.52187898,5.59853768,747.67209774,7157.375,7163.72769568,7160.43497725,12967.26184539,12006.33830694,40.00331374,0.58636128,0.34946557,0.17646874,0.09841304,5.21946946,488.34129666,662.351356408,46,506.36,214.06,0.3324,269.4257305489,565.2501795719,39,422.792,227.89,-3.0412,225.5576554244,114.104465068,8,99.232,20.23,1.559,50.7173063129,4.9537954473,4.2606417285,4.875,11.26495304,-1.9507376523,39,24,42,24,3085,13,4,1142,540,204,22822,4,67,27,15,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,24,22070,241,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,658,0,0,0,0,0,0,0,0,0,0,0,0,0,18,9,24,189,193,5228,30.95975149,13.78406234,7.45553214,100.01049793,276.82699931,127.95022167,107.32148007,0,0,0,0,0,0,0.72479117,0.44193949,0.2860188,0.18730093,0.11407624,0.07323629,13.84615385,0.55492833,0.32882924,0.18374459,0.10352376,0.06056847,0.03485902,268.1025641,1.62906296,1.62752583,1.62832218,0.88575556,0.95727719,0,1.40500851,18.5614584,28.26685576,17.16112783,14.79677353,11.06539513,9.15453604,152.64690694,2.11439842,285.8643577,609,0.4763979,68594,173.12456914,26962,14.75,0.98648771,10.94233704,94.38371981,0,17.1500058,0,0,0,0,0,0,594.95919317,3.18173572,4.97357949,44.00788955,8.10657753,7.05533063,0.20238095,0.00825559,0.08888889,0.04757463,0.04940741,0.02371795,0.02007473,0.01483586,0.01166631,0.00959559,120.64738575,98.71723998,0.61538462,1.9919982,1.81395349,26.87639204,1,191.63012201,15.80867771,16.84251692,35.07588198,0,0,0,0,0,0,40.84494709,18.56390733,170.98138193,122.361764,1,92,4441,3.21352812,94.56515042,1,0,1,38637,5.9563414,490,28.26685576,18.5614584,17.16112783,14.79677353,11.06539513,9.15453604,7.16703788,77.05165496,25.48166052,8.5,0.37975717,5.33333333,3.1875,2.96444444,1.54166667,1.42530612,0.97916667,0.65331318,0.489375,1.46E-06,21.64220478,13.810828,11.02467552,8.17837669,5.87514205,4.35737764,612.10919897,4513.5,4517.68746579,4515.51702564,8278.90024938,7658.48233861,34.97079967,0.59331502,0.3549446,0.17680384,0.10016738,4.61984264,388.10264392,8,6,8,6,32,0,1,60,31,34,234,1,7,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,280,36,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,12,10,64,6.08665071,3.08035843,1.77667209,37.64473427,105.84561738,15.87252925,5.01084028,0,0,0,0,0,0,0.72749887,0.49148146,0.32358713,0.23020951,0.1595388,0.11051717,3.875,0.65840057,0.44262158,0.29851223,0.19829438,0.13697139,0.0945596,16,2.16812408,2.16785793,2.16799587,1.94447816,1.97803412,0,2.12501626,3.93185165,5.81999096,2.91228414,2.30209514,1.59538796,1.10517172,9.04375682,0.65625,0,58,0.3140388,418,15.78333333,122,1,1.32786474,2.34363323,9.58149245,0,0,0,0,0,0,0,0,164.37372118,1.08333333,2.69101852,2,2.53546276,2.28571429,0.125,0,0.04938272,0.02678571,0.05037037,0.0625,0,0,0,0,24.2982167,5.38203704,0.75,1.92935726,1.84615385,5.25749537,1,15.87252925,0,0,5.01084028,0,0,0,0,0,0,17.50497732,12.72