chembl_id stringlengths 7 13 | conf_id stringclasses 3
values | smiles stringlengths 7 822 | mw float64 43 1.65k | atoms int64 4 228 | heavy_atoms int64 3 100 | heteroatoms int64 0 60 | rotatable_bonds int64 0 74 | stereocenters int64 0 43 | rings int64 0 21 | hbond_acceptors int64 0 51 | hbond_donors int64 0 34 | significant_negative_wavenumbers bool 2
classes | nonunique_smiles bool 2
classes | GFN2_TOTAL_ENERGY float64 -354.31 -8.76 | GFN2_ATOMIC_ENERGY float64 -314.98 -7.94 | GFN2_FORMATION_ENERGY float64 -47.71 -0.55 | GFN2_TOTAL_ENTHALPY float64 -352.97 -8.74 | GFN2_TOTAL_FREE_ENERGY float64 -353.2 -8.77 | GFN2_DIPOLE_X float64 -38.2 29.6 | GFN2_DIPOLE_Y float64 -27.91 24.9 | GFN2_DIPOLE_Z float64 -31.8 30 | GFN2_DIPOLE_TOT float64 0 42 | GFN2_QUADRUPOLE_XX float64 -487.01 422 | GFN2_QUADRUPOLE_XY float64 -220.74 279 | GFN2_QUADRUPOLE_YY float64 -245.39 247 | GFN2_QUADRUPOLE_XZ float64 -243.77 254 | GFN2_QUADRUPOLE_yz float64 -199.92 258 | GFN2_QUADRUPOLE_ZZ float64 -223.47 240 | GFN2_ROT_CONSTANT_A float64 0 1.19M | GFN2_ROT_CONSTANT_B float64 0 0.42 | GFN2_ROT_CONSTANT_C float64 0 0.41 | GFN2_ENTHALPY_VIB float64 304 72.4k | GFN2_ENTHALPY_ROT float64 593 889 | GFN2_ENTHALPY_TRANSL float64 1.48k 1.48k | GFN2_ENTHALPY_TOT float64 2.67k 74.8k | GFN2_HEAT_CAPACITY_VIB float64 2.96 426 | GFN2_HEAT_CAPACITY_ROT float64 1.99 2.98 | GFN2_HEAT_CAPACITY_TRANSL float64 4.97 4.97 | GFN2_HEAT_CAPACITY_TOT float64 10.9 434 | GFN2_ENTROPY_VIB float64 1.4 485 | GFN2_ENTROPY_ROT float64 12.1 47.2 | GFN2_ENTROPY_TRANSL float64 37.2 48.1 | GFN2_ENTROPY_TOT float64 53.1 577 | GFN2_HOMO_ENERGY float64 -0.48 -0.29 | GFN2_LUMO_ENERGY float64 -0.4 0.06 | GFN2_HOMO_LUMO_GAP float64 0 0.45 | GFN2_FERMI_LEVEL float64 -0.44 -0.15 | GFN2_DISPERSION_COEFFICIENT_MOLECULAR float64 237 433k | GFN2_POLARIZABILITY_MOLECULAR float64 22.8 1.01k | DFT_TOTAL_ENERGY float64 -24,064.27 -151.01 | DFT_ATOMIC_ENERGY float64 -24,042.33 -149.86 | DFT_FORMATION_ENERGY float64 -36.56 -0.47 | DFT_DIPOLE_X float64 -37.03 31.8 | DFT_DIPOLE_Y float64 -26.05 23.7 | DFT_DIPOLE_Z float64 -33.66 28.7 | DFT_DIPOLE_TOT float64 0 40.8 | DFT_ROT_CONSTANT_A float64 0 10.8 | DFT_ROT_CONSTANT_B float64 0 0.37 | DFT_ROT_CONSTANT_C float64 0 0.34 | DFT_XC_ENERGY float64 -874.93 -14.39 | DFT_NUCLEAR_REPULSION_ENERGY float64 59 31.2k | DFT_ONE_ELECTRON_ENERGY float64 -84,691.27 -345.4 | DFT_TWO_ELECTRON_ENERGY float64 133 35.8k | DFT_HOMO_ENERGY float64 -0.42 -0.17 | DFT_LUMO_ENERGY float64 -0.13 0.14 | DFT_HOMO_LUMO_GAP float64 0.06 0.52 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL10020 | conf_01 | [H]c1c([H])c([H])c(-c2nc3c([H])c([H])c([H])c([H])c3c(C(=O)N([H])[C@@]([H])(c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C([H])([H])[H])c2Cl)c([H])c1[H] | 400.134241 | 50 | 29 | 4 | 6 | 1 | 4 | 2 | 1 | false | false | -78.718287 | -66.557328 | -12.160959 | -78.304271 | -78.38642 | -1.911 | -0.506 | -3.756 | 4.247 | 6.957 | -1.875 | 5.971 | 4.108 | -2.988 | -12.928 | 0.009932 | 0.003022 | 0.002481 | 14,610.142 | 888.752 | 1,481.254 | 16,980.148 | 93.963 | 2.981 | 4.968 | 101.912 | 92.734 | 36.327 | 43.837 | 172.897 | -0.372646 | -0.288158 | 0.084488 | -0.330402 | 35,110.999002 | 298.04477 | -1,608.924902 | -1,599.514998 | -9.409905 | -2.290649 | -0.405095 | -3.121249 | 3.892733 | 0.009859 | 0.002967 | 0.002451 | -134.812797 | 2,749.939309 | -7,660.083061 | 3,436.072862 | -0.309613 | -0.008005 | 0.301609 |
CHEMBL10020 | conf_02 | [H]c1c([H])c([H])c(-c2nc3c([H])c([H])c([H])c([H])c3c(C(=O)N([H])[C@@]([H])(c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C([H])([H])[H])c2Cl)c([H])c1[H] | 400.134241 | 50 | 29 | 4 | 6 | 1 | 4 | 2 | 1 | false | false | -78.718721 | -66.557328 | -12.161393 | -78.30476 | -78.38737 | -1.411 | -1.23 | -3.512 | 3.98 | 6.363 | -1.385 | 4.427 | 5.524 | -7.479 | -10.791 | 0.009172 | 0.003179 | 0.002546 | 14,651.369 | 888.752 | 1,481.254 | 17,021.375 | 94.01 | 2.981 | 4.968 | 101.959 | 93.7 | 36.329 | 43.837 | 173.867 | -0.37321 | -0.287991 | 0.085218 | -0.330601 | 35,103.96239 | 298.014965 | -1,608.925244 | -1,599.514998 | -9.410247 | -1.693064 | -0.920111 | -2.975673 | 3.545095 | 0.009117 | 0.003144 | 0.002529 | -134.809856 | 2,753.880722 | -7,667.847305 | 3,439.891442 | -0.310242 | -0.008381 | 0.301862 |
CHEMBL100201 | conf_00 | [H]OS(=O)(=O)c1c([H])c([H])c([H])c([H])c1C(=O)n1c([H])c(C(=O)c2c([H])c([H])n3c2C([H])([H])S[C@]3([H])c2c([H])nc([H])c([H])c2[H])c2c([H])c([H])c(-c3c([H])c([H])c(F)c([H])c3[H])c([H])c21 | 623.098491 | 66 | 44 | 11 | 7 | 1 | 7 | 9 | 1 | false | false | -122.236771 | -105.403162 | -16.833609 | -121.729393 | -121.836328 | 10.426 | -1.38 | -3.345 | 11.035 | 9.041 | -26.139 | -1.204 | -17.047 | 15.567 | -7.837 | 0.003319 | 0.0014 | 0.001162 | 22,081.919 | 888.752 | 1,481.254 | 24,451.925 | 140.887 | 2.981 | 4.968 | 148.836 | 140.977 | 38.933 | 45.154 | 225.064 | -0.391343 | -0.299512 | 0.091831 | -0.345428 | 72,067.860267 | 426.74107 | -2,705.033555 | -2,692.4011 | -12.632455 | 9.59388 | -1.39126 | -3.584654 | 10.335757 | 0.003305 | 0.001397 | 0.001159 | -218.59627 | 5,571.143966 | -14,788.768608 | 6,731.249546 | -0.294713 | -0.009107 | 0.285606 |
CHEMBL100201 | conf_01 | [H]OS(=O)(=O)c1c([H])c([H])c([H])c([H])c1C(=O)n1c([H])c(C(=O)c2c([H])c([H])n3c2C([H])([H])S[C@]3([H])c2c([H])nc([H])c([H])c2[H])c2c([H])c([H])c(-c3c([H])c([H])c(F)c([H])c3[H])c([H])c21 | 623.098491 | 66 | 44 | 11 | 7 | 1 | 7 | 9 | 1 | false | false | -122.246889 | -105.403162 | -16.843727 | -121.739513 | -121.844634 | 7.576 | 1.159 | -4.018 | 8.653 | -8.584 | 22.941 | -20.701 | 29.769 | 30.127 | 29.286 | 0.002543 | 0.001454 | 0.001025 | 21,734.189 | 888.752 | 1,481.254 | 24,104.195 | 139.896 | 2.981 | 4.968 | 147.845 | 136.808 | 39.285 | 45.154 | 221.246 | -0.383347 | -0.302249 | 0.081098 | -0.342798 | 72,073.005588 | 426.732199 | -2,705.037897 | -2,692.4011 | -12.636797 | 6.139914 | 1.545377 | -3.560853 | 7.264049 | 0.002544 | 0.001441 | 0.001019 | -218.61074 | 5,454.222963 | -14,555.45602 | 6,614.865104 | -0.295604 | -0.016431 | 0.279173 |
CHEMBL100201 | conf_02 | [H]OS(=O)(=O)c1c([H])c([H])c([H])c([H])c1C(=O)n1c([H])c(C(=O)c2c([H])c([H])n3c2C([H])([H])S[C@]3([H])c2c([H])nc([H])c([H])c2[H])c2c([H])c([H])c(-c3c([H])c([H])c(F)c([H])c3[H])c([H])c21 | 623.098491 | 66 | 44 | 11 | 7 | 1 | 7 | 9 | 1 | false | false | -122.25191 | -105.403162 | -16.848748 | -121.744481 | -121.850012 | 1.22 | -0.531 | -3.942 | 4.16 | -24.839 | 10.091 | 10.596 | 37.756 | 17.162 | 14.242 | 0.002399 | 0.001254 | 0.000933 | 21,759.716 | 888.752 | 1,481.254 | 24,129.722 | 139.811 | 2.981 | 4.968 | 147.76 | 137.371 | 39.584 | 45.154 | 222.108 | -0.379109 | -0.302014 | 0.077095 | -0.340562 | 72,051.370645 | 426.640489 | -2,705.042962 | -2,692.4011 | -12.641862 | 0.918462 | -0.64347 | -3.915134 | 4.072579 | 0.002398 | 0.001253 | 0.000932 | -218.610994 | 5,326.094961 | -14,299.244926 | 6,486.774543 | -0.295149 | -0.017211 | 0.277939 |
CHEMBL100203 | conf_00 | [H]c1nn(C([H])([H])[H])c2c1C([H])([H])Sc1c(C([H])([H])[H])sc(C([H])([H])[H])c1-2 | 236.04419 | 27 | 15 | 4 | 3 | 0 | 3 | 4 | 0 | false | false | -42.023281 | -35.952615 | -6.070666 | -41.801808 | -41.858424 | -0.061 | 1.764 | -1.716 | 2.461 | -5.559 | -4.068 | 7.062 | 2.445 | 3.374 | -1.504 | 0.02471 | 0.015503 | 0.010126 | 7,440.096 | 888.752 | 1,481.254 | 9,810.102 | 49.471 | 2.981 | 4.968 | 57.42 | 44.497 | 32.398 | 42.263 | 119.158 | -0.355633 | -0.253508 | 0.102125 | -0.30457 | 11,515.1605 | 170.379941 | -1,331.456965 | -1,326.797698 | -4.659267 | 0.657878 | 1.398661 | -1.368674 | 2.064539 | 0.02419 | 0.015399 | 0.009998 | -91.143854 | 1,230.261772 | -4,268.85339 | 1,798.297767 | -0.280969 | 0.034975 | 0.315944 |
