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
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| false
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| 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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