891489,96.9725183,16.28394114,0.66666667,17,48.16666667,1.56127812,12.53333333,1,0,1,392,1.48102655,44,5.81999096,3.93185165,2.91228414,2.30209514,1.59538796,1.10517172,1.79175947,11.25527778,2.69673847,1,0,0.44444444,0.1875,0.15111111,0.0625,0,0,0,0,0.07216878,5.26720455,3.54097264,2.68661003,1.98294376,1.36971385,0.94559603,164.37372118,62.375,62.3847838,62.37971268,71.76433915,70.19518879,7.80444868,0.525,0.30119048,0.14525104,0.06779072,1.98858286,32.45530008,14,0,0,0,0,0,30,6,46,28,30,18,5,7,-2,1,3,0,0.0597756,-3.494,0,272.846,718.609,0,0.0030994765,0,206.534,11.416,25.615,9.422,-3.689,-5.452,-1.218,-4.82,19.899,-0.318,41.604,32.306,-3.51,59.773,991.455,0,0,0,22.4,0,0,7,0.7577377,1936.155,1,-7.487,2.806,4,1,-8.061,1.339,1.317,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,9
179,M341,DSAB,1,A highly selective near infrared fluorescentprobe for carboxylesterase 2 and its biologicalapplications,TRAIN,none,17,recombinant,Fluorescence,0,1,0,c1ccccc1C(=O)Oc(cc2)cc3c2[NH+]=C(C=C(Cl)C(=O)C4Cl)C=4C35C=CC(=O)C=C5,0,2.8272877462,-9.74869823,13.7379064635,-7.30622053,3.559,1.436,2.74,False,1.2360863603,1.3699586016,-6.839907,2.66988,-0.103007,0.597476,-0.462707,1.060183,32,25,36,28,1716,0,5,764,347,180,12888,2,62,29,13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,0,0,2,26,12096,221,0,0,0,4,0,0,0,0,0,0,0,8,0,0,0,24,0,0,0,58,0,0,46,0,0,0,0,0,0,0,0,0,0,0,0,0,14,7,30,118,144,2746,20.53412203,7.64725811,3.35445234,2.27794333,159.81647036,139.97106141,64.79492276,12.41769605,7.29445862,10.37939449,0,0,0,0.70179546,0.4274079,0.26898513,0.16818763,0.10121376,0.06281543,10.84375,0.55957292,0.29033192,0.15250387,0.08023736,0.04313462,0.02164384,171.625,1.79475896,1.77649101,1.79501994,1.3361879,1.38938334,0,1.36124688,15.38668446,22.45745468,14.52519713,12.95044733,10.93108558,9.61076126,72.20957441,1.56054688,198.20950504,470.20987654,0.49715292,35807.75308642,138.84605117,11299,11.20061728,0.87099576,4.9071791,71.19179818,0,2.27794333,0,0,0,0,0,0,394.67400369,2.26406407,5.53999884,31.203125,6.3264677,5.53629032,0.20833333,0.00702498,0.09053498,0.05241935,0.04962963,0.02705939,0.02416967,0.01669034,0.01346867,0.00782258,101.62775542,46.30413916,0.78125,2.10830101,1.94923858,23.86823724,0.4,0,4.48400064,6.48700198,17.51653947,8.51912894,9.26278376,55.50265253,2.27794333,0,0,103.76091952,53.36295319,25.08210968,110.69591399,1,69.16666667,1937.43627451,2.8439463,80.87336552,2.5,0.16,1.2,20327.7654321,3.52933973,493.22222222,23.45745468,15.96403473,15.22932128,13.77364027,11.74866626,10.05501391,8.90163893,66.25641622,16.38265615,7.5,0.18967452,4.88888889,3.25,2.97777778,1.56944444,1.23265306,0.734375,0.47140338,0.2425,6.56E-06,17.9063335,10.45194909,8.2352089,6.17827707,4.65853858,3.31150776,396.95194702,2064.36869748,2092.0602175,2063.87918904,2818.81453934,2706.55893849,29.16596637,0.59866071,0.36388841,0.19938155,