CHEMBL100203 | conf_01 | [H]c1nn(C([H])([H])[H])c2c1C([H])([H])Sc1c(C([H])([H])[H])sc(C([H])([H])[H])c1-2 | 236.04419 | 27 | 15 | 4 | 3 | 0 | 3 | 4 | 0 | false | false | -42.023271 | -35.952615 | -6.070656 | -41.801798 | -41.858508 | 0.17 | 2.465 | -0.013 | 2.471 | -5.476 | -4.979 | 0.328 | 3.181 | -3.47 | 5.148 | 0.024714 | 0.015502 | 0.010133 | 7,455.143 | 888.752 | 1,481.254 | 9,825.149 | 49.49 | 2.981 | 4.968 | 57.44 | 44.695 | 32.398 | 42.263 | 119.355 | -0.355669 | -0.253558 | 0.102112 | -0.304613 | 11,515.028446 | 170.379334 | -1,331.456919 | -1,326.797698 | -4.659221 | 0.825701 | 1.897836 | -0.155074 | 2.075479 | 0.024191 | 0.015399 | 0.010005 | -91.143789 | 1,230.321893 | -4,268.974458 | 1,798.358696 | -0.280959 | 0.034886 | 0.315846 |
CHEMBL100203 | conf_02 | [H]c1nn(C([H])([H])[H])c2c1C([H])([H])Sc1c(C([H])([H])[H])sc(C([H])([H])[H])c1-2 | 236.04419 | 27 | 15 | 4 | 3 | 0 | 3 | 4 | 0 | false | false | -42.023272 | -35.952615 | -6.070657 | -41.801806 | -41.858413 | 0.127 | 2.458 | 0.008 | 2.462 | -5.525 | -4.958 | 0.283 | 2.831 | -3.636 | 5.242 | 0.024704 | 0.015505 | 0.010132 | 7,438.471 | 888.752 | 1,481.254 | 9,808.477 | 49.469 | 2.981 | 4.968 | 57.418 | 44.478 | 32.398 | 42.263 | 119.139 | -0.355581 | -0.253534 | 0.102047 | -0.304557 | 11,515.130471 | 170.379658 | -1,331.456894 | -1,326.797698 | -4.659196 | 0.796222 | 1.901905 | -0.122539 | 2.065485 | 0.024184 | 0.015403 | 0.010004 | -91.143835 | 1,230.30851 | -4,268.947279 | 1,798.34497 | -0.280812 | 0.034895 | 0.315707 |
CHEMBL100205 | conf_02 | [H]/C(C(=O)N([H])c1c([H])c([H])c(-c2oc([H])nc2[H])c(OC([H])([H])[H])c1[H])=C(/[H])c1c([H])c([H])c(Cl)c([H])c1[H] | 354.07712 | 40 | 25 | 6 | 6 | 0 | 3 | 4 | 1 | false | false | -70.925878 | -60.971867 | -9.954011 | -70.608837 | -70.684421 | 2.143 | -3.85 | 0.707 | 4.462 | -20.568 | 21.794 | 8.637 | -3.061 | 2.001 | 11.931 | 0.024089 | 0.001723 | 0.001612 | 12,498.409 | 888.752 | 1,481.254 | 14,868.415 | 79.318 | 2.981 | 4.968 | 87.267 | 79.176 | 36.433 | 43.473 | 159.082 | -0.370936 | -0.297559 | 0.073377 | -0.334248 | 23,779.641805 | 244.050456 | -1,527.143229 | -1,519.664803 | -7.478426 | 2.610908 | -3.34366 | 0.574602 | 4.281013 | 0.023761 | 0.001718 | 0.001607 | -123.082191 | 1,998.792908 | -6,055.567627 | 2,652.73871 | -0.27192 | -0.019469 | 0.252452 |
CHEMBL100205 | conf_00 | [H]/C(C(=O)N([H])c1c([H])c([H])c(-c2oc([H])nc2[H])c(OC([H])([H])[H])c1[H])=C(/[H])c1c([H])c([H])c(Cl)c([H])c1[H] | 354.07712 | 40 | 25 | 6 | 6 | 0 | 3 | 4 | 1 | false | false | -70.925934 | -60.971867 | -9.954068 | -70.608888 | -70.684421 | 2.168 | -3.843 | -0.338 | 4.426 | -20.41 | 21.848 | 7.933 | -2.714 | 2.006 | 12.477 | 0.023735 | 0.001729 | 0.001618 | 12,490.266 | 888.752 | 1,481.254 | 14,860.272 | 79.317 | 2.981 | 4.968 | 87.266 | 79.06 | 36.44 | 43.473 | 158.973 | -0.371019 | -0.296968 | 0.074051 | -0.333994 | 23,779.737031 | 244.051697 | -1,527.14334 | -1,519.664803 | -7.478536 | 2.606273 | -3.334427 | -0.137515 | 4.23438 | 0.02328 | 0.001724 | 0.001613 | -123.08207 | 1,999.452166 | -6,056.889977 | 2,653.401593 | -0.272089 | -0.018766 | 0.253323 |
CHEMBL100205 | conf_01 | [H]/C(C(=O)N([H])c1c([H])c([H])c(-c2oc([H])nc2[H])c(OC([H])([H])[H])c1[H])=C(/[H])c1c([H])c([H])c(Cl)c([H])c1[H] | 354.07712 | 40 | 25 | 6 | 6 | 0 | 3 | 4 | 1 | false | false | -70.92344 | -60.971867 | -9.951573 | -70.606478 | -70.681957 | 5.073 | 1.466 | -0.768 | 5.336 | -13.031 | 20.052 | -1.367 | -3.86 | 3.01 | 14.397 | 0.023176 | 0.001757 | 0.001639 | 12,494.62 | 888.752 | 1,481.254 | 14,864.626 | 79.348 | 2.981 | 4.968 | 87.297 | 78.952 | 36.435 | 43.473 | 158.86 | -0.372039 | -0.29703 | 0.075008 | -0.334535 | 23,789.167611 | 244.102084 | -1,527.140322 | -1,519.664803 | -7.475519 | 5.040653 | 1.203171 | -0.643563 | 5.222066 | 0.022881 | 0.001755 | 0.001636 | -123.079967 | 1,997.338026 | -6,052.471299 | 2,651.097846 | -0.273004 | -0.018423 | 0.254581 |
CHEMBL100209 | conf_00 | [H]/C(=N\OC([H])([H])c1onc(Cl)c1[H])[C@]1([H])C([H])([H])N2C([H])([H])C([H])([H])[C@]1([H])C2([H])[H] | 255.077454 | 31 | 17 | 6 | 4 | 2 | 3 | 5 | 0 | false | false | -52.065401 | -45.07023 | -6.995171 | -51.806716 | -51.865715 | -3.469 | 1.675 | -2.47 | 4.577 | -5.871 | 8.549 | 5.861 | -3.615 | 3.283 | 0.01 | 0.021131 | 0.008162 | 0.006539 | 7,644.808 | 888.752 | 1,481.254 | 10,014.814 | 50.931 | 2.981 | 4.968 | 58.88 | 48.05 | 33.626 | 42.497 | 124.173 | -0.369001 | -0.262716 | 0.106285 | -0.315858 | 11,452.514484 | 161.456878 | -1,201.429447 | -1,196.323251 | -5.106195 | -3.598762 | 1.602144 | -2.913682 | 4.899744 | 0.021112 | 0.007104 | 0.005844 | -91.585108 | 1,335.697294 | -4,295.862761 | 1,850.34424 | -0.308965 | 0.045124 | 0.354089 |
CHEMBL100209 | conf_01 | [H]/C(=N\OC([H])([H])c1onc(Cl)c1[H])[C@]1([H])C([H])([H])N2C([H])([H])C([H])([H])[C@]1([H])C2([H])[H] | 255.077454 | 31 | 17 | 6 | 4 | 2 | 3 | 5 | 0 | false | false | -52.065371 | -45.07023 | -6.995141 | -51.806656 | -51.866071 | -2.539 | -0.994 | 1.461 | 3.095 | -12.021 | -3.973 | 10.27 | 19.587 | 4.113 | 1.751 | 0.025738 | 0.005672 | 0.004907 | 7,683.185 | 888.752 | 1,481.254 | 10,053.191 | 51.036 | 2.981 | 4.968 | 58.985 | 48.475 | 34.077 | 42.497 | 125.049 | -0.375661 | -0.262229 | 0.113433 | -0.318945 | 11,452.942294 | 161.460941 | -1,201.42845 | -1,196.323251 | -5.105199 | -2.809877 | -1.539398 | 1.600328 | 3.581368 | 0.025811 | 0.00497 | 0.004375 | -91.582258 | 1,280.295596 | -4,184.943906 | 1,794.823427 | -0.314712 | 0.047365 | 0.362077 |
CHEMBL100209 | conf_02 | [H]/C(=N\OC([H])([H])c1onc(Cl)c1[H])[C@]1([H])C([H])([H])N2C([H])([H])C([H])([H])[C@]1([H])C2([H])[H] | 255.077454 | 31 | 17 | 6 | 4 | 2 | 3 | 5 | 0 | false | false | -52.065462 | -45.07023 | -6.995232 | -51.806739 | -51.866469 | -3.83 | -0.933 | -1.649 | 4.274 | -12.134 | -13.955 | 4.237 | -2.761 | 1.824 | 7.897 | 0.027336 | 0.005368 | 0.004733 | 7,707.929 | 888.752 | 1,481.254 | 10,077.935 | 51.066 | 2.981 | 4.968 | 59.015 | 49.106 | 34.108 | 42.497 | 125.711 | -0.37601 | -0.261562 | 0.114448 | -0.318786 | 11,452.521712 | 161.457926 | -1,201.428452 | -1,196.323251 | -5.1052 | -4.119534 | -1.387807 | -1.354163 | 4.553056 | 0.027099 | 0.004648 | 0.00416 | -91.582614 | 1,274.888521 | -4,174.110417 | 1,789.397325 | -0.315371 | 0.047741 | 0.363112 |
CHEMBL100212 | conf_00 | [H]c1c([H])c([H])c(C([H])([H])C([H])([H])N([H])C(=O)N2C(=O)C([H])([H])[C@]2([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H] | 308.152478 | 43 | 23 | 4 | 5 | 1 | 3 | 2 | 1 | true | false | -64.894944 | -54.689149 | -10.205796 | -64.527329 | -64.598051 | -0.994 | -0.008 | -0.208 | 1.016 | 12.79 | -0.836 | -0.635 | -8.842 | -4.822 | -12.155 | 0.012068 | 0.007941 | 0.006056 | 11,276.283 | 888.752 | 1,481.254 | 13,646.289 | 74.282 | 2.981 | 4.968 | 82.231 | 71.506 | 34.286 | 43.055 | 148.847 | -0.389958 | -0.246337 | 0.143621 | -0.318148 | 21,347.464303 | 228.359005 | -995.033798 | -987.211938 | -7.82186 | -0.952922 | -0.105733 | 0.039105 | 0.959567 | 0.012019 | 0.007945 | 0.006046 | -97.472153 | 1,956.48436 | -5,238.306605 | 2,384.299843 | -0.318187 | 0.053229 | 0.371416 |
