Omics-scale polymer computational database transferable to real-world artificial intelligence applications
Paper
• 2511.11626 • Published
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(ProtocolError('Connection aborted.', RemoteDisconnected('Remote end closed connection without response')), '(Request ID: d2eba157-705f-43d0-9ffc-1eaa9559467c)')
Error code: UnexpectedError
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UUID string | monomer_ID string | ter_ID_1 string | ter_ID_2 null | smiles_list string | smiles_ter_1 string | smiles_ter_2 null | qm_method null | charge string | copoly_ratio_list float64 | copoly_type null | input_natom int64 | input_nchain int64 | ini_density float64 | temp float64 | press float64 | input_tacticity null | tacticity null | remarks string | Python_ver string | RadonPy_ver string | RDKit_ver null | Psi4_ver null | LAMMPS_ver null | preset_eq_ver string | preset_tc_ver string | check_eq bool | check_tc bool | do_TC null | smiles_1 string | monomer_ID_1 null | copoly_ratio_1 float64 | qm_method_monomer1 null | charge_monomer1 string | remarks_monomer1 null | Python_ver_monomer1 null | RadonPy_ver_monomer1 null | RDKit_ver_monomer1 null | Psi4_ver_monomer1 null | LAMMPS_ver_monomer1 null | mol_weight_monomer1 null | vdw_volume_monomer1 null | qm_total_energy_monomer1 null | qm_homo_monomer1 null | qm_lumo_monomer1 null | qm_dipole_x_monomer1 null | qm_dipole_y_monomer1 null | qm_dipole_z_monomer1 null | qm_polarizability_monomer1 null | qm_polarizability_xx_monomer1 null | qm_polarizability_yy_monomer1 null | qm_polarizability_zz_monomer1 null | qm_polarizability_xy_monomer1 null | qm_polarizability_xz_monomer1 null | qm_polarizability_yz_monomer1 null | smiles_2 null | monomer_ID_2 null | copoly_ratio_2 null | qm_method_monomer2 null | charge_monomer2 null | remarks_monomer2 null | Python_ver_monomer2 null | RadonPy_ver_monomer2 null | RDKit_ver_monomer2 null | Psi4_ver_monomer2 null | LAMMPS_ver_monomer2 null | mol_weight_monomer2 null | vdw_volume_monomer2 null | qm_total_energy_monomer2 null | qm_homo_monomer2 null | qm_lumo_monomer2 null | qm_dipole_x_monomer2 null | qm_dipole_y_monomer2 null | qm_dipole_z_monomer2 null | qm_polarizability_monomer2 null | qm_polarizability_xx_monomer2 null | qm_polarizability_yy_monomer2 null | qm_polarizability_zz_monomer2 null | qm_polarizability_xy_monomer2 null | qm_polarizability_xz_monomer2 null | qm_polarizability_yz_monomer2 null | smiles_3 null | monomer_ID_3 null | copoly_ratio_3 null | qm_method_monomer3 null | charge_monomer3 null | remarks_monomer3 null | Python_ver_monomer3 null | RadonPy_ver_monomer3 null | RDKit_ver_monomer3 null | Psi4_ver_monomer3 null | LAMMPS_ver_monomer3 null | mol_weight_monomer3 null | vdw_volume_monomer3 null | qm_total_energy_monomer3 null | qm_homo_monomer3 null | qm_lumo_monomer3 null | qm_dipole_x_monomer3 null | qm_dipole_y_monomer3 null | qm_dipole_z_monomer3 null | qm_polarizability_monomer3 null | qm_polarizability_xx_monomer3 null | qm_polarizability_yy_monomer3 null | qm_polarizability_zz_monomer3 null | qm_polarizability_xy_monomer3 null | qm_polarizability_xz_monomer3 null | qm_polarizability_yz_monomer3 null | smiles_4 null | monomer_ID_4 null | copoly_ratio_4 null | qm_method_monomer4 null | charge_monomer4 null | remarks_monomer4 null | Python_ver_monomer4 null | RadonPy_ver_monomer4 null | RDKit_ver_monomer4 null | Psi4_ver_monomer4 null | LAMMPS_ver_monomer4 null | mol_weight_monomer4 null | vdw_volume_monomer4 null | qm_total_energy_monomer4 null | qm_homo_monomer4 null | qm_lumo_monomer4 null | qm_dipole_x_monomer4 null | qm_dipole_y_monomer4 null | qm_dipole_z_monomer4 null | qm_polarizability_monomer4 null | qm_polarizability_xx_monomer4 null | qm_polarizability_yy_monomer4 null | qm_polarizability_zz_monomer4 null | qm_polarizability_xy_monomer4 null | qm_polarizability_xz_monomer4 null | qm_polarizability_yz_monomer4 null | DP float64 | n_mol float64 | n_atom string | n_atom_mean float64 | n_atom_var float64 | mol_weight string | Mn float64 | Mw float64 | Mw/Mn float64 | density float64 | Rg float64 | Scaled Rg float64 | self-diffusion float64 | Cp float64 | Cv float64 | compressibility float64 | isentropic_compressibility float64 | bulk_modulus float64 | isentropic_bulk_modulus float64 | volume_expansion float64 | linear_expansion float64 | r2 null | static_dielectric_const float64 | dielectric_const_dc null | nematic_order_parameter float64 | refractive_index null | thermal_conductivity float64 | thermal_diffusivity float64 | TC_ke float64 | TC_pe float64 | TC_pair float64 | TC_bond float64 | TC_angle float64 | TC_dihed float64 | TC_improper float64 | TC_kspace float64 | TC_fix float64 | preset_tg_ver null | tg_next_temp null | tg_init_density null | tg_init_density_check null | tg_max_temp null | tg_min_temp null | tg_cooling_rate null | tg_interval_temp null | tg null | tg_rmse null | tg_thermal_expansion_coef(upper_tg) null | tg_thermal_expansion_intercept(upper_tg) null | tg_thermal_expansion_coef(below_tg) null | tg_thermal_expansion_intercept(below_tg) null | preset_sp_ver null | sp_ced null | sp_total null | sp_vdw null | sp_ele null | sp_ele_short null | sp_ele_long null | smiles_search string | polymer_class int64 | class_PHYC bool | class_PSTR bool | class_PVNL bool | class_PACR bool | class_PHAL bool | class_PDIE bool | class_POXI bool | class_PSUL bool | class_PEST bool | class_PAMD bool | class_PURT bool | class_PURA bool | class_PIMD bool | class_PANH bool | class_PCBN bool | class_PIMN bool | class_PSIL bool | class_PPHS bool | class_PKTN bool | class_PSFO bool | class_PPNL bool | cellulose_position null | cellulose_ds null | forcefield string | cel_ds null | qm_dipole_monomer1 null | qm_polarizability_sos_486_monomer1 null | qm_polarizability_sos_486_xx_monomer1 null | qm_polarizability_sos_486_yy_monomer1 null | qm_polarizability_sos_486_zz_monomer1 null | qm_polarizability_sos_486_xy_monomer1 null | qm_polarizability_sos_486_xz_monomer1 null | qm_polarizability_sos_486_yz_monomer1 null | qm_polarizability_sos_589_monomer1 null | qm_polarizability_sos_589_xx_monomer1 null | qm_polarizability_sos_589_yy_monomer1 null | qm_polarizability_sos_589_zz_monomer1 null | qm_polarizability_sos_589_xy_monomer1 null | qm_polarizability_sos_589_xz_monomer1 null | qm_polarizability_sos_589_yz_monomer1 null | qm_polarizability_sos_656_monomer1 null | qm_polarizability_sos_656_xx_monomer1 null | qm_polarizability_sos_656_yy_monomer1 null | qm_polarizability_sos_656_zz_monomer1 null | qm_polarizability_sos_656_xy_monomer1 null | qm_polarizability_sos_656_xz_monomer1 null | qm_polarizability_sos_656_yz_monomer1 null | qm_polarizability_sos_monomer1 null | qm_polarizability_sos_xx_monomer1 null | qm_polarizability_sos_yy_monomer1 null | qm_polarizability_sos_zz_monomer1 null | qm_polarizability_sos_xy_monomer1 null | qm_polarizability_sos_xz_monomer1 null | qm_polarizability_sos_yz_monomer1 null | refractive_index_sos_486 null | refractive_index_sos_589 null | refractive_index_sos_656 null | refractive_index_sos null | abbe_number_sos null | efdp_permittivity_real null | efdp_permittivity_imaginary null | efdp_dielectric_loss_tan null | qm_dipole_monomer2 null | qm_dipole_monomer3 null | qm_dipole_monomer4 null |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
e33cbcce-9eee-4de9-996e-90fd14fe284e | PI679 | CH3 | null | *c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)c5ccc(C(F)(F)C(F)(F)C(*)(F)F)cc5C4=O)cc3)cc1)C2=O | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | [ERROR: Low linearity of temperature gradient.] | 3.7.10 | 0.1.3 | null | null | null | 0.1.3 | 0.1.3 | true | false | null | *c1ccc2c(c1)C(=O)N(c1ccc(Cc3ccc(N4C(=O)c5ccc(C(F)(F)C(F)(F)C(*)(F)F)cc5C4=O)cc3)cc1)C2=O | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 17 | 10 | 1028/1028/1028/1028/1028/1028/1028/1028/1028/1028 | 1,028 | 0 | 10340.196000000049/10340.196000000049/10340.196000000049/10340.196000000049/10340.196000000049/10340.196000000049/10340.196000000049/10340.196000000049/10340.196000000049/10340.196000000049 | 10,340.196 | 10,340.196 | 1 | 1.337354 | 23.935146 | 0.093394 | 0 | 2,312.631745 | 2,284.291077 | 0 | 0 | 4,199,407,481 | 4,251,506,544 | 0.000173 | 0.000058 | null | 1.155953 | null | 0.062161 | null | 1.37845 | 0 | 0.786772 | 0.905226 | 1.359107 | -1.66322 | 0.009362 | -0.006216 | -0.000003 | -0.012577 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | O=C1c2ccc3cc2C(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Cc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Cc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Cc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Cc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Cc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Cc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Cc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Cc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Cc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C3(F)F | 13 | false | false | false | false | false | false | false | false | false | true | false | false | true | false | false | false | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
de5ebdb7-eaf6-4734-9e1b-12a478a0fbc8 | PI680 | CH3 | null | *c1cc2c(C(=O)N(C2=O)c2ccc(cc2)Oc2ccc(cc2)N2C(=O)c3c(C2=O)cc(cc3)C(C(C(*)(F)F)(F)F)(F)F)cc1 | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | [ERROR: Low linearity of temperature gradient.] | 3.7.10 | 0.1.3 | null | null | null | 0.1.3 | 0.1.3 | true | false | null | *c1cc2c(C(=O)N(C2=O)c2ccc(cc2)Oc2ccc(cc2)N2C(=O)c3c(C2=O)cc(cc3)C(C(C(*)(F)F)(F)F)(F)F)cc1 | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 17 | 10 | 994/994/994/994/994/994/994/994/994/994 | 994 | 0 | 10373.720000000045/10373.720000000045/10373.720000000045/10373.720000000045/10373.720000000045/10373.720000000045/10373.720000000045/10373.720000000045/10373.720000000045/10373.720000000045 | 10,373.72 | 10,373.72 | 1 | 1.370015 | 26.801025 | 0.104374 | 0 | 2,231.515033 | 2,211.530122 | 0 | 0 | 4,736,980,513 | 4,779,789,777 | 0.000139 | 0.000046 | null | 1.160868 | null | 0.060164 | null | 0.831001 | 0 | 0.563956 | 0.501464 | 0.8453 | -1.065424 | -0.007227 | 0.001518 | 0.00003 | -0.008616 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | O=C1c2ccc3cc2C(=O)N1c1ccc(cc1)Oc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Oc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Oc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Oc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Oc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Oc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Oc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Oc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Oc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C(F)(F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)Oc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(F)(F)C(F)(F)C3(F)F | 13 | false | false | false | false | false | false | true | false | false | true | false | false | true | false | false | false | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
e8f0d719-f94b-4671-bac8-0557ed891ac0 | PI516 | CH3 | null | *C(F)(F)C(*)(F)C(F)(F)F | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.7.3 | 0.1.3 | null | null | null | 0.1.3 | 0.1.3 | true | true | null | *C(F)(F)C(*)(F)C(F)(F)F | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 110 | 10 | 998/998/998/998/998/998/998/998/998/998 | 998 | 0 | 16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906 | 16,532.38 | 16,532.38 | 1 | 1.676816 | 20.701716 | 0.060954 | 0 | 1,532.696834 | 1,527.27341 | 0 | 0 | 1,879,766,279 | 1,886,442,552 | 0.000127 | 0.000042 | null | 1.032608 | null | 0.028175 | null | 0.078474 | 0 | -0.008203 | 0.000808 | -0.024025 | 0.0821 | 0.027814 | -0.000325 | 0 | 0.000306 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | FC(F)(F)C1(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C1(F)F | 5 | false | false | false | false | true | false | false | false | false | false | false | false | false | false | false | false | false | false | false | false | false | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