0.11883961,4.07345265,325.26275229,462.0294397081,32,347.92,74.41,3.2037,192.5568056927,121.0295029799,9,100.624,40.13,0.0501,52.7521010861,358.0032249601,24,263.872,68.34,1.6901,146.6539357948,0.338068192,0.3813364055,0.375,0.5872110038,0.0296432164,9,6,9,6,50,0,1,69,36,40,315,1,9,5,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,6,375,43,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,5,3,6,14,10,88,5.83114693,2.31444473,1.29336676,17.1500058,39.09537524,44.46912766,23.98254141,0,3.36640502,0,0,0,0,0.74335938,0.47828116,0.33110064,0.21605325,0.15006945,0.10420364,4,0.5225831,0.28543688,0.15031663,0.08412428,0.04785297,0.02721442,19.55555556,3.08504174,3.08439309,3.08472926,2.57703814,2.64885458,0,2.22836211,4.30453045,6.69023444,3.64210703,2.59263896,1.80083346,1.25044362,10.84347602,0.66666667,0,149,0.39680808,1354,19.15,176,4.25,0.85631063,1.49954081,11.56168511,0,17.1500058,0,0,0,0,0,0,110.91344933,2.79574074,3.08981481,2.9382716,2.7080128,2.44444444,0.16666667,0,0.08080808,0.04861111,0.03822222,0.0625,0,0,0,0,26.98188325,12.35925926,0.66666667,1.87614254,1.74193548,5.66296048,1,32.82100915,0,0,0,0,0,0,0,0,0,44.46912766,3.36640502,0,47.4069133,0.66666667,20,69,1.5849625,14.8,1,0,1,852,1.65868925,124,6.69023444,4.30453045,3.64210703,2.59263896,1.80083346,1.25044362,1.79175947,13.1425,3.9913771,1.5,0,0.88888889,0.4375,0.19111111,0.125,0,0,0,0,0.05892557,4.70324793,2.56893189,1.65348288,1.00949133,0.57423562,0.32657307,128.06345513,63.25,63.2665572,63.2579753,79.13965087,76.48416565,8.85959585,0.55608466,0.30345765,0.13941963,0.06611223,2.04791404,39.86393557,24,19,27,22,740,0,4,366,169,138,5049,1,49,24,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,2,20,4896,172,0,0,0,4,0,0,0,0,0,0,0,8,0,0,0,17,0,0,0,38,0,0,24,0,0,0,0,0,0,0,0,0,0,0,0,0,9,5,24,62,70,1114,15.27863658,5.11750781,2.11645776,2.27794333,120.72109512,95.50193375,60.96284042,3.92805359,3.92805359,10.37939449,0,0,0,0.71083806,0.42297622,0.26555398,0.16302209,0.09566778,0.06015262,7.04166667,0.56876247,0.29268518,0.15481335,0.08148123,0.04390599,0.0217943,92.83333333,2.2199931,2.1808625,2.22113494,1.96355942,1.98504062,0,1.71099876,11.42035797,17.06011345,11.1532672,9.94434779,8.41876456,7.69953555,53.16867214,0.88888889,73.42443102,346.20987654,0.55540572,14634.41975309,95.04007937,3321,8.20061728,0.87805554,3.25785592,47.019256,0,2.27794333,0,0,0,0,0,0,295.42137096,2.17718364,5.25355395,15.16666667,4.47537546,4.03623188,0.24074074,0,0.1005291,0.05739796,0.05673759,0.03077652,0.03087635,0.01925505,0.01909241,0,77.01329986,37.15709359,0.79166667,2.07440023,1.88235294,17.51212958,0.25,15.34720967,4.48400064,6.48700198,22.52737975,0,9.26278376,31.34200671,2.27794333,0,0,77.07944293,35.57530213,21.71570465,71.60053875,0.8,52.16666667,717.70098039,2.17353321,59.49920635,4,0.21052632,1.26315789,8436.87654321,1.40019145,365.22222222,18.06011345,11.99770824,11.85739135,10.76754072,9.23634524,8.1437882,7.10987946,49.20068484,13.23909413,6.5,0,4.22222222,2.8125,2.66666667,1.35416667,1.04979592,0.42361111,0.1718317,0,0.0001575,13.65029917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180,132187185,IMMH-010,0,"Metabolism