CHEMBL100212 | conf_02 | [H]c1c([H])c([H])c(C([H])([H])C([H])([H])N([H])C(=O)N2C(=O)C([H])([H])[C@]2([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H] | 308.152478 | 43 | 23 | 4 | 5 | 1 | 3 | 2 | 1 | true | false | -64.890161 | -54.689149 | -10.201012 | -64.522488 | -64.595314 | -0.572 | 1.197 | -0.457 | 1.403 | 10.826 | -6.724 | -4.814 | 8.783 | 4.199 | -6.012 | 0.017006 | 0.004395 | 0.00428 | 11,404.061 | 888.752 | 1,481.254 | 13,774.068 | 74.286 | 2.981 | 4.968 | 82.235 | 75.341 | 34.878 | 43.055 | 153.274 | -0.394439 | -0.249587 | 0.144852 | -0.322013 | 21,346.344348 | 228.357193 | -995.02774 | -987.211938 | -7.815802 | -0.660586 | 1.066466 | -0.547709 | 1.368835 | 0.016952 | 0.004396 | 0.004281 | -97.464482 | 1,863.146029 | -5,051.11685 | 2,290.443108 | -0.323536 | 0.054575 | 0.37811 |
CHEMBL100212 | conf_01 | [H]c1c([H])c([H])c(C([H])([H])C([H])([H])N([H])C(=O)N2C(=O)C([H])([H])[C@]2([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H] | 308.152478 | 43 | 23 | 4 | 5 | 1 | 3 | 2 | 1 | true | false | -64.896542 | -54.689149 | -10.207393 | -64.528753 | -64.599347 | -0.427 | 0.488 | -1.029 | 1.217 | 3.509 | -0.212 | -16.964 | 5.793 | 0.884 | 13.456 | 0.019001 | 0.005777 | 0.005339 | 11,222.268 | 888.752 | 1,481.254 | 13,592.275 | 73.94 | 2.981 | 4.968 | 81.889 | 71.247 | 34.276 | 43.055 | 148.579 | -0.39277 | -0.24838 | 0.144391 | -0.320575 | 21,344.780635 | 228.344055 | -995.033099 | -987.211938 | -7.821162 | -0.371807 | 0.262521 | -1.009473 | 1.107336 | 0.018985 | 0.005781 | 0.005341 | -97.472122 | 1,955.242582 | -5,235.719292 | 2,382.955448 | -0.320721 | 0.052753 | 0.373474 |
CHEMBL100213 | conf_00 | [H]c1c(C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)OC([H])([H])c4c([H])c([H])c([H])c([H])c4[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H])noc1C#N | 422.15902 | 53 | 31 | 9 | 5 | 2 | 4 | 7 | 0 | false | false | -90.34561 | -77.370472 | -12.975137 | -89.907897 | -89.994778 | 3.347 | 2.803 | 2.658 | 5.11 | -5.02 | 1.571 | 3.961 | 16.489 | -7.282 | 1.059 | 0.007151 | 0.004545 | 0.00336 | 15,919.77 | 888.752 | 1,481.254 | 18,289.777 | 99.512 | 2.981 | 4.968 | 107.461 | 102.917 | 35.946 | 43.993 | 182.856 | -0.387488 | -0.317905 | 0.069583 | -0.352696 | 33,361.89694 | 278.821847 | -1,445.176025 | -1,435.586093 | -9.589932 | 1.835196 | 3.157901 | 2.415869 | 4.379121 | 0.007133 | 0.004478 | 0.003327 | -136.950663 | 3,297.235451 | -8,525.736109 | 3,920.330994 | -0.322989 | -0.01691 | 0.306078 |
CHEMBL100213 | conf_01 | [H]c1c(C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)OC([H])([H])c4c([H])c([H])c([H])c([H])c4[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H])noc1C#N | 422.15902 | 53 | 31 | 9 | 5 | 2 | 4 | 7 | 0 | false | false | -90.345438 | -77.370472 | -12.974966 | -89.907399 | -89.994418 | 3.68 | 2.14 | 6.959 | 8.159 | -8.638 | -2.686 | 15.919 | 3.076 | -6.031 | -7.281 | 0.006531 | 0.004421 | 0.004013 | 15,894.112 | 888.752 | 1,481.254 | 18,264.118 | 99.304 | 2.981 | 4.968 | 107.253 | 103.267 | 35.887 | 43.993 | 183.147 | -0.389903 | -0.306201 | 0.083702 | -0.348052 | 33,387.690187 | 278.935115 | -1,445.173206 | -1,435.586093 | -9.587113 | 3.105915 | 1.398749 | 6.717215 | 7.531546 | 0.006493 | 0.004332 | 0.003944 | -136.948108 | 3,304.288921 | -8,540.642973 | 3,928.181582 | -0.324999 | -0.005739 | 0.31926 |
CHEMBL100213 | conf_02 | [H]c1c(C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N(C(=O)OC([H])([H])c4c([H])c([H])c([H])c([H])c4[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C2([H])[H])noc1C#N | 422.15902 | 53 | 31 | 9 | 5 | 2 | 4 | 7 | 0 | false | false | -90.345843 | -77.370472 | -12.97537 | -89.907835 | -89.994734 | 4.372 | 2.064 | 4.463 | 6.58 | -9.955 | 9.36 | 8.553 | 13.357 | -9.226 | 1.403 | 0.007046 | 0.00457 | 0.003531 | 15,929.526 | 888.752 | 1,481.254 | 18,299.532 | 99.542 | 2.981 | 4.968 | 107.492 | 102.994 | 35.906 | 43.993 | 182.893 | -0.391421 | -0.31385 | 0.077571 | -0.352635 | 33,368.784489 | 278.854436 | -1,445.174315 | -1,435.586093 | -9.588222 | 2.719869 | 2.245447 | 3.842539 | 5.215824 | 0.007004 | 0.004515 | 0.00351 | -136.954372 | 3,313.244533 | -8,558.232636 | 3,936.822514 | -0.326703 | -0.014186 | 0.312517 |
CHEMBL100219 | conf_00 | [H]C1=C(C([H])([H])[H])c2c(c([H])c([H])c3c2[C@]([H])(c2c([H])c(Br)c([H])c(C([H])([H])[H])c2[H])Oc2c([H])c([H])c([H])c(OC([H])([H])[H])c2-3)N([H])C1(C([H])([H])[H])C([H])([H])[H] | 475.114691 | 57 | 31 | 4 | 7 | 1 | 5 | 3 | 1 | false | false | -86.253219 | -72.838931 | -13.414288 | -85.770462 | -85.857314 | -0.142 | 2.564 | 0.32 | 2.589 | 19.42 | -6.166 | 2.468 | 1.213 | -17.059 | -21.888 | 0.005158 | 0.00364 | 0.002691 | 16,542.619 | 888.752 | 1,481.254 | 18,912.625 | 108.064 | 2.981 | 4.968 | 116.013 | 101.732 | 36.712 | 44.351 | 182.795 | -0.339897 | -0.242115 | 0.097782 | -0.291006 | 42,212.071668 | 323.888004 | -3,822.349285 | -3,811.946445 | -10.40284 | 0.518281 | 1.857938 | -1.096315 | 2.218661 | 0.005023 | 0.003611 | 0.002638 | -192.494767 | 3,673.233845 | -12,588.238326 | 5,285.205108 | -0.248703 | 0.036461 | 0.285165 |
CHEMBL100219 | conf_01 | [H]C1=C(C([H])([H])[H])c2c(c([H])c([H])c3c2[C@]([H])(c2c([H])c(Br)c([H])c(C([H])([H])[H])c2[H])Oc2c([H])c([H])c([H])c(OC([H])([H])[H])c2-3)N([H])C1(C([H])([H])[H])C([H])([H])[H] | 475.114691 | 57 | 31 | 4 | 7 | 1 | 5 | 3 | 1 | false | false | -86.253249 | -72.838931 | -13.414318 | -85.770492 | -85.857189 | -0.168 | 2.814 | -0.023 | 2.82 | 19.223 | -7.065 | -2.375 | 0.286 | -19.057 | -16.848 | 0.005229 | 0.003625 | 0.002689 | 16,524.768 | 888.752 | 1,481.254 | 18,894.774 | 108.05 | 2.981 | 4.968 | 115.999 | 101.414 | 36.703 | 44.351 | 182.468 | -0.340329 | -0.24206 | 0.098269 | -0.291195 | 42,211.686681 | 323.886835 | -3,822.349423 | -3,811.946445 | -10.402977 | 0.453275 | 1.914051 | -1.345276 | 2.383026 | 0.005101 | 0.003591 | 0.002636 | -192.49492 | 3,677.058708 | -12,595.864495 | 5,289.006725 | -0.249415 | 0.036506 | 0.285921 |
CHEMBL100219 | conf_02 | [H]C1=C(C([H])([H])[H])c2c(c([H])c([H])c3c2[C@]([H])(c2c([H])c(Br)c([H])c(C([H])([H])[H])c2[H])Oc2c([H])c([H])c([H])c(OC([H])([H])[H])c2-3)N([H])C1(C([H])([H])[H])C([H])([H])[H] | 475.114691 | 57 | 31 | 4 | 7 | 1 | 5 | 3 | 1 | false | false | -86.250874 | -72.838931 | -13.411942 | -85.768461 | -85.855894 | 1.258 | -3.08 | 1.807 | 3.787 | 31.707 | 1.666 | -4.795 | -8.109 | -0.692 | -26.912 | 0.005396 | 0.003317 | 0.002852 | 16,693.643 | 888.752 | 1,481.254 | 19,063.649 | 108.211 | 2.981 | 4.968 | 116.16 | 102.966 | 36.701 | 44.351 | 184.018 | -0.345993 | -0.246697 | 0.099296 | -0.296345 | 42,203.051045 | 323.829884 | -3,822.349784 | -3,811.946445 | -10.403338 | 1.219716 | -2.161099 | -0.127875 | 2.484835 | 0.005271 | 0.003172 | 0.00275 | -192.493946 | 3,689.84328 | -12,621.005163 | 5,301.362883 | -0.254732 | 0.030014 | 0.284746 |
CHEMBL100220 | conf_01 | [H]c1c([H])c([H])c2c(c1[H])-c1c(c3c([H])c(Br)c([H])c([H])c3n1C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C(=O)N2[H] | 398.026604 | 40 | 25 | 6 | 3 | 0 | 4 | 4 | 1 | false | false | -70.532774 | -60.537681 | -9.995093 | -70.214163 | -70.287943 | 4.987 | -5.386 | -0.234 | 7.345 | -16.57 | 26.795 | -3.889 | 10.053 | -7.259 | 20.458 | 0.008861 | 0.003932 | 0.002868 | 12,113.082 | 888.752 | 1,481.254 | 14,483.088 | 78 | 2.981 | 4.968 | 85.949 | 75.426 | 36.034 | 43.825 | 155.285 | -0.37615 | -0.270695 | 0.105455 | -0.323422 | 24,387.004543 | 246.053246 | -3,641.070028 | -3,633.533325 | -7.536703 | 4.138378 | -3.624659 | 0.402439 | 5.516003 | 0.008742 | 0.00349 | 0.002619 | -170.976227 | 2,565.479908 | -10,136.104302 | 4,100.564546 | -0.282544 | 0.009583 | 0.292127 |