98b81c26-056a-4e40-aaa4-49abe487aea5 | PI516 | CH3 | null | *C(F)(F)C(*)(F)C(F)(F)F | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | [ERROR: Low linearity of temperature gradient.] | 3.7.3 | 0.1.3 | null | null | null | 0.1.3 | 0.1.3 | true | false | null | *C(F)(F)C(*)(F)C(F)(F)F | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 110 | 10 | 998/998/998/998/998/998/998/998/998/998 | 998 | 0 | 16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906 | 16,532.38 | 16,532.38 | 1 | 1.619145 | 22.10474 | 0.065085 | 0 | 1,536.858526 | 1,527.299883 | 0 | 0 | 1,611,798,949 | 1,621,886,890 | 0.000179 | 0.00006 | null | 1.031681 | null | 0.027374 | null | 0.103197 | 0 | 0.235053 | 0.030477 | 1.091242 | -1.222656 | -0.00956 | 0.000501 | 0 | -0.02186 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | FC(F)(F)C1(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C1(F)F | 5 | false | false | false | false | true | false | false | false | false | false | false | false | false | false | false | false | false | false | false | false | false | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
13e5da7d-ff7f-410f-bf6f-873376369c6e | PI516 | CH3 | null | *C(F)(F)C(*)(F)C(F)(F)F | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | [ERROR: Low linearity of temperature gradient.] | 3.7.3 | 0.1.3 | null | null | null | 0.1.3 | 0.1.3 | true | false | null | *C(F)(F)C(*)(F)C(F)(F)F | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 110 | 10 | 998/998/998/998/998/998/998/998/998/998 | 998 | 0 | 16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906/16532.379999999906 | 16,532.38 | 16,532.38 | 1 | 1.635786 | 22.851096 | 0.067283 | 0 | 1,506.114653 | 1,497.43792 | 0 | 0 | 1,320,942,007 | 1,328,594,206 | 0.000189 | 0.000063 | null | 1.032586 | null | 0.024515 | null | 0.088108 | 0 | -0.037918 | 0.013925 | -0.178248 | 0.252846 | 0.033176 | 0.000304 | 0 | 0.004024 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | FC(F)(F)C1(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C1(F)F | 5 | false | false | false | false | true | false | false | false | false | false | false | false | false | false | false | false | false | false | false | false | false | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
e9d984fc-a346-4464-a6a7-fac1dd0521fd | VL159526 | CH3 | null | *c1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccccc4)c(-c4cc(*)ccc4C(=O)c4ccccc4)c3)cc2)(C(F)(F)F)C(F)(F)F)cc1 | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.9 | 0.2.9 | true | true | null | *c1ccc(C(c2ccc(Oc3ccc(C(=O)c4ccccc4)c(-c4cc(*)ccc4C(=O)c4ccccc4)c3)cc2)(C(F)(F)F)C(F)(F)F)cc1 | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 13 | 10 | 970/970/970/970/970/970/970/970/970/970 | 970 | 0 | 8852.23400000005/8852.23400000005/8852.23400000005/8852.23400000005/8852.23400000005/8852.23400000005/8852.23400000005/8852.23400000005/8852.23400000005/8852.23400000005 | 8,852.234 | 8,852.234 | 1 | 1.214701 | 17.732973 | 0.075954 | 0 | 2,585.027634 | 2,547.899406 | 0 | 0 | 2,987,816,823 | 3,031,345,564 | 0.000224 | 0.000075 | null | 1.25463 | null | 0.08291 | null | 0.170695 | 0 | 0.002345 | 0.003229 | 0.033338 | 0.063707 | 0.03826 | 0.029683 | 0.000146 | -0.000012 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | O=C(c1ccccc1)c1ccc2cc1-c1cc(ccc1C(=O)c1ccccc1)-c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)-c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)-c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)-c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)-c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)-c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)-c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)-c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)-c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)-c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)O2 | 7 | false | false | false | false | false | false | true | false | false | false | false | false | false | false | false | false | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
9e7c26e6-d047-4b07-a38e-2191882338da | VL159544 | CH3 | null | *CC(COc1ccc(C)c(-c2cc(Oc3ccc(C(c4ccc(*)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc2C(=O)c2ccccc2)c1)OC(C)=O | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.9 | 0.2.9 | true | true | null | *CC(COc1ccc(C)c(-c2cc(Oc3ccc(C(c4ccc(*)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc2C(=O)c2ccccc2)c1)OC(C)=O | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 12 | 10 | 980/980/980/980/980/980/980/980/980/980 | 980 | 0 | 8486.026000000022/8486.026000000022/8486.026000000022/8486.026000000022/8486.026000000022/8486.026000000022/8486.026000000022/8486.026000000022/8486.026000000022/8486.026000000022 | 8,486.026 | 8,486.026 | 1 | 1.219442 | 17.160999 | 0.075391 | 0 | 2,665.793358 | 2,593.355673 | 0 | 0 | 3,102,200,024 | 3,188,868,177 | 0.000308 | 0.000103 | null | 1.267141 | null | 0.05853 | null | 0.172082 | 0 | 0.007505 | -0.002305 | 0.048041 | 0.051213 | 0.041657 | 0.024009 | 0.000756 | 0.001207 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | CC(=O)OC1COc2ccc(C)c(c2)-c2cc(ccc2C(=O)c2ccccc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)CC(OC(C)=O)COc2ccc(C)c(c2)-c2cc(ccc2C(=O)c2ccccc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)CC(OC(C)=O)COc2ccc(C)c(c2)-c2cc(ccc2C(=O)c2ccccc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)CC(OC(C)=O)COc2ccc(C)c(c2)-c2cc(ccc2C(=O)c2ccccc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)CC(OC(C)=O)COc2ccc(C)c(c2)-c2cc(ccc2C(=O)c2ccccc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)CC(OC(C)=O)COc2ccc(C)c(c2)-c2cc(ccc2C(=O)c2ccccc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)CC(OC(C)=O)COc2ccc(C)c(c2)-c2cc(ccc2C(=O)c2ccccc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)CC(OC(C)=O)COc2ccc(C)c(c2)-c2cc(ccc2C(=O)c2ccccc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)CC(OC(C)=O)COc2ccc(C)c(c2)-c2cc(ccc2C(=O)c2ccccc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)CC(OC(C)=O)COc2ccc(C)c(c2)-c2cc(ccc2C(=O)c2ccccc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)C1 | 7 | false | false | false | false | false | false | true | false | false | false | false | false | false | false | false | false | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