and Interspecies Variation of IMMH-010,a Programmed Cell Death Ligand 1 Inhibitor Prodrug",TRAIN,none,22,recombinant,LC-MS,0,1,0,c1ccccc1-c2cccc(c2Br)COc3c(Cl)cc(CN[C@@H](CO)C(=O)OC(C)C)c(c3)OCc4cccnc4,0,3.1995451239,-8.76015568,12.7084622988,-5.86013699,3.398,1.408,2.589,False,1.2339852714,1.3591616019,-0.534418,4.180365,-0.388887,0.622138,-0.54743,1.169568,41,24,44,24,4055,1,4,1274,604,206,27936,4,63,24,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,24,26968,237,0,0,7,0,0,0,0,0,0,0,22,14,0,0,8,64,0,0,51,32,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,19,10,24,213,223,6394,31.01053791,15.33737039,8.77528686,53.7465833,287.10061319,130.84177013,60.1109102,49.30987614,17.43626295,19.62791182,0,0,0,0.71199169,0.45114945,0.29410542,0.18929743,0.12521886,0.07871402,14.73170732,0.6144221,0.32656892,0.18263698,0.09824665,0.05336543,0.02853113,311.90243902,1.74217445,1.72745186,1.74210169,1.10877552,1.18109974,0,1.32798577,19.85057565,29.1916592,17.35221974,14.19730733,11.52013475,8.81596971,96.69913202,2.21653778,333.1247203,532.67215364,0.39521915,68883.93004115,178.26307332,35806,12.42901235,0.97970676,11.60049039,101.86580772,0,0,0,0,0,0,0,0,618.17392773,2.2291513,5.35173369,55.2266508,8.91819188,7.79756098,0.17045455,0.0059706,0.07909605,0.03869048,0.03389831,0.02365819,0.01322967,0.01226301,0.01015658,0.00780172,135.52203362,43.17833868,0.58536585,2.0347719,1.90697674,29.12573262,1,42.91741538,8.17582084,0,5.01084028,9.08077751,0,32.1505875,0,0,0,109.12867715,90.36195992,107.11942127,214.22842789,0.9,88.08333333,5431,3.25258219,95.8669407,1,0,1,42560.3388203,5.48245448,522.14814815,30.6916592,20.71660105,18.38967722,15.45041759,12.59504971,9.63100647,7.16703788,78.47406734,22.03537401,7.5,0.33435364,4.66666667,2.4375,2,1.39583333,0.83346939,0.77256944,0.61955152,0.4525,4.7E-07,25.19130622,14.36903254,10.77558194,7.36849912,4.90961912,3.19548694,618.17392773,4878.00427171,4926.34289683,4878.02391213,7679.362902,7207.14395055,36.87709917,0.57093496,0.33050451,0.17466412,0.09095079,4.99983235,394.95843874,638.118311904,41,470.92,89.91,6.7246,253.1238803051,595.0640852599,38,431.16,103.74,4.5229,233.7097424846,60.057514876,4,55.128,20.23,0.3871,26.2633690088,9.908236904,7.8210709621,9.5,5.1280276817,11.6840609662,38,24,41,24,3116,1,4,1096,517,192,22853,4,59,23,11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,24,21950,222,0,0,7,0,0,0,0,0,0,0,22,14,0,0,8,64,0,0,51,32,0,0,62,0,0,0,0,0,0,0,0,0,0,0,0,0,17,9,24,190,190,5168,27.93084617,13.62890836,7.49359761,47.03969973,230.10681922,130.84177013,59.90331931,40.29491409,