CHEMBL100220 | conf_00 | [H]c1c([H])c([H])c2c(c1[H])-c1c(c3c([H])c(Br)c([H])c([H])c3n1C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C(=O)N2[H] | 398.026604 | 40 | 25 | 6 | 3 | 0 | 4 | 4 | 1 | false | false | -70.533314 | -60.537681 | -9.995633 | -70.214731 | -70.287957 | 4.283 | -5.187 | 2.27 | 7.101 | -2.761 | 27.958 | -7.12 | -16.837 | 12.666 | 9.88 | 0.012458 | 0.003469 | 0.003027 | 11,987.423 | 888.752 | 1,481.254 | 14,357.43 | 77.99 | 2.981 | 4.968 | 85.939 | 74.527 | 35.766 | 43.825 | 154.118 | -0.377251 | -0.270167 | 0.107085 | -0.323709 | 24,389.740782 | 246.065131 | -3,641.069471 | -3,633.533325 | -7.536146 | 3.236941 | -3.689419 | 1.699811 | 5.194128 | 0.012396 | 0.003066 | 0.002713 | -170.979208 | 2,615.397385 | -10,236.022797 | 4,150.57185 | -0.283458 | 0.010683 | 0.294141 |
CHEMBL100220 | conf_02 | [H]c1c([H])c([H])c2c(c1[H])-c1c(c3c([H])c(Br)c([H])c([H])c3n1C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C(=O)N2[H] | 398.026604 | 40 | 25 | 6 | 3 | 0 | 4 | 4 | 1 | false | false | -70.533147 | -60.537681 | -9.995466 | -70.214314 | -70.288015 | 7.246 | -5.365 | 1.116 | 9.085 | -0.802 | 28.006 | -8.914 | 10.676 | -1.217 | 9.716 | 0.008048 | 0.004023 | 0.002781 | 12,035.092 | 888.752 | 1,481.254 | 14,405.098 | 77.84 | 2.981 | 4.968 | 85.789 | 75.156 | 36.138 | 43.825 | 155.119 | -0.373644 | -0.267676 | 0.105968 | -0.32066 | 24,375.096934 | 245.99575 | -3,641.072241 | -3,633.533325 | -7.538916 | 6.060554 | -3.346769 | 0.529305 | 6.943438 | 0.007887 | 0.003566 | 0.00254 | -170.97379 | 2,547.203117 | -10,099.819815 | 4,082.551655 | -0.280653 | 0.012993 | 0.293646 |
CHEMBL100226 | conf_00 | [H]/N=C(/N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[C@@]1([H])C([H])([H])N1C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])c3c([H])c(O[H])c([H])c([H])c3C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H])C([H])([H])C([H... | 671.477441 | 110 | 49 | 8 | 23 | 6 | 5 | 5 | 5 | false | false | -145.820707 | -121.859541 | -23.961165 | -144.817731 | -144.949081 | 2.455 | 2.033 | -0.9 | 3.313 | 6.394 | -9.239 | -9.172 | -1.858 | -9.073 | 2.778 | 0.003145 | 0.001355 | 0.001268 | 30,143.86 | 888.752 | 1,481.254 | 32,513.866 | 192.013 | 2.981 | 4.968 | 199.962 | 192.142 | 38.933 | 45.376 | 276.451 | -0.334248 | -0.213045 | 0.121202 | -0.273647 | 109,837.041747 | 503.236426 | -2,096.503076 | -2,077.916259 | -18.586817 | 2.394124 | 2.268181 | -0.323448 | 3.313773 | 0.003134 | 0.001349 | 0.001262 | -209.62163 | 7,108.628865 | -17,006.183003 | 8,010.807379 | -0.276706 | 0.07058 | 0.347285 |
CHEMBL100226 | conf_01 | [H]/N=C(/N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[C@@]1([H])C([H])([H])N1C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])c3c([H])c(O[H])c([H])c([H])c3C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H])C([H])([H])C([H... | 671.477441 | 110 | 49 | 8 | 23 | 6 | 5 | 5 | 5 | false | false | -145.827769 | -121.859541 | -23.968227 | -144.824875 | -144.955064 | 2.409 | 0.142 | -1.746 | 2.979 | 7.613 | -5.463 | -10.537 | -4.855 | -6.687 | 2.924 | 0.003461 | 0.001451 | 0.00144 | 30,086.339 | 888.752 | 1,481.254 | 32,456.345 | 191.855 | 2.981 | 4.968 | 199.804 | 189.988 | 38.643 | 45.376 | 274.008 | -0.33146 | -0.224633 | 0.106827 | -0.278047 | 109,867.987055 | 503.327461 | -2,096.516523 | -2,077.916259 | -18.600264 | 2.568922 | 0.045458 | -1.634039 | 3.044916 | 0.003463 | 0.001446 | 0.001436 | -209.630236 | 7,308.220578 | -17,405.387774 | 8,210.425268 | -0.272545 | 0.05209 | 0.324635 |
CHEMBL100226 | conf_02 | [H]/N=C(/N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[C@@]1([H])C([H])([H])N1C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])c3c([H])c(O[H])c([H])c([H])c3C([H])([H])[C@]1([H])[C@]2([H])C([H])([H])[H])C([H])([H])C([H... | 671.477441 | 110 | 49 | 8 | 23 | 6 | 5 | 5 | 5 | false | false | -145.818257 | -121.859541 | -23.958716 | -144.8147 | -144.946116 | 1.525 | 0.16 | -1.439 | 2.103 | 5.177 | 5.741 | 4.22 | -4.395 | -9.174 | -9.397 | 0.002872 | 0.001212 | 0.001032 | 30,304.529 | 888.752 | 1,481.254 | 32,674.535 | 192.885 | 2.981 | 4.968 | 200.834 | 191.873 | 39.339 | 45.376 | 276.588 | -0.340921 | -0.220097 | 0.120823 | -0.280509 | 109,770.694919 | 503.101648 | -2,096.496318 | -2,077.916259 | -18.580059 | 1.817532 | 0.476605 | -2.0686 | 2.794581 | 0.002862 | 0.001207 | 0.001029 | -209.618723 | 6,869.286816 | -16,526.117903 | 7,770.082849 | -0.277047 | 0.06463 | 0.341677 |
CHEMBL100230 | conf_00 | [H]c1nc([H])n(C([H])([H])c2c([H])c([H])c(C#N)c([H])c2[H])c1C([H])([H])N([H])[C@@]1([H])C(=O)N(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H] | 371.17461 | 49 | 28 | 6 | 6 | 1 | 4 | 5 | 1 | false | false | -76.505322 | -64.512386 | -11.992936 | -76.094006 | -76.171429 | -2.201 | 1.108 | 2.041 | 3.201 | 13.891 | 22.387 | -13.095 | 6.259 | 9.303 | -0.796 | 0.010929 | 0.004833 | 0.004229 | 13,416.555 | 888.752 | 1,481.254 | 15,786.562 | 88.396 | 2.981 | 4.968 | 96.345 | 84.107 | 35.235 | 43.61 | 162.951 | -0.365056 | -0.282561 | 0.082494 | -0.323809 | 30,213.331477 | 272.44097 | -1,198.731165 | -1,189.6993 | -9.031866 | -2.133028 | 0.648739 | 2.408396 | 3.281927 | 0.010845 | 0.004835 | 0.004219 | -117.372508 | 2,665.356318 | -6,923.747254 | 3,177.085423 | -0.304171 | 0.002033 | 0.306204 |
CHEMBL100230 | conf_01 | [H]c1nc([H])n(C([H])([H])c2c([H])c([H])c(C#N)c([H])c2[H])c1C([H])([H])N([H])[C@@]1([H])C(=O)N(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H] | 371.17461 | 49 | 28 | 6 | 6 | 1 | 4 | 5 | 1 | false | false | -76.492687 | -64.512386 | -11.980301 | -76.082041 | -76.161984 | -5.993 | 2.285 | 6.753 | 9.315 | -7.178 | -11.442 | -9.532 | 21.902 | -0.174 | 16.711 | 0.007719 | 0.003061 | 0.002352 | 13,695.081 | 888.752 | 1,481.254 | 16,065.088 | 88.709 | 2.981 | 4.968 | 96.658 | 88.029 | 36.617 | 43.61 | 168.255 | -0.366817 | -0.278948 | 0.087869 | -0.322882 | 30,248.135025 | 272.601699 | -1,198.715459 | -1,189.6993 | -9.016159 | -6.023525 | 1.827164 | 6.29665 | 8.903324 | 0.007653 | 0.00302 | 0.002328 | -117.35843 | 2,392.496616 | -6,377.871658 | 2,904.057606 | -0.300922 | 0.002398 | 0.30332 |
CHEMBL100230 | conf_02 | [H]c1nc([H])n(C([H])([H])c2c([H])c([H])c(C#N)c([H])c2[H])c1C([H])([H])N([H])[C@@]1([H])C(=O)N(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C1([H])[H] | 371.17461 | 49 | 28 | 6 | 6 | 1 | 4 | 5 | 1 | false | false | -76.496027 | -64.512386 | -11.983641 | -76.084704 | -76.163653 | 0.674 | 5.223 | 4.504 | 6.93 | 15.832 | -17.293 | -2.628 | 31.844 | 5.372 | -13.203 | 0.011175 | 0.002633 | 0.002271 | 13,597.897 | 888.752 | 1,481.254 | 15,967.903 | 88.306 | 2.981 | 4.968 | 96.255 | 86.118 | 36.434 | 43.61 | 166.161 | -0.372308 | -0.283146 | 0.089163 | -0.327727 | 30,234.229124 | 272.543505 | -1,198.718194 | -1,189.6993 | -9.018895 | 0.067802 | 4.395441 | 4.655774 | 6.403181 | 0.011091 | 0.002617 | 0.002263 | -117.357525 | 2,410.726186 | -6,414.34264 | 2,922.297209 | -0.303854 | 0.000347 | 0.304201 |