ea0b080d-b33e-4683-95ca-7aa8977c9956 | VL159626 | CH3 | null | *Oc1ccc(C(c2ccc(Oc3ccc(C(C)(C)c4ccc(OC(*)(Oc5ccccc5)Oc5ccccc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1 | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.9 | 0.2.9 | true | true | null | *Oc1ccc(C(c2ccc(Oc3ccc(C(C)(C)c4ccc(OC(*)(Oc5ccccc5)Oc5ccccc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1 | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 12 | 10 | 1040/1040/1040/1040/1040/1040/1040/1040/1040/1040 | 1,040 | 0 | 8942.614000000027/8942.614000000027/8942.614000000027/8942.614000000027/8942.614000000027/8942.614000000027/8942.614000000027/8942.614000000027/8942.614000000027/8942.614000000027 | 8,942.614 | 8,942.614 | 1 | 1.23245 | 20.297065 | 0.086408 | 0 | 2,662.523478 | 2,554.448261 | 0 | 0 | 2,445,745,404 | 2,549,088,847 | 0.000426 | 0.000142 | null | 1.122532 | null | 0.082651 | null | 0.180959 | 0 | 0.003645 | -0.000893 | 0.046777 | 0.064143 | 0.036284 | 0.030112 | 0.000301 | 0.000589 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | CC1(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)OC(Oc2ccccc2)(Oc2ccccc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)OC(Oc2ccccc2)(Oc2ccccc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)OC(Oc2ccccc2)(Oc2ccccc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)OC(Oc2ccccc2)(Oc2ccccc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)OC(Oc2ccccc2)(Oc2ccccc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)OC(Oc2ccccc2)(Oc2ccccc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)OC(Oc2ccccc2)(Oc2ccccc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)OC(Oc2ccccc2)(Oc2ccccc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)OC(Oc2ccccc2)(Oc2ccccc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)OC(Oc2ccccc2)(Oc2ccccc2)Oc2ccc1cc2 | 7 | false | false | false | false | false | false | true | false | false | false | false | false | false | false | false | false | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
79d61e91-e012-461e-a78e-aa7f5ac92c6a | VL159637 | CH3 | null | *Oc1ccc(C(=O)c2ccccc2)c(-c2cc(Oc3ccc(C(c4ccc(*)c(C)c4)(C(F)(F)F)C(F)(F)F)cc3)ccc2C(=O)c2ccccc2)c1 | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.9 | 0.2.9 | true | true | null | *Oc1ccc(C(=O)c2ccccc2)c(-c2cc(Oc3ccc(C(c4ccc(*)c(C)c4)(C(F)(F)F)C(F)(F)F)cc3)ccc2C(=O)c2ccccc2)c1 | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 13 | 10 | 1022/1022/1022/1022/1022/1022/1022/1022/1022/1022 | 1,022 | 0 | 9242.572000000046/9242.572000000046/9242.572000000046/9242.572000000046/9242.572000000046/9242.572000000046/9242.572000000046/9242.572000000046/9242.572000000046/9242.572000000046 | 9,242.572 | 9,242.572 | 1 | 1.216237 | 18.839113 | 0.078629 | 0 | 2,563.972842 | 2,523.101861 | 0 | 0 | 2,827,170,504 | 2,872,961,096 | 0.000242 | 0.000081 | null | 1.258715 | null | 0.075118 | null | 0.171252 | 0 | 0.007907 | -0.00094 | 0.040764 | 0.056992 | 0.03919 | 0.026426 | 0.000389 | 0.000524 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | Cc1cc2ccc1Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(C)c1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(C)c1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(C)c1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(C)c1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(C)c1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(C)c1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(C)c1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(C)c1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(C)c1)Oc1ccc(C(=O)c3ccccc3)c(c1)-c1cc(ccc1C(=O)c1ccccc1)Oc1ccc(cc1)C2(C(F)(F)F)C(F)(F)F | 7 | false | false | false | false | false | false | true | false | false | false | false | false | false | false | false | false | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
ec94ad41-dce1-444e-88e8-0f444fbde2ba | VL159657 | CH3 | null | *Oc1cc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C(c5ccc(*)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2)cc([N+](=O)[O-])c1 | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.9 | 0.2.9 | true | true | null | *Oc1cc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C(c5ccc(*)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2)cc([N+](=O)[O-])c1 | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 14 | 10 | 1030/1030/1030/1030/1030/1030/1030/1030/1030/1030 | 1,030 | 0 | 9348.274000000032/9348.274000000032/9348.274000000032/9348.274000000032/9348.274000000032/9348.274000000032/9348.274000000032/9348.274000000032/9348.274000000032/9348.274000000032 | 9,348.274 | 9,348.274 | 1 | 1.242163 | 21.965423 | 0.091054 | 0 | 2,510.11977 | 2,470.311422 | 0 | 0 | 2,896,429,688 | 2,943,077,941 | 0.000239 | 0.00008 | null | 1.182904 | null | 0.057127 | null | 0.175187 | 0 | 0.004176 | 0.005622 | 0.033973 | 0.066528 | 0.048176 | 0.017182 | 0.00006 | -0.00053 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | CC1(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2cc(cc([N+](=O)[O-])c2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2cc(cc([N+](=O)[O-])c2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2cc(cc([N+](=O)[O-])c2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2cc(cc([N+](=O)[O-])c2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2cc(cc([N+](=O)[O-])c2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2cc(cc([N+](=O)[O-])c2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2cc(cc([N+](=O)[O-])c2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2cc(cc([N+](=O)[O-])c2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2cc(cc([N+](=O)[O-])c2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2cc(cc([N+](=O)[O-])c2)Oc2ccc1cc2 | 7 | false | false | false | false | false | false | true | false | false | false | false | false | false | false | false | false | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