17.43626295,19.62791182,0,0,0,0.70808427,0.45016412,0.29071643,0.19003083,0.12444146,0.07825459,13.60526316,0.5951041,0.31655195,0.17470865,0.09882596,0.0534323,0.02816649,272,1.75579049,1.73900932,1.75580235,1.13111414,1.20219221,0,1.32008208,18.4567288,26.90720215,15.98940368,13.49218898,10.70196575,8.29498677,85.99962949,2.09972299,285.71625197,521.67215364,0.38301813,62318.70781893,160.78413417,27446,12.67901235,0.94965584,10.01755112,92.16208798,0,17.1500058,0,0,0,0,0,0,528.10069146,3.06973263,4.20867814,48.10526316,8.41018146,7.35135135,0.15853659,0.00610694,0.08080808,0.03707627,0.03320755,0.02319182,0.01437016,0.01256474,0.00987281,0.00728316,126.9198062,43.52815701,0.63157895,2.05302658,1.93220339,27.33397315,1,74.96679699,6.47388931,0,5.01084028,0,0,8.23624965,0,0,0,109.12867715,69.13985017,58.26759786,214.02679585,0.88888889,82.08333333,4329,3.11388583,88.35026265,1,0,1,36511.37585734,5.27935669,498.14814815,28.40720215,19.3227542,17.02686116,14.74529924,11.7768807,9.11002353,7.16703788,72.57336463,19.04741506,6.5,0.29313335,4.44444444,2.1875,1.76,1.22916667,0.83346939,0.74131944,0.53313177,0.356875,1.16E-06,22.61395595,12.97862975,9.60897602,7.01664295,4.5951781,2.98564767,545.25069726,3886.16330532,3930.09522341,3885.95137647,6020.29302788,5665.15443105,34.65672208,0.57171053,0.33752525,0.17317635,0.08900814,4.79029521,357.74275512,4,0,3,0,6,0,0,9,7,12,15,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,9,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3,2,9,3.96103896,1.29875826,0,23.85688937,56.99379398,15.87252925,5.01084028,0,0,0,0,0,0,0.89433757,0.57735027,0.57735027,0,0,0,1.75,0.75614097,0.47096648,0.36458268,0,0,0,4.5,2.51291758,2.51168221,2.51232237,1.71595578,1.81098945,10,2.32379001,1.73205081,3.57735027,1.73205081,0,0,0,2.56292463,0.375,-2.24889726,36,0.5,43,4.5,12,1,1.41289943,1.28610802,2.57403127,0.81127812,0,0,0,0,0,0,0,101.73405288,1.5,2.05555556,0.75,1.58113883,1.5,0.5,0,0,0,0,0,0,0,0,0,10.96965511,4.11111111,0,1.31607401,1.2,1.09861229,0,15.87252925,0,0,5.01084028,0,0,0,0,0,0,0,21.22210975,51.48660303,8.14197057,1,9,9,0.81127812,4,0,0,0,80,1,21,3.57735027,1.73205081,1.73205081,0,0,0,0,3.75,2.03933398,1.5,0,0,0,0,0,0,0,0,0,0.57735027,3.02456386,1.41289943,1.09374805,0,0,0,101.73405288,8.375,8.378763,8.37681257,11.98628429,11.38276492,2.89383797,0.5,0,0,0,1.22474487,7.34846923,7,0,0,0,1,0,24,10,41,0,24,14,1,6,0,1,2,2,0.0074871,-9.785,0,91.913,289.217,0,4.19575936291175E-05,481.852,89.339,89.313,332.038,577.056,-0.742,-8.676,1.476,-2.234,20.348,7.371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181,23391714,CHR-2863,0,"Multifactorial resistance to aminopeptidase inhibitor prodrug CHR2863 in myeloid leukemia cells: down-regulation of carboxylesterase 1, drug sequestration in lipid droplets and pro-survival activation 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