CHEMBL100231 | conf_02 | [H]Oc1c([H])c([H])c2c(c1[H])C([H])([H])C([H])([H])N(c1c([H])c([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H])[C@]2(c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H])C([H])([H])[H] | 484.308979 | 76 | 36 | 4 | 11 | 1 | 5 | 4 | 1 | false | false | -102.951783 | -85.871657 | -17.080126 | -102.271676 | -102.369566 | 3.093 | -1.263 | -0.76 | 3.425 | 14.802 | -1.899 | -15.185 | -3.227 | 3.942 | 0.383 | 0.004935 | 0.001974 | 0.001559 | 19,711.503 | 888.752 | 1,481.254 | 22,081.509 | 130.376 | 2.981 | 4.968 | 138.325 | 123.719 | 37.906 | 44.402 | 206.027 | -0.330197 | -0.22046 | 0.109738 | -0.275329 | 58,308.114893 | 373.955316 | -1,501.911364 | -1,488.637086 | -13.274278 | 3.275844 | -1.123607 | -0.738894 | 3.541131 | 0.00492 | 0.001975 | 0.001559 | -150.669471 | 3,881.482816 | -9,758.605514 | 4,525.956703 | -0.254259 | 0.057038 | 0.311298 |
CHEMBL100231 | conf_00 | [H]Oc1c([H])c([H])c2c(c1[H])C([H])([H])C([H])([H])N(c1c([H])c([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H])[C@]2(c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H])C([H])([H])[H] | 484.308979 | 76 | 36 | 4 | 11 | 1 | 5 | 4 | 1 | false | false | -102.95191 | -85.871657 | -17.080254 | -102.272201 | -102.370478 | 1.334 | -0.872 | 0.247 | 1.614 | -2.509 | -5.691 | -2.145 | 5.988 | 8.393 | 4.654 | 0.003572 | 0.001865 | 0.00134 | 19,890.072 | 888.752 | 1,481.254 | 22,260.078 | 130.732 | 2.981 | 4.968 | 138.681 | 124.005 | 38.434 | 44.402 | 206.841 | -0.33242 | -0.221457 | 0.110963 | -0.276939 | 58,349.774513 | 374.092615 | -1,501.915075 | -1,488.637086 | -13.277988 | 1.32532 | -0.732545 | 0.181998 | 1.525195 | 0.003538 | 0.001847 | 0.001326 | -150.66425 | 3,756.052154 | -9,507.288675 | 4,400.057608 | -0.255773 | 0.055845 | 0.311617 |
CHEMBL100231 | conf_01 | [H]Oc1c([H])c([H])c2c(c1[H])C([H])([H])C([H])([H])N(c1c([H])c([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H])[C@]2(c1c([H])c([H])c(OC([H])([H])C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c1[H])C([H])([H])[H] | 484.308979 | 76 | 36 | 4 | 11 | 1 | 5 | 4 | 1 | false | false | -102.956897 | -85.871657 | -17.08524 | -102.277005 | -102.37255 | 1.149 | -1.144 | 0.081 | 1.623 | 1.557 | -1.692 | -0.775 | 5.917 | 7.065 | -0.782 | 0.00625 | 0.002231 | 0.001975 | 19,496.651 | 888.752 | 1,481.254 | 21,866.657 | 130.406 | 2.981 | 4.968 | 138.355 | 119.374 | 37.315 | 44.402 | 201.091 | -0.334861 | -0.223249 | 0.111612 | -0.279055 | 58,341.747232 | 374.062815 | -1,501.923537 | -1,488.637086 | -13.286451 | 1.29629 | -0.999685 | 0.102101 | 1.640171 | 0.006242 | 0.002191 | 0.001943 | -150.668077 | 4,069.356424 | -10,134.130988 | 4,713.603249 | -0.259967 | 0.052488 | 0.312456 |
CHEMBL100232 | conf_01 | [H]OC(C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])Sc1c([H])c([H])c([H])c([H])c1[H])(P(=O)(O[H])O[H])P(=O)(O[H])O[H] | 385.051396 | 44 | 23 | 11 | 15 | 0 | 1 | 9 | 6 | false | false | -76.3278 | -66.656582 | -9.671218 | -75.968677 | -76.05125 | -1.034 | -0.587 | -4.211 | 4.375 | -2.213 | -20.063 | 2.352 | 4.82 | 0.799 | -0.138 | 0.01168 | 0.003921 | 0.003285 | 15,041.492 | 888.752 | 1,481.254 | 17,411.498 | 93.604 | 2.981 | 4.968 | 101.553 | 94.444 | 35.628 | 43.719 | 173.79 | -0.351038 | -0.22237 | 0.128667 | -0.286704 | 25,709.648494 | 250.148903 | -2,130.834694 | -2,123.739482 | -7.095212 | -0.875786 | -0.214062 | -3.818652 | 3.923637 | 0.011464 | 0.003862 | 0.00323 | -149.816281 | 2,715.323507 | -8,333.871855 | 3,637.56789 | -0.277438 | 0.066206 | 0.343645 |
CHEMBL100232 | conf_00 | [H]OC(C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])Sc1c([H])c([H])c([H])c([H])c1[H])(P(=O)(O[H])O[H])P(=O)(O[H])O[H] | 385.051396 | 44 | 23 | 11 | 15 | 0 | 1 | 9 | 6 | false | false | -76.333254 | -66.656582 | -9.676672 | -75.974946 | -76.056405 | 2.468 | 0.989 | -4.305 | 5.059 | 3.3 | 11.833 | -6.332 | 10.427 | 3.565 | 3.032 | 0.012205 | 0.004394 | 0.004 | 14,755.322 | 888.752 | 1,481.254 | 17,125.328 | 92.879 | 2.981 | 4.968 | 100.828 | 92.452 | 35.275 | 43.719 | 171.445 | -0.370959 | -0.246145 | 0.124814 | -0.308552 | 25,698.06197 | 250.0719 | -2,130.850471 | -2,123.739482 | -7.110988 | 2.202565 | 0.978609 | -3.895029 | 4.580417 | 0.011784 | 0.004273 | 0.003879 | -149.826175 | 2,802.289944 | -8,508.916672 | 3,725.642939 | -0.313744 | 0.041283 | 0.355027 |
CHEMBL100232 | conf_02 | [H]OC(C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])Sc1c([H])c([H])c([H])c([H])c1[H])(P(=O)(O[H])O[H])P(=O)(O[H])O[H] | 385.051396 | 44 | 23 | 11 | 15 | 0 | 1 | 9 | 6 | false | false | -76.330236 | -66.656582 | -9.673654 | -75.971445 | -76.05389 | -1.482 | -0.107 | -2.448 | 2.864 | -27.418 | 8.794 | 13.818 | 15.747 | 6.222 | 13.6 | 0.011438 | 0.004038 | 0.003371 | 15,003.722 | 888.752 | 1,481.254 | 17,373.728 | 93.498 | 2.981 | 4.968 | 101.447 | 94.207 | 35.593 | 43.719 | 173.519 | -0.351876 | -0.224102 | 0.127773 | -0.287989 | 25,755.782076 | 250.365796 | -2,130.846206 | -2,123.739482 | -7.106723 | -1.401807 | -0.202644 | -2.296394 | 2.698065 | 0.011324 | 0.003956 | 0.003305 | -149.812754 | 2,721.183455 | -8,345.814286 | 3,643.635558 | -0.277002 | 0.06361 | 0.340612 |
CHEMBL100234 | conf_00 | [H]C([H])=C([H])C([H])([H])N1C([H])([H])[C@]([H])(C([H])([H])[H])N([C@@]([H])(c2c([H])c([H])c(C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])[H])c([H])c2[H])c2c([H])c([H])c([H])c(OC([H])([H])[H])c2[H])C([H])([H])[C@@]1([H])C([H])([H])[H] | 435.288577 | 69 | 32 | 5 | 13 | 3 | 3 | 4 | 0 | false | false | -93.587978 | -78.330551 | -15.257428 | -92.971115 | -93.068359 | 0.884 | -4.618 | 2.374 | 5.269 | 9.386 | -16.323 | -8.952 | 9.956 | 1.876 | -0.434 | 0.005431 | 0.002581 | 0.001987 | 19,358.306 | 888.752 | 1,481.254 | 21,728.312 | 121.298 | 2.981 | 4.968 | 129.248 | 123.279 | 37.303 | 44.084 | 204.667 | -0.339755 | -0.238549 | 0.101207 | -0.289152 | 46,751.41017 | 334.086495 | -1,364.432386 | -1,352.661527 | -11.770858 | 0.495159 | -3.956706 | 2.21994 | 4.563862 | 0.005428 | 0.002578 | 0.001987 | -136.002406 | 3,281.715268 | -8,377.753547 | 3,867.673654 | -0.287994 | 0.040101 | 0.328095 |
CHEMBL100234 | conf_01 | [H]C([H])=C([H])C([H])([H])N1C([H])([H])[C@]([H])(C([H])([H])[H])N([C@@]([H])(c2c([H])c([H])c(C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])[H])c([H])c2[H])c2c([H])c([H])c([H])c(OC([H])([H])[H])c2[H])C([H])([H])[C@@]1([H])C([H])([H])[H] | 435.288577 | 69 | 32 | 5 | 13 | 3 | 3 | 4 | 0 | false | false | -93.589015 | -78.330551 | -15.258464 | -92.971855 | -93.068657 | 1.988 | -2.892 | -1.764 | 3.929 | 27.384 | -4.527 | -26.459 | -5.265 | 9.274 | -0.924 | 0.00528 | 0.002818 | 0.002116 | 19,269.3 | 888.752 | 1,481.254 | 21,639.306 | 121.309 | 2.981 | 4.968 | 129.258 | 122.469 | 37.182 | 44.084 | 203.735 | -0.334468 | -0.235992 | 0.098476 | -0.28523 | 46,723.577622 | 333.989425 | -1,364.432506 | -1,352.661527 | -11.770979 | 1.584684 | -2.400271 | -1.400207 | 3.198923 | 0.005262 | 0.002819 | 0.002114 | -136.009541 | 3,319.175557 | -8,452.140107 | 3,904.608957 | -0.276801 | 0.045013 | 0.321814 |
CHEMBL100234 | conf_02 | [H]C([H])=C([H])C([H])([H])N1C([H])([H])[C@]([H])(C([H])([H])[H])N([C@@]([H])(c2c([H])c([H])c(C(=O)N(C([H])([H])[H])C([H])([H])C([H])([H])[H])c([H])c2[H])c2c([H])c([H])c([H])c(OC([H])([H])[H])c2[H])C([H])([H])[C@@]1([H])C([H])([H])[H] | 435.288577 | 69 | 32 | 5 | 13 | 3 | 3 | 4 | 0 | false | false | -93.58387 | -78.330551 | -15.25332 | -92.967057 | -93.064696 | -0.155 | -4.26 | 1.268 | 4.447 | 18.367 | -11.4 | -2.705 | 14.363 | 17.015 | -15.662 | 0.005206 | 0.002638 | 0.001963 | 19,417.012 | 888.752 | 1,481.254 | 21,787.018 | 121.416 | 2.981 | 4.968 | 129.365 | 124.079 | 37.336 | 44.084 | 205.499 | -0.332908 | -0.23664 | 0.096268 | -0.284774 | 46,768.722451 | 334.162095 | -1,364.427319 | -1,352.661527 | -11.765792 | -0.460682 | -3.729438 | 1.008303 | 3.890708 | 0.005209 | 0.002636 | 0.001963 | -136.003809 | 3,288.672452 | -8,391.370311 | 3,874.340951 | -0.276249 | 0.0403 | 0.316548 |