ac435604-1870-401a-b75b-70fa6bc1bf01 | VL159708 | CH3 | null | *c1ccc(C(c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(-c6nnc(*)c7ccccc67)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1 | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.9 | 0.2.9 | true | true | null | *c1ccc(C(c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(-c6nnc(*)c7ccccc67)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1 | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 12 | 10 | 1016/1016/1016/1016/1016/1016/1016/1016/1016/1016 | 1,016 | 0 | 8822.758000000033/8822.758000000033/8822.758000000033/8822.758000000033/8822.758000000033/8822.758000000033/8822.758000000033/8822.758000000033/8822.758000000033/8822.758000000033 | 8,822.758 | 8,822.758 | 1 | 1.182816 | 24.129423 | 0.103558 | 0 | 2,557.29153 | 2,515.872211 | 0 | 0 | 2,815,780,177 | 2,862,098,246 | 0.00024 | 0.00008 | null | 1.134643 | null | 0.036849 | null | 0.218756 | 0 | 0.004734 | 0.004292 | 0.037576 | 0.078727 | 0.056062 | 0.034681 | 0.000123 | 0.002562 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | CC1(C)c2ccc(cc2)Oc2ccc(cc2)-c2nnc(c3ccccc23)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)-c2nnc(c3ccccc23)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)-c2nnc(c3ccccc23)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)-c2nnc(c3ccccc23)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)-c2nnc(c3ccccc23)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)-c2nnc(c3ccccc23)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)-c2nnc(c3ccccc23)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)-c2nnc(c3ccccc23)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)-c2nnc(c3ccccc23)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2)C(C)(C)c2ccc(cc2)Oc2ccc(cc2)-c2nnc(c3ccccc23)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc1cc2 | 7 | false | false | false | false | false | false | true | false | false | false | false | false | false | false | false | true | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
03971c7d-43c7-4925-8657-edb3d0f069bb | VL159871 | CH3 | null | *c1ccc(C(c2ccc(Oc3ccc(Oc4ccc(-c5cnc6cc(-c7ccc8nc(*)cnc8c7)ccc6n5)cc4)cc3-c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1 | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.9 | 0.2.9 | true | true | null | *c1ccc(C(c2ccc(Oc3ccc(Oc4ccc(-c5cnc6cc(-c7ccc8nc(*)cnc8c7)ccc6n5)cc4)cc3-c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1 | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 11 | 10 | 987/987/987/987/987/987/987/987/987/987 | 987 | 0 | 9036.617000000047/9036.617000000047/9036.617000000047/9036.617000000047/9036.617000000047/9036.617000000047/9036.617000000047/9036.617000000047/9036.617000000047/9036.617000000047 | 9,036.617 | 9,036.617 | 1 | 1.213971 | 26.157691 | 0.110661 | 0 | 2,475.663189 | 2,441.369356 | 0 | 0 | 2,834,301,752 | 2,874,115,711 | 0.000221 | 0.000074 | null | 11.178301 | null | 0.072339 | null | 0.228762 | 0 | 0.009256 | 0.002667 | 0.03522 | 0.073437 | 0.055731 | 0.052022 | 0.000201 | 0.000227 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | FC(F)(F)C1(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2-c2ccccc2)Oc2ccc(cc2)-c2cnc3cc(ccc3n2)-c2ccc3nc(cnc3c2)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2-c2ccccc2)Oc2ccc(cc2)-c2cnc3cc(ccc3n2)-c2ccc3nc(cnc3c2)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2-c2ccccc2)Oc2ccc(cc2)-c2cnc3cc(ccc3n2)-c2ccc3nc(cnc3c2)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2-c2ccccc2)Oc2ccc(cc2)-c2cnc3cc(ccc3n2)-c2ccc3nc(cnc3c2)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2-c2ccccc2)Oc2ccc(cc2)-c2cnc3cc(ccc3n2)-c2ccc3nc(cnc3c2)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2-c2ccccc2)Oc2ccc(cc2)-c2cnc3cc(ccc3n2)-c2ccc3nc(cnc3c2)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2-c2ccccc2)Oc2ccc(cc2)-c2cnc3cc(ccc3n2)-c2ccc3nc(cnc3c2)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2-c2ccccc2)Oc2ccc(cc2)-c2cnc3cc(ccc3n2)-c2ccc3nc(cnc3c2)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2-c2ccccc2)Oc2ccc(cc2)-c2cnc3cc(ccc3n2)-c2ccc3nc(cnc3c2)-c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)c2ccc(cc2)Oc2ccc(cc2-c2ccccc2)Oc2ccc(cc2)-c2cnc3cc(ccc3n2)-c2ccc3nc(cnc3c2)-c2ccc1cc2 | 7 | false | false | false | false | false | false | true | false | false | false | false | false | false | false | false | true | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
1e686262-1e4a-461f-9040-f1de7071a59e | VL1505 | CH3 | null | *c1nc(-c2ccc(Cl)cc2)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)n1 | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.1 | 0.2.1 | true | true | null | *c1nc(-c2ccc(Cl)cc2)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)n1 | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 18 | 10 | 998/998/998/998/998/998/998/998/998/998 | 998 | 0 | 11349.766000000047/11349.766000000047/11349.766000000047/11349.766000000047/11349.766000000047/11349.766000000047/11349.766000000047/11349.766000000047/11349.766000000047/11349.766000000047 | 11,349.766 | 11,349.766 | 1 | 1.314053 | 19.926538 | 0.073526 | 0 | 2,160.085781 | 2,120.848934 | 0 | 0 | 2,138,944,404 | 2,178,348,280 | 0.000283 | 0.000094 | null | 1.228034 | null | 0.038976 | null | 0.155965 | 0 | 0.001105 | 0.004942 | 0.036786 | 0.046685 | 0.040282 | 0.025583 | 0.000116 | 0.000465 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | O=C1c2ccc3cc2C(=O)N1c1cc(-c2ccc(Cl)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1cc(-c2ccc(Cl)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1cc(-c2ccc(Cl)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1cc(-c2ccc(Cl)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1cc(-c2ccc(Cl)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1cc(-c2ccc(Cl)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1cc(-c2ccc(Cl)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1cc(-c2ccc(Cl)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1cc(-c2ccc(Cl)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1cc(-c2ccc(Cl)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C3(C(F)(F)F)C(F)(F)F | 13 | false | false | false | false | false | false | false | false | false | true | false | false | true | false | false | true | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
726c5aee-10e3-4e13-8a06-8fbb884490fa | VL1506 | CH3 | null | *C(=N/N=C/c1ccc(OC(C)C)c(OC)c1)N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(*)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.1 | 0.2.1 | true | true | null | *C(=N/N=C/c1ccc(OC(C)C)c(OC)c1)N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(*)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 15 | 10 | 1013/1013/1013/1013/1013/1013/1013/1013/1013/1013 | 1,013 | 0 | 9907.735000000019/9907.735000000019/9907.735000000019/9907.735000000019/9907.735000000019/9907.735000000019/9907.735000000019/9907.735000000019/9907.735000000019/9907.735000000019 | 9,907.735 | 9,907.735 | 1 | 1.258895 | 19.167041 | 0.076731 | 0 | 2,285.4389 | 2,254.273108 | 0 | 0 | 3,094,897,146 | 3,137,659,711 | 0.000206 | 0.000069 | null | 1.404048 | null | 0.044245 | null | 0.17646 | 0 | 0.009821 | -0.004846 | 0.049577 | 0.051965 | 0.036077 | 0.032232 | 0.000106 | 0.001528 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | COc1cc(/C=N/N=C2N3C(=O)c4ccc(cc4C3=O)C(C(F)(F)F)(C(F)(F)F)c3ccc4c(c3)C(=O)N(C4=O)C(=N/N=C/c3ccc(OC(C)C)c(OC)c3)N3C(=O)c4ccc(cc4C3=O)C(C(F)(F)F)(C(F)(F)F)c3ccc4c(c3)C(=O)N(C4=O)C(=N/N=C/c3ccc(OC(C)C)c(OC)c3)N3C(=O)c4ccc(cc4C3=O)C(C(F)(F)F)(C(F)(F)F)c3ccc4c(c3)C(=O)N(C4=O)C(=N/N=C/c3ccc(OC(C)C)c(OC)c3)N3C(=O)c4ccc(cc4C3=O)C(C(F)(F)F)(C(F)(F)F)c3ccc4c(c3)C(=O)N(C4=O)C(=N/N=C/c3ccc(OC(C)C)c(OC)c3)N3C(=O)c4ccc(cc4C3=O)C(C(F)(F)F)(C(F)(F)F)c3ccc4c(c3)C(=O)N(C4=O)C(=N/N=C/c3ccc(OC(C)C)c(OC)c3)N3C(=O)c4ccc(cc4C3=O)C(C(F)(F)F)(C(F)(F)F)c3ccc4c(c3)C(=O)N(C4=O)C(=N/N=C/c3ccc(OC(C)C)c(OC)c3)N3C(=O)c4ccc(cc4C3=O)C(C(F)(F)F)(C(F)(F)F)c3ccc4c(c3)C(=O)N(C4=O)C(=N/N=C/c3ccc(OC(C)C)c(OC)c3)N3C(=O)c4ccc(cc4C3=O)C(C(F)(F)F)(C(F)(F)F)c3ccc4c(c3)C(=O)N(C4=O)C(=N/N=C/c3ccc(OC(C)C)c(OC)c3)N3C(=O)c4ccc(cc4C3=O)C(C(F)(F)F)(C(F)(F)F)c3ccc4c(c3)C(=O)N(C4=O)C(=N/N=C/c3ccc(OC(C)C)c(OC)c3)N3C(=O)c4ccc(cc4C3=O)C(C(F)(F)F)(C(F)(F)F)c3ccc4c(c3)C(=O)N2C4=O)ccc1OC(C)C | 13 | false | false | false | false | false | false | false | false | false | true | false | false | true | false | false | false | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
1476c237-3d4e-4d38-8d83-af551a771e45 | VL1526 | CH3 | null | *c1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1 | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.1 | 0.2.1 | true | true | null | *c1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1 | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 17 | 10 | 977/977/977/977/977/977/977/977/977/977 | 977 | 0 | 10101.73700000005/10101.73700000005/10101.73700000005/10101.73700000005/10101.73700000005/10101.73700000005/10101.73700000005/10101.73700000005/10101.73700000005/10101.73700000005 | 10,101.737 | 10,101.737 | 1 | 1.250924 | 25.76933 | 0.101968 | 0 | 2,246.932493 | 2,236.237994 | 0 | 0 | 2,371,866,634 | 2,383,202,361 | 0.000137 | 0.000046 | null | 1.183759 | null | 0.052343 | null | 0.216493 | 0 | 0.004696 | -0.001569 | 0.033971 | 0.089786 | 0.051603 | 0.037934 | 0.000283 | -0.000211 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | O=C1c2ccc3cc2C(=O)N1c1ccc(cc1)-c1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C3(C(F)(F)F)C(F)(F)F | 13 | false | false | false | false | false | false | false | false | false | true | false | false | true | false | false | false | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
01db5086-02fc-4986-ab3a-4bc62df31045 | VL1548 | CH3 | null | *c1ccc2c(c1)S(=O)(=O)c1cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)ccc1-2 | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.1 | 0.2.1 | true | true | null | *c1ccc2c(c1)S(=O)(=O)c1cc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)ccc1-2 | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 17 | 10 | 994/994/994/994/994/994/994/994/994/994 | 994 | 0 | 11156.57000000005/11156.57000000005/11156.57000000005/11156.57000000005/11156.57000000005/11156.57000000005/11156.57000000005/11156.57000000005/11156.57000000005/11156.57000000005 | 11,156.57 | 11,156.57 | 1 | 1.295896 | 24.931635 | 0.092946 | 0 | 2,034.489669 | 2,018.541205 | 0 | 0 | 3,156,353,754 | 3,181,290,084 | 0.000148 | 0.000049 | null | 1.272542 | null | 0.038359 | null | 0.183098 | 0 | 0.001261 | 0.002959 | 0.028677 | 0.073284 | 0.041896 | 0.034076 | 0.000123 | 0.000821 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | O=C1c2ccc3cc2C(=O)N1c1ccc2c(c1)S(=O)(=O)c1cc(ccc1-2)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc2c(c1)S(=O)(=O)c1cc(ccc1-2)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc2c(c1)S(=O)(=O)c1cc(ccc1-2)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc2c(c1)S(=O)(=O)c1cc(ccc1-2)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc2c(c1)S(=O)(=O)c1cc(ccc1-2)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc2c(c1)S(=O)(=O)c1cc(ccc1-2)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc2c(c1)S(=O)(=O)c1cc(ccc1-2)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc2c(c1)S(=O)(=O)c1cc(ccc1-2)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc2c(c1)S(=O)(=O)c1cc(ccc1-2)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc2c(c1)S(=O)(=O)c1cc(ccc1-2)N1C(=O)c2ccc(cc2C1=O)C3(C(F)(F)F)C(F)(F)F | 13 | false | false | false | false | false | false | false | false | false | true | false | false | true | false | false | false | false | false | false | true | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