CHEMBL100239 | conf_00 | [H]c1c([H])c([H])c(Sc2c([H])c([H])c([H])c3nc(N([H])[H])nc(N([H])[H])c23)c([H])c1[H] | 268.078267 | 31 | 19 | 5 | 4 | 0 | 3 | 5 | 2 | false | false | -51.048278 | -43.397696 | -7.650582 | -50.800844 | -50.862645 | 0.679 | -1.001 | 0.582 | 1.344 | 3.626 | 1.53 | -6.487 | -7.078 | -5.06 | 2.86 | 0.02307 | 0.007235 | 0.006705 | 8,831.45 | 888.752 | 1,481.254 | 11,201.457 | 60.358 | 2.981 | 4.968 | 68.307 | 53.798 | 33.634 | 42.641 | 130.072 | -0.350131 | -0.263672 | 0.086459 | -0.306902 | 15,293.706054 | 198.960715 | -1,157.028055 | -1,151.264901 | -5.763154 | 1.218944 | -0.573024 | 0.472917 | 1.427526 | 0.022664 | 0.007181 | 0.006692 | -93.314727 | 1,468.774834 | -4,496.180439 | 1,963.712481 | -0.273563 | 0.014353 | 0.287916 |
CHEMBL100239 | conf_01 | [H]c1c([H])c([H])c(Sc2c([H])c([H])c([H])c3nc(N([H])[H])nc(N([H])[H])c23)c([H])c1[H] | 268.078267 | 31 | 19 | 5 | 4 | 0 | 3 | 5 | 2 | false | false | -51.048639 | -43.397696 | -7.650943 | -50.801121 | -50.862195 | 0.478 | -0.971 | 1.428 | 1.791 | 1.611 | 1.04 | -0.493 | -3.555 | -5.519 | -1.118 | 0.019056 | 0.008791 | 0.007413 | 8,736.62 | 888.752 | 1,481.254 | 11,106.626 | 60.213 | 2.981 | 4.968 | 68.162 | 52.371 | 33.53 | 42.641 | 128.542 | -0.351254 | -0.264477 | 0.086777 | -0.307865 | 15,292.762566 | 198.953868 | -1,157.030035 | -1,151.264901 | -5.765134 | 0.797781 | -1.030165 | 0.813763 | 1.536198 | 0.018757 | 0.008745 | 0.007395 | -93.312746 | 1,489.510612 | -4,537.671598 | 1,984.464887 | -0.276151 | 0.013185 | 0.289336 |
CHEMBL100239 | conf_02 | [H]c1c([H])c([H])c(Sc2c([H])c([H])c([H])c3nc(N([H])[H])nc(N([H])[H])c23)c([H])c1[H] | 268.078267 | 31 | 19 | 5 | 4 | 0 | 3 | 5 | 2 | false | false | -51.048343 | -43.397696 | -7.650647 | -50.800871 | -50.862456 | 0.854 | -1.893 | 0.191 | 2.087 | 0.157 | 3.611 | -1.498 | -1.412 | -5.306 | 1.341 | 0.021334 | 0.007777 | 0.006964 | 8,748.022 | 888.752 | 1,481.254 | 11,118.028 | 60.186 | 2.981 | 4.968 | 68.135 | 53.373 | 33.602 | 42.641 | 129.616 | -0.351193 | -0.265048 | 0.086145 | -0.308121 | 15,293.005832 | 198.955747 | -1,157.02954 | -1,151.264901 | -5.764639 | 1.315996 | -1.332355 | 0.060908 | 1.873693 | 0.02093 | 0.007715 | 0.006951 | -93.312509 | 1,476.649939 | -4,511.894211 | 1,971.547909 | -0.276648 | 0.013378 | 0.290026 |
CHEMBL10024 | conf_00 | [H]c1c([H])c(Sc2c([H])c([H])c(N([H])C3=NC([H])([H])C([H])([H])C([H])([H])N3[H])c([H])c2[H])c([H])c([H])c1OC([H])([H])[H] | 313.124883 | 41 | 22 | 5 | 5 | 0 | 3 | 5 | 2 | false | false | -62.178528 | -52.693747 | -9.484781 | -61.831842 | -61.902367 | 1.179 | 0.714 | -2.282 | 2.668 | 15.336 | -18.545 | -2.736 | 2.406 | -3.419 | -12.6 | 0.023886 | 0.002837 | 0.0027 | 11,267.215 | 888.752 | 1,481.254 | 13,637.221 | 74.16 | 2.981 | 4.968 | 82.109 | 69.894 | 35.433 | 43.104 | 148.43 | -0.347308 | -0.234247 | 0.11306 | -0.290778 | 21,714.003243 | 232.870894 | -1,295.849473 | -1,288.630912 | -7.218561 | 0.953809 | 0.991095 | -1.9564 | 2.391552 | 0.023431 | 0.002823 | 0.002683 | -107.302271 | 1,769.958713 | -5,283.534697 | 2,325.056332 | -0.257994 | 0.046585 | 0.304579 |
CHEMBL10024 | conf_01 | [H]c1c([H])c(Sc2c([H])c([H])c(N([H])C3=NC([H])([H])C([H])([H])C([H])([H])N3[H])c([H])c2[H])c([H])c([H])c1OC([H])([H])[H] | 313.124883 | 41 | 22 | 5 | 5 | 0 | 3 | 5 | 2 | false | false | -62.178989 | -52.693747 | -9.485242 | -61.832556 | -61.903305 | -4.887 | 0.623 | 2.961 | 5.749 | 17.606 | 16.343 | -8.321 | 9.786 | -1.97 | -9.285 | 0.014431 | 0.003524 | 0.002957 | 11,361.815 | 888.752 | 1,481.254 | 13,731.821 | 74.51 | 2.981 | 4.968 | 82.459 | 70.172 | 35.628 | 43.104 | 148.904 | -0.341238 | -0.227189 | 0.11405 | -0.284213 | 21,710.009148 | 232.852759 | -1,295.847916 | -1,288.630912 | -7.217004 | -4.832058 | 0.738318 | 2.72108 | 5.594477 | 0.013571 | 0.003475 | 0.00289 | -107.306327 | 1,781.544964 | -5,307.43989 | 2,337.3804 | -0.251739 | 0.054073 | 0.305812 |
CHEMBL10024 | conf_02 | [H]c1c([H])c(Sc2c([H])c([H])c(N([H])C3=NC([H])([H])C([H])([H])C([H])([H])N3[H])c([H])c2[H])c([H])c([H])c1OC([H])([H])[H] | 313.124883 | 41 | 22 | 5 | 5 | 0 | 3 | 5 | 2 | false | false | -62.178906 | -52.693747 | -9.485159 | -61.832432 | -61.90318 | -4.666 | 0.201 | 3.955 | 6.12 | 15.697 | 14.221 | -7.974 | 5.509 | -2.823 | -7.723 | 0.014889 | 0.003439 | 0.002934 | 11,359.176 | 888.752 | 1,481.254 | 13,729.182 | 74.491 | 2.981 | 4.968 | 82.44 | 70.172 | 35.629 | 43.104 | 148.904 | -0.341054 | -0.227215 | 0.113839 | -0.284134 | 21,710.248463 | 232.853687 | -1,295.847502 | -1,288.630912 | -7.21659 | -4.648654 | 0.369284 | 3.607138 | 5.895575 | 0.013971 | 0.003394 | 0.002869 | -107.307102 | 1,779.851797 | -5,304.038277 | 2,335.673132 | -0.251515 | 0.053799 | 0.305314 |
CHEMBL100240 | conf_02 | [H]C1=C(c2c([H])n([H])c3c([H])c([H])c(C#N)c([H])c23)C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | 265.157898 | 39 | 20 | 3 | 4 | 0 | 3 | 2 | 1 | false | false | -54.828442 | -45.779683 | -9.048759 | -54.488857 | -54.554675 | 1.756 | -5.795 | -3.82 | 7.159 | 24.981 | -13.787 | -16.104 | -6.623 | -13.602 | -8.877 | 0.014648 | 0.008299 | 0.005782 | 9,798.118 | 888.752 | 1,481.254 | 12,168.124 | 65.647 | 2.981 | 4.968 | 73.596 | 61.824 | 34.096 | 42.608 | 138.528 | -0.339581 | -0.257101 | 0.08248 | -0.298341 | 17,123.861339 | 204.031754 | -822.621896 | -815.682304 | -6.939593 | 1.900673 | -6.247264 | -3.632696 | 7.472439 | 0.014477 | 0.007749 | 0.005536 | -82.414466 | 1,471.877743 | -4,034.625719 | 1,822.571999 | -0.283782 | 0.022594 | 0.306376 |
CHEMBL100240 | conf_00 | [H]C1=C(c2c([H])n([H])c3c([H])c([H])c(C#N)c([H])c23)C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | 265.157898 | 39 | 20 | 3 | 4 | 0 | 3 | 2 | 1 | false | false | -54.835287 | -45.779683 | -9.055604 | -54.495293 | -54.5605 | -0.823 | -3.319 | 5.096 | 6.137 | -1.658 | -18.789 | -3.807 | 30.048 | 9.197 | 5.465 | 0.017102 | 0.006079 | 0.005575 | 9,794.586 | 888.752 | 1,481.254 | 12,164.592 | 65.646 | 2.981 | 4.968 | 73.595 | 60.344 | 34.287 | 42.608 | 137.238 | -0.341346 | -0.258811 | 0.082535 | -0.300079 | 17,108.254995 | 203.930903 | -822.62982 | -815.682304 | -6.947516 | -0.926641 | -3.595738 | 5.292571 | 6.465238 | 0.017009 | 0.005753 | 0.00529 | -82.41666 | 1,450.444175 | -3,991.580308 | 1,800.953692 | -0.279317 | 0.021241 | 0.300559 |
CHEMBL100240 | conf_01 | [H]C1=C(c2c([H])n([H])c3c([H])c([H])c(C#N)c([H])c23)C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H] | 265.157898 | 39 | 20 | 3 | 4 | 0 | 3 | 2 | 1 | false | false | -54.835285 | -45.779683 | -9.055602 | -54.495312 | -54.560426 | -0.691 | -3.81 | 4.76 | 6.137 | -1.212 | -20.854 | -5.596 | 27.936 | 8.198 | 6.809 | 0.016736 | 0.006217 | 0.005668 | 9,768.978 | 888.752 | 1,481.254 | 12,138.985 | 65.614 | 2.981 | 4.968 | 73.563 | 60.167 | 34.27 | 42.608 | 137.045 | -0.341516 | -0.258665 | 0.08285 | -0.300091 | 17,108.432599 | 203.931602 | -822.629785 | -815.682304 | -6.947481 | -0.808137 | -4.106335 | 4.93367 | 6.469635 | 0.016655 | 0.005886 | 0.005383 | -82.41621 | 1,452.738196 | -3,996.186697 | 1,803.265692 | -0.279492 | 0.02168 | 0.301172 |