c2d957b0-908c-4849-b6d3-c157e7dc4b84 | VL1564 | CH3 | null | *[C@H](Cc1ccccc1)[C@H](N1C(=O)c2ccc(Oc3c(F)c(F)c(Oc4ccc5c(c4)C(=O)N(*)C5=O)c(F)c3F)cc2C1=O)C(F)(F)F | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.1 | 0.2.1 | true | true | null | *[C@H](Cc1ccccc1)[C@H](N1C(=O)c2ccc(Oc3c(F)c(F)c(Oc4ccc5c(c4)C(=O)N(*)C5=O)c(F)c3F)cc2C1=O)C(F)(F)F | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 16 | 10 | 1000/1000/1000/1000/1000/1000/1000/1000/1000/1000 | 1,000 | 0 | 10533.526000000042/10533.526000000042/10533.526000000042/10533.526000000042/10533.526000000042/10533.526000000042/10533.526000000042/10533.526000000042/10533.526000000042/10533.526000000042 | 10,533.526 | 10,533.526 | 1 | 1.341635 | 18.21596 | 0.070292 | 0 | 2,232.332035 | 2,204.293605 | 0 | 0 | 2,676,614,741 | 2,710,642,501 | 0.000216 | 0.000072 | null | 1.210768 | null | 0.080012 | null | 0.152625 | 0 | 0.002435 | 0.002525 | 0.033477 | 0.047666 | 0.037128 | 0.028954 | 0.000128 | 0.000312 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | O=C1c2ccc3cc2C(=O)N1[C@H](Cc1ccccc1)[C@@H](C(F)(F)F)N1C(=O)c2ccc(cc2C1=O)Oc1c(F)c(F)c(c(F)c1F)Oc1ccc2c(c1)C(=O)N(C2=O)[C@H](Cc1ccccc1)[C@@H](C(F)(F)F)N1C(=O)c2ccc(cc2C1=O)Oc1c(F)c(F)c(c(F)c1F)Oc1ccc2c(c1)C(=O)N(C2=O)[C@H](Cc1ccccc1)[C@@H](C(F)(F)F)N1C(=O)c2ccc(cc2C1=O)Oc1c(F)c(F)c(c(F)c1F)Oc1ccc2c(c1)C(=O)N(C2=O)[C@H](Cc1ccccc1)[C@@H](C(F)(F)F)N1C(=O)c2ccc(cc2C1=O)Oc1c(F)c(F)c(c(F)c1F)Oc1ccc2c(c1)C(=O)N(C2=O)[C@H](Cc1ccccc1)[C@@H](C(F)(F)F)N1C(=O)c2ccc(cc2C1=O)Oc1c(F)c(F)c(c(F)c1F)Oc1ccc2c(c1)C(=O)N(C2=O)[C@H](Cc1ccccc1)[C@@H](C(F)(F)F)N1C(=O)c2ccc(cc2C1=O)Oc1c(F)c(F)c(c(F)c1F)Oc1ccc2c(c1)C(=O)N(C2=O)[C@H](Cc1ccccc1)[C@@H](C(F)(F)F)N1C(=O)c2ccc(cc2C1=O)Oc1c(F)c(F)c(c(F)c1F)Oc1ccc2c(c1)C(=O)N(C2=O)[C@H](Cc1ccccc1)[C@@H](C(F)(F)F)N1C(=O)c2ccc(cc2C1=O)Oc1c(F)c(F)c(c(F)c1F)Oc1ccc2c(c1)C(=O)N(C2=O)[C@H](Cc1ccccc1)[C@@H](C(F)(F)F)N1C(=O)c2ccc(cc2C1=O)Oc1c(F)c(F)c(c(F)c1F)Oc1ccc2c(c1)C(=O)N(C2=O)[C@H](Cc1ccccc1)[C@@H](C(F)(F)F)N1C(=O)c2ccc(cc2C1=O)Oc1c(F)c(F)c(c(F)c1F)O3 | 13 | false | false | false | false | false | false | true | false | false | true | false | false | true | false | false | false | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
2a26dd41-0fcb-4799-8732-c62b09b5e2e9 | VL1581 | CH3 | null | *c1nc(-c2cccc(C(F)(F)F)c2)nc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)n1 | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.1 | 0.2.1 | true | true | null | *c1nc(-c2cccc(C(F)(F)F)c2)nc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(*)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)n1 | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 17 | 10 | 977/977/977/977/977/977/977/977/977/977 | 977 | 0 | 11308.074000000033/11308.074000000033/11308.074000000033/11308.074000000033/11308.074000000033/11308.074000000033/11308.074000000033/11308.074000000033/11308.074000000033/11308.074000000033 | 11,308.074 | 11,308.074 | 1 | 1.333104 | 21.996584 | 0.081343 | 0 | 2,163.961175 | 2,082.765545 | 0 | 0 | 1,691,195,985 | 1,757,100,127 | 0.000461 | 0.000154 | null | 1.220991 | null | 0.046443 | null | 0.15808 | 0 | -0.002146 | 0.014749 | 0.028368 | 0.050947 | 0.037419 | 0.024564 | 0.000148 | 0.004031 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | O=C1c2ccc3cc2C(=O)N1c1nc(-c2cccc(C(F)(F)F)c2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2cccc(C(F)(F)F)c2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2cccc(C(F)(F)F)c2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2cccc(C(F)(F)F)c2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2cccc(C(F)(F)F)c2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2cccc(C(F)(F)F)c2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2cccc(C(F)(F)F)c2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2cccc(C(F)(F)F)c2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2cccc(C(F)(F)F)c2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2cccc(C(F)(F)F)c2)nc(n1)N1C(=O)c2ccc(cc2C1=O)C3(C(F)(F)F)C(F)(F)F | 13 | false | false | false | false | false | false | false | false | false | true | false | false | true | false | false | true | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
58b08d68-8b3c-4845-a0e5-0a97e6b5156f | VL1587 | CH3 | null | *C(=Nc1nc(-c2ccc(OC)cc2)cs1)N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(*)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.1 | 0.2.1 | true | true | null | *C(=Nc1nc(-c2ccc(OC)cc2)cs1)N1C(=O)c2ccc(C(c3ccc4c(c3)C(=O)N(*)C4=O)(C(F)(F)F)C(F)(F)F)cc2C1=O | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 17 | 10 | 1028/1028/1028/1028/1028/1028/1028/1028/1028/1028 | 1,028 | 0 | 11190.910000000036/11190.910000000036/11190.910000000036/11190.910000000036/11190.910000000036/11190.910000000036/11190.910000000036/11190.910000000036/11190.910000000036/11190.910000000036 | 11,190.91 | 11,190.91 | 1 | 1.327082 | 18.205953 | 0.067748 | 0 | 2,148.066465 | 2,136.565972 | 0 | 0 | 2,589,391,269 | 2,603,450,659 | 0.000139 | 0.000046 | null | 1.304524 | null | 0.063386 | null | 0.164727 | 0 | 0.008025 | -0.009974 | 0.038166 | 0.053372 | 0.035553 | 0.038569 | 0.000271 | 0.000744 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | COc1ccc(-c2csc(N=C3N4C(=O)c5ccc(cc5C4=O)C(C(F)(F)F)(C(F)(F)F)c4ccc5c(c4)C(=O)N(C5=O)C(=Nc4nc(-c5ccc(OC)cc5)cs4)N4C(=O)c5ccc(cc5C4=O)C(C(F)(F)F)(C(F)(F)F)c4ccc5c(c4)C(=O)N(C5=O)C(=Nc4nc(-c5ccc(OC)cc5)cs4)N4C(=O)c5ccc(cc5C4=O)C(C(F)(F)F)(C(F)(F)F)c4ccc5c(c4)C(=O)N(C5=O)C(=Nc4nc(-c5ccc(OC)cc5)cs4)N4C(=O)c5ccc(cc5C4=O)C(C(F)(F)F)(C(F)(F)F)c4ccc5c(c4)C(=O)N(C5=O)C(=Nc4nc(-c5ccc(OC)cc5)cs4)N4C(=O)c5ccc(cc5C4=O)C(C(F)(F)F)(C(F)(F)F)c4ccc5c(c4)C(=O)N(C5=O)C(=Nc4nc(-c5ccc(OC)cc5)cs4)N4C(=O)c5ccc(cc5C4=O)C(C(F)(F)F)(C(F)(F)F)c4ccc5c(c4)C(=O)N(C5=O)C(=Nc4nc(-c5ccc(OC)cc5)cs4)N4C(=O)c5ccc(cc5C4=O)C(C(F)(F)F)(C(F)(F)F)c4ccc5c(c4)C(=O)N(C5=O)C(=Nc4nc(-c5ccc(OC)cc5)cs4)N4C(=O)c5ccc(cc5C4=O)C(C(F)(F)F)(C(F)(F)F)c4ccc5c(c4)C(=O)N(C5=O)C(=Nc4nc(-c5ccc(OC)cc5)cs4)N4C(=O)c5ccc(cc5C4=O)C(C(F)(F)F)(C(F)(F)F)c4ccc5c(c4)C(=O)N(C5=O)C(=Nc4nc(-c5ccc(OC)cc5)cs4)N4C(=O)c5ccc(cc5C4=O)C(C(F)(F)F)(C(F)(F)F)c4ccc5c(c4)C(=O)N3C5=O)n2)cc1 | 13 | false | false | false | false | false | false | false | false | false | true | false | false | true | false | false | false | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
24201fb7-9adf-4b45-9233-fb48e5f1e4a9 | VL1598 | CH3 | null | *c1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1S(=O)(=O)O | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.1 | 0.2.1 | true | true | null | *c1ccc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(*)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)cc1S(=O)(=O)O | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 16 | 10 | 984/984/984/984/984/984/984/984/984/984 | 984 | 0 | 10790.31000000004/10790.31000000004/10790.31000000004/10790.31000000004/10790.31000000004/10790.31000000004/10790.31000000004/10790.31000000004/10790.31000000004/10790.31000000004 | 10,790.31 | 10,790.31 | 1 | 1.297803 | 25.862883 | 0.098369 | 0 | 2,170.415757 | 2,150.000622 | 0 | 0 | 2,449,757,283 | 2,473,049,244 | 0.000189 | 0.000063 | null | 1.380138 | null | 0.057754 | null | 0.220532 | 0 | 0.005227 | -0.00971 | 0.038949 | 0.094 | 0.050399 | 0.041009 | 0.000319 | 0.000339 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | O=C1c2ccc3cc2C(=O)N1c1ccc(cc1)-c1ccc(c(S(=O)(=O)O)c1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(c(S(=O)(=O)O)c1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(c(S(=O)(=O)O)c1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(c(S(=O)(=O)O)c1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(c(S(=O)(=O)O)c1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(c(S(=O)(=O)O)c1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(c(S(=O)(=O)O)c1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(c(S(=O)(=O)O)c1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(c(S(=O)(=O)O)c1)N1C(=O)c2ccc(cc2C1=O)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)-c1ccc(c(S(=O)(=O)O)c1)N1C(=O)c2ccc(cc2C1=O)C3(C(F)(F)F)C(F)(F)F | 13 | false | false | false | false | false | false | false | false | false | true | false | false | true | false | false | false | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
46de3e3b-7416-40df-9704-ce064b032450 | VL1602 | CH3 | null | *c1nc(-c2ccc(C(F)(F)F)cc2)nc(N2C(=O)c3ccc(OCOc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)n1 | *C | null | null | RESP | 1 | null | 1,000 | 10 | 0.05 | 300 | 1 | null | null | null | 3.9.7 | 0.2.10 | null | null | null | 0.2.1 | 0.2.1 | true | true | null | *c1nc(-c2ccc(C(F)(F)F)cc2)nc(N2C(=O)c3ccc(OCOc4ccc5c(c4)C(=O)N(*)C5=O)cc3C2=O)n1 | null | 1 | null | RESP | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | 19 | 10 | 1015/1015/1015/1015/1015/1015/1015/1015/1015/1015 | 1,015 | 0 | 10658.97400000004/10658.97400000004/10658.97400000004/10658.97400000004/10658.97400000004/10658.97400000004/10658.97400000004/10658.97400000004/10658.97400000004/10658.97400000004 | 10,658.974 | 10,658.974 | 1 | 1.328131 | 23.618435 | 0.090494 | 0 | 2,307.447928 | 2,290.433427 | 0 | 0 | 3,256,618,290 | 3,280,241,837 | 0.00015 | 0.00005 | null | 1.353034 | null | 0.034221 | null | 0.211112 | 0 | -0.000151 | 0.02303 | 0.044194 | 0.060976 | 0.044292 | 0.037259 | 0.000309 | 0.001203 | 0 | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | O=C1c2ccc3cc2C(=O)N1c1nc(-c2ccc(C(F)(F)F)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)OCOc1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)OCOc1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)OCOc1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)OCOc1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)OCOc1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)OCOc1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)OCOc1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)OCOc1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)OCOc1ccc2c(c1)C(=O)N(C2=O)c1nc(-c2ccc(C(F)(F)F)cc2)nc(n1)N1C(=O)c2ccc(cc2C1=O)OCO3 | 13 | false | false | false | false | false | false | true | false | false | true | false | false | true | false | false | true | false | false | false | false | true | null | null | GAFF2_mod | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
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Copyright and licence
©Copyright 2025 The RadonPy consortium, all rights reserved.
Released under thelicense: cc-by-4.0
Overview
PolyOmics is an omics-scale computational database generated through fully automated molecular dynamics simulation pipelines that provide diverse physical properties for over 105 polymeric materials.
The details are in https://arxiv.org/abs/2511.11626
Dataset Files
- general_polymers_with_sp_abbe_dynamic-dielectric.csv : Over 40 properties (including abbe number, solubility parameters, and dynamic dielectric properties) for 73,045 general polymers in the isotropic amorphous state.
- cellulose.csv : 50,661 cellulose derivatives.
- PFAS.csv : 3,821 PFASs.
- biodegradable_candidate_polyester.csv : 357 polyesters and 26 polycarbonates that were synthesized for the biodegradability screening (Fransen et al.).
- ladder_polymers.csv : 519 ladder polymers.
- corresponding_non_ladder_polymers.csv : Their corresponding non-ladder polymers.
- small_molecules.csv : 23,361 small molecules.
- chi_parameter : Chi parametes of 93,331 polymers with respect to 15 commonly used organic solvents and 4 plasticizers that are estimated using machine learning models.
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