CHEMBL100250 | conf_00 | [H]c1sc(-c2c([H])c([H])c([H])c([H])c2[H])c(-c2c([H])c([H])c(S(=O)(=O)C([H])([H])[H])c([H])c2[H])c1[H] | 314.043522 | 35 | 21 | 4 | 4 | 0 | 3 | 3 | 0 | false | false | -58.119532 | -49.822925 | -8.296607 | -57.8419 | -57.909592 | -1.07 | -1.479 | -5.292 | 5.598 | 5.884 | -7.768 | 6.612 | -25.012 | -0.857 | -12.496 | 0.01559 | 0.004925 | 0.003987 | 10,395.472 | 888.752 | 1,481.254 | 12,765.479 | 68.398 | 2.981 | 4.968 | 76.347 | 64.435 | 34.921 | 43.113 | 142.47 | -0.385037 | -0.277794 | 0.107243 | -0.331416 | 20,655.621965 | 231.379236 | -1,601.893273 | -1,595.499806 | -6.393467 | -1.130419 | -1.173099 | -4.591806 | 4.872236 | 0.015474 | 0.004915 | 0.00399 | -116.608724 | 1,843.370703 | -5,855.745156 | 2,527.115329 | -0.29659 | -0.000905 | 0.295685 |
CHEMBL100250 | conf_01 | [H]c1sc(-c2c([H])c([H])c([H])c([H])c2[H])c(-c2c([H])c([H])c(S(=O)(=O)C([H])([H])[H])c([H])c2[H])c1[H] | 314.043522 | 35 | 21 | 4 | 4 | 0 | 3 | 3 | 0 | false | false | -58.119548 | -49.822925 | -8.296623 | -57.84191 | -57.909597 | -1.563 | -5.35 | -0.61 | 5.606 | 0.645 | -26.871 | -6.625 | -3.13 | -0.186 | 5.98 | 0.015561 | 0.004932 | 0.003988 | 10,392.574 | 888.752 | 1,481.254 | 12,762.581 | 68.391 | 2.981 | 4.968 | 76.341 | 64.426 | 34.922 | 43.113 | 142.461 | -0.385141 | -0.27803 | 0.107111 | -0.331586 | 20,655.516818 | 231.379004 | -1,601.893277 | -1,595.499806 | -6.393471 | -1.572149 | -4.599868 | -0.426012 | 4.879746 | 0.015574 | 0.004937 | 0.003992 | -116.608609 | 1,843.40982 | -5,855.829164 | 2,527.160102 | -0.296759 | -0.00125 | 0.295509 |
CHEMBL100250 | conf_02 | [H]c1sc(-c2c([H])c([H])c([H])c([H])c2[H])c(-c2c([H])c([H])c(S(=O)(=O)C([H])([H])[H])c([H])c2[H])c1[H] | 314.043522 | 35 | 21 | 4 | 4 | 0 | 3 | 3 | 0 | false | false | -58.119517 | -49.822925 | -8.296593 | -57.841866 | -57.909667 | -1.774 | -2.773 | -4.56 | 5.624 | -0.595 | -14.601 | 4.566 | -23.946 | -3.736 | -3.971 | 0.015606 | 0.004896 | 0.003967 | 10,408.818 | 888.752 | 1,481.254 | 12,778.825 | 68.402 | 2.981 | 4.968 | 76.351 | 64.656 | 34.931 | 43.113 | 142.7 | -0.38519 | -0.278098 | 0.107092 | -0.331644 | 20,655.812361 | 231.380639 | -1,601.893163 | -1,595.499806 | -6.393357 | -1.752057 | -2.308019 | -3.957835 | 4.905213 | 0.015459 | 0.004884 | 0.00397 | -116.6094 | 1,841.984331 | -5,852.958694 | 2,525.715992 | -0.296749 | -0.001342 | 0.295407 |
CHEMBL100251 | conf_00 | [H]c1nc([H])c([C@@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C(=O)N([H])[H])c5c([H])c(-c6c([H])c([H])c(F)c([H])c6[H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H] | 482.121275 | 54 | 35 | 8 | 4 | 1 | 6 | 6 | 1 | false | false | -95.352642 | -81.619482 | -13.73316 | -94.928356 | -95.01832 | 4.003 | 0.661 | 1.866 | 4.467 | -6.961 | -49.671 | -0.354 | -12.3 | 4.375 | 7.315 | 0.004893 | 0.001835 | 0.001386 | 16,933.555 | 888.752 | 1,481.254 | 19,303.562 | 109.901 | 2.981 | 4.968 | 117.85 | 106.853 | 38.104 | 44.389 | 189.346 | -0.376061 | -0.279359 | 0.096702 | -0.32771 | 45,160.77094 | 338.116786 | -1,906.126973 | -1,895.725474 | -10.401499 | 3.775249 | 0.870377 | 2.013695 | 4.366352 | 0.004884 | 0.001837 | 0.001386 | -163.211817 | 3,512.047649 | -9,586.574523 | 4,331.655684 | -0.284922 | 0.00819 | 0.293112 |
CHEMBL100251 | conf_01 | [H]c1nc([H])c([C@@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C(=O)N([H])[H])c5c([H])c(-c6c([H])c([H])c(F)c([H])c6[H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H] | 482.121275 | 54 | 35 | 8 | 4 | 1 | 6 | 6 | 1 | false | false | -95.346779 | -81.619482 | -13.727297 | -94.922542 | -95.012193 | 5.856 | 6.722 | 0.107 | 8.916 | -9.885 | 7.186 | 17.895 | -22.274 | 11.818 | -8.01 | 0.007867 | 0.001405 | 0.001378 | 16,904.873 | 888.752 | 1,481.254 | 19,274.879 | 109.87 | 2.981 | 4.968 | 117.819 | 106.393 | 37.903 | 44.389 | 188.685 | -0.381636 | -0.283606 | 0.09803 | -0.332621 | 45,163.335477 | 338.152824 | -1,906.124049 | -1,895.725474 | -10.398574 | 4.8801 | 6.802317 | -0.621963 | 8.394863 | 0.007869 | 0.001405 | 0.001378 | -163.206328 | 3,518.615785 | -9,599.182159 | 4,337.693028 | -0.287363 | 0.004885 | 0.292249 |
CHEMBL100251 | conf_02 | [H]c1nc([H])c([C@@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C(=O)N([H])[H])c5c([H])c(-c6c([H])c([H])c(F)c([H])c6[H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H] | 482.121275 | 54 | 35 | 8 | 4 | 1 | 6 | 6 | 1 | false | false | -95.352161 | -81.619482 | -13.732679 | -94.927875 | -95.017718 | 4.407 | 0.661 | 2.12 | 4.936 | -7.857 | -50.564 | 5.586 | -4.831 | 4.206 | 2.271 | 0.005375 | 0.001641 | 0.0013 | 16,919.633 | 888.752 | 1,481.254 | 19,289.639 | 109.878 | 2.981 | 4.968 | 117.827 | 106.517 | 38.185 | 44.389 | 189.092 | -0.376298 | -0.279643 | 0.096655 | -0.32797 | 45,154.670878 | 338.08573 | -1,906.126808 | -1,895.725474 | -10.401334 | 3.991987 | 0.948344 | 2.424408 | 4.765824 | 0.005363 | 0.001643 | 0.0013 | -163.209463 | 3,483.282207 | -9,528.96361 | 4,302.807505 | -0.285342 | 0.007709 | 0.293052 |
CHEMBL100256 | conf_00 | [H]c1sc(-c2c(C([H])([H])C(=O)N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c([H])c([H])c([H])c3n2[H])c([H])c1[H] | 340.160934 | 48 | 24 | 4 | 9 | 0 | 3 | 2 | 1 | false | false | -68.264021 | -57.435226 | -10.828795 | -67.845642 | -67.923167 | 2.531 | -2.778 | -1.365 | 3.998 | 8.025 | 12.246 | -6.708 | -0.594 | -0.579 | -1.318 | 0.008309 | 0.00692 | 0.004252 | 13,315.54 | 888.752 | 1,481.254 | 15,685.547 | 85.145 | 2.981 | 4.968 | 93.094 | 84.671 | 35.145 | 43.35 | 163.166 | -0.354101 | -0.255973 | 0.098128 | -0.305037 | 27,102.055107 | 258.168463 | -1,358.415069 | -1,350.015257 | -8.399811 | 2.468665 | -1.775908 | -1.016955 | 3.206611 | 0.007607 | 0.006846 | 0.004071 | -114.833343 | 2,261.892162 | -6,348.584287 | 2,843.153078 | -0.266211 | 0.018671 | 0.284882 |
CHEMBL100256 | conf_01 | [H]c1sc(-c2c(C([H])([H])C(=O)N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c([H])c([H])c([H])c3n2[H])c([H])c1[H] | 340.160934 | 48 | 24 | 4 | 9 | 0 | 3 | 2 | 1 | false | false | -68.261832 | -57.435226 | -10.826606 | -67.843534 | -67.920654 | -0.348 | 3.413 | -2.956 | 4.529 | -2.999 | -4.01 | -5.245 | 5.979 | 3.989 | 8.244 | 0.008271 | 0.006026 | 0.004177 | 13,191.59 | 888.752 | 1,481.254 | 15,561.596 | 85.017 | 2.981 | 4.968 | 92.966 | 83.657 | 35.305 | 43.35 | 162.312 | -0.350941 | -0.259833 | 0.091108 | -0.305387 | 27,096.028435 | 258.148457 | -1,358.417012 | -1,350.015257 | -8.401754 | -0.315317 | 3.381049 | -2.090862 | 3.987809 | 0.00818 | 0.005603 | 0.003948 | -114.822254 | 2,227.574942 | -6,279.688293 | 2,808.561731 | -0.260558 | 0.016409 | 0.276967 |
CHEMBL100256 | conf_02 | [H]c1sc(-c2c(C([H])([H])C(=O)N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c([H])c([H])c([H])c3n2[H])c([H])c1[H] | 340.160934 | 48 | 24 | 4 | 9 | 0 | 3 | 2 | 1 | false | false | -68.269083 | -57.435226 | -10.833857 | -67.850536 | -67.927411 | 1.97 | -1.53 | -1.977 | 3.182 | -4.536 | 9.1 | 5.147 | 4.121 | -1.379 | -0.611 | 0.008137 | 0.006755 | 0.004401 | 13,193.559 | 888.752 | 1,481.254 | 15,563.565 | 85.116 | 2.981 | 4.968 | 93.065 | 83.29 | 35.156 | 43.35 | 161.796 | -0.35602 | -0.263405 | 0.092614 | -0.309713 | 27,049.940226 | 257.928733 | -1,358.424554 | -1,350.015257 | -8.409296 | 2.20149 | -0.748391 | -1.70145 | 2.881246 | 0.007838 | 0.006419 | 0.004201 | -114.832713 | 2,264.83919 | -6,353.991678 | 2,845.605749 | -0.265735 | 0.010586 | 0.276321 |
CHEMBL100257 | conf_00 | [H]c1nc([H])c([C@@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C([H])([H])C([H])([H])N([H])S(=O)(=O)C([H])([H])[H])c5c([H])c(-c6c([H])c([H])c(F)c([H])c6[H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H] | 560.135211 | 64 | 39 | 10 | 9 | 1 | 6 | 7 | 1 | false | false | -109.989431 | -94.481035 | -15.508396 | -109.476855 | -109.578486 | 4.765 | 6.326 | 4.804 | 9.263 | -7.065 | 8.649 | 9.579 | -14.972 | 11.253 | -2.514 | 0.005677 | 0.001023 | 0.000917 | 20,484.218 | 888.752 | 1,481.254 | 22,854.225 | 130.241 | 2.981 | 4.968 | 138.19 | 130.119 | 38.946 | 44.836 | 213.902 | -0.374134 | -0.271724 | 0.10241 | -0.322929 | 60,896.300424 | 389.659982 | -2,458.992165 | -2,447.285238 | -11.706928 | 4.19569 | 5.907446 | 3.300468 | 7.962086 | 0.005623 | 0.001022 | 0.000918 | -196.961124 | 4,454.271098 | -12,225.083972 | 5,508.838705 | -0.284625 | 0.014918 | 0.299544 |
CHEMBL100257 | conf_01 | [H]c1nc([H])c([C@@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C([H])([H])C([H])([H])N([H])S(=O)(=O)C([H])([H])[H])c5c([H])c(-c6c([H])c([H])c(F)c([H])c6[H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H] | 560.135211 | 64 | 39 | 10 | 9 | 1 | 6 | 7 | 1 | false | false | -109.99393 | -94.481035 | -15.512895 | -109.480861 | -109.582204 | 1.957 | 0.206 | -1.627 | 2.553 | 1.349 | -39.751 | 11.57 | -25.292 | -7.243 | -12.92 | 0.004445 | 0.00131 | 0.001064 | 20,334.521 | 888.752 | 1,481.254 | 22,704.527 | 129.553 | 2.981 | 4.968 | 137.502 | 129.662 | 38.797 | 44.836 | 213.295 | -0.372282 | -0.269988 | 0.102295 | -0.321135 | 60,852.86012 | 389.505916 | -2,458.993004 | -2,447.285238 | -11.707766 | 1.919849 | 0.086622 | -1.063386 | 2.196386 | 0.004443 | 0.001311 | 0.001064 | -196.965863 | 4,546.688774 | -12,410.437202 | 5,601.778228 | -0.279176 | 0.018232 | 0.297408 |
CHEMBL100257 | conf_02 | [H]c1nc([H])c([C@@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C([H])([H])C([H])([H])N([H])S(=O)(=O)C([H])([H])[H])c5c([H])c(-c6c([H])c([H])c(F)c([H])c6[H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H] | 560.135211 | 64 | 39 | 10 | 9 | 1 | 6 | 7 | 1 | false | false | -109.984686 | -94.481035 | -15.503651 | -109.472159 | -109.57557 | 0.16 | 1.838 | -0.951 | 2.076 | 19.661 | 0.062 | -41.588 | -24.86 | 13.236 | 21.927 | 0.003497 | 0.001196 | 0.000932 | 20,724.148 | 888.752 | 1,481.254 | 23,094.155 | 130.515 | 2.981 | 4.968 | 138.464 | 133.553 | 39.258 | 44.836 | 217.647 | -0.37083 | -0.269738 | 0.101093 | -0.320284 | 60,900.406081 | 389.694007 | -2,458.986793 | -2,447.285238 | -11.701555 | 0.488525 | 1.172043 | -0.769626 | 1.484812 | 0.0035 | 0.001197 | 0.000932 | -196.96069 | 4,361.687982 | -12,040.240295 | 5,416.57808 | -0.284323 | 0.016057 | 0.30038 |
CHEMBL100258 | conf_00 | [H]Oc1c([H])c([H])c2c(-c3c([H])c([H])c([H])c4c([H])c([H])c([H])c([H])c34)c(C(=O)c3c([H])c([H])c(OC([H])(F)F)c([H])c3[H])oc2c1[H] | 430.101665 | 48 | 32 | 6 | 6 | 0 | 5 | 4 | 1 | false | false | -89.577417 | -77.230538 | -12.34688 | -89.20636 | -89.288496 | -2.059 | -4.351 | -0.234 | 4.819 | -22.285 | -21.716 | 14.046 | 4.986 | 0.982 | 8.239 | 0.005887 | 0.002562 | 0.001957 | 14,705.948 | 888.752 | 1,481.254 | 17,075.955 | 96.982 | 2.981 | 4.968 | 104.931 | 91.576 | 37.246 | 44.049 | 172.871 | -0.375689 | -0.300955 | 0.074735 | -0.338322 | 33,828.373277 | 292.016657 | -1,499.417468 | -1,489.926132 | -9.491337 | -1.265896 | -3.672893 | -0.343205 | 3.900054 | 0.005889 | 0.002515 | 0.00193 | -140.183542 | 2,968.189996 | -7,947.335749 | 3,619.948244 | -0.285596 | -0.021148 | 0.264448 |
CHEMBL100258 | conf_01 | [H]Oc1c([H])c([H])c2c(-c3c([H])c([H])c([H])c4c([H])c([H])c([H])c([H])c34)c(C(=O)c3c([H])c([H])c(OC([H])(F)F)c([H])c3[H])oc2c1[H] | 430.101665 | 48 | 32 | 6 | 6 | 0 | 5 | 4 | 1 | false | false | -89.577229 | -77.230538 | -12.346692 | -89.206095 | -89.288124 | -2.293 | -3.975 | -1.479 | 4.821 | -23.165 | -15.647 | 13.232 | -14.294 | 4.918 | 9.933 | 0.00731 | 0.002225 | 0.001826 | 14,677.462 | 888.752 | 1,481.254 | 17,047.468 | 96.966 | 2.981 | 4.968 | 104.915 | 91.356 | 37.24 | 44.049 | 172.644 | -0.376414 | -0.300982 | 0.075431 | -0.338698 | 33,823.72221 | 292.00181 | -1,499.417782 | -1,489.926132 | -9.49165 | -1.565323 | -3.408689 | -1.06204 | 3.898375 | 0.007313 | 0.002181 | 0.001796 | -140.185183 | 2,947.591667 | -7,905.991618 | 3,599.203769 | -0.286733 | -0.020171 | 0.266562 |
CHEMBL100258 | conf_02 | [H]Oc1c([H])c([H])c2c(-c3c([H])c([H])c([H])c4c([H])c([H])c([H])c([H])c34)c(C(=O)c3c([H])c([H])c(OC([H])(F)F)c([H])c3[H])oc2c1[H] | 430.101665 | 48 | 32 | 6 | 6 | 0 | 5 | 4 | 1 | false | false | -89.58142 | -77.230538 | -12.350882 | -89.210306 | -89.292109 | -2.404 | -4.674 | -0.173 | 5.258 | 10.766 | 3.117 | -0.949 | 4.085 | -4.494 | -9.817 | 0.005757 | 0.002677 | 0.001992 | 14,639.454 | 888.752 | 1,481.254 | 17,009.46 | 96.935 | 2.981 | 4.968 | 104.884 | 90.915 | 37.207 | 44.049 | 172.17 | -0.374024 | -0.296026 | 0.077998 | -0.335025 | 33,809.565106 | 291.933023 | -1,499.416764 | -1,489.926132 | -9.490632 | -1.85652 | -3.761095 | -0.218431 | 4.200025 | 0.005756 | 0.002632 | 0.001967 | -140.185072 | 2,981.266212 | -7,974.139818 | 3,633.678372 | -0.28428 | -0.017899 | 0.26638 |
CHEMBL100259 | conf_01 | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])c([H])c(=O)n([H])c2=O)[C@]([H])(O[H])[C@]1([H])O[H] | 244.069536 | 29 | 17 | 8 | 5 | 4 | 2 | 7 | 4 | false | false | -55.680079 | -48.678751 | -7.001328 | -55.446502 | -55.506269 | 3.032 | -2.112 | 0.501 | 3.73 | -8.158 | 12.693 | -7.03 | -0.279 | 0.992 | 15.189 | 0.030618 | 0.010942 | 0.010297 | 8,241.327 | 888.752 | 1,481.254 | 10,611.334 | 54.573 | 2.981 | 4.968 | 62.522 | 50.916 | 32.515 | 42.36 | 125.791 | -0.419778 | -0.282357 | 0.137421 | -0.351067 | 8,894.636741 | 139.668296 | -910.099913 | -905.117719 | -4.982194 | 2.810025 | -1.803324 | 0.108307 | 3.340651 | 0.030382 | 0.010779 | 0.010155 | -82.489011 | 1,358.067214 | -3,942.202184 | 1,756.546943 | -0.335991 | 0.020208 | 0.356198 |
CHEMBL100259 | conf_00 | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])c([H])c(=O)n([H])c2=O)[C@]([H])(O[H])[C@]1([H])O[H] | 244.069536 | 29 | 17 | 8 | 5 | 4 | 2 | 7 | 4 | false | false | -55.682482 | -48.678751 | -7.003731 | -55.448918 | -55.508165 | 7.381 | 1.904 | 0.918 | 7.677 | -10.337 | 9.483 | 10.723 | 11.05 | -0.442 | -0.386 | 0.028686 | 0.010634 | 0.008868 | 8,163.87 | 888.752 | 1,481.254 | 10,533.876 | 54.582 | 2.981 | 4.968 | 62.531 | 49.58 | 32.756 | 42.36 | 124.696 | -0.40587 | -0.269082 | 0.136788 | -0.337476 | 8,893.451469 | 139.663929 | -910.100715 | -905.117719 | -4.982997 | 7.148298 | 1.868563 | 0.698984 | 7.421474 | 0.028085 | 0.010313 | 0.008588 | -82.490195 | 1,331.219031 | -3,888.619682 | 1,729.812218 | -0.316974 | 0.033404 | 0.350378 |
CHEMBL100259 | conf_02 | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])c([H])c(=O)n([H])c2=O)[C@]([H])(O[H])[C@]1([H])O[H] | 244.069536 | 29 | 17 | 8 | 5 | 4 | 2 | 7 | 4 | false | false | -55.680625 | -48.678751 | -7.001875 | -55.447006 | -55.507142 | 2.74 | -4.214 | 0.155 | 5.029 | -11.191 | 4.025 | 4.888 | 14.092 | -1.244 | 6.303 | 0.030708 | 0.009848 | 0.008436 | 8,377.326 | 888.752 | 1,481.254 | 10,747.333 | 54.91 | 2.981 | 4.968 | 62.859 | 51.392 | 32.815 | 42.36 | 126.567 | -0.414517 | -0.2803 | 0.134217 | -0.347408 | 8,892.076099 | 139.657016 | -910.092701 | -905.117719 | -4.974982 | 2.401397 | -3.511346 | 0.003235 | 4.253971 | 0.030616 | 0.009704 | 0.008334 | -82.48964 | 1,324.18185 | -3,874.576804 | 1,722.813315 | -0.333024 | 0.023003 | 0.356027 |
CHEMBL10026 | conf_00 | [H]/C(=C1\C(=O)c2c([H])c([H])c([H])c([H])c2O[C@@]1([H])c1c([H])c([H])c([H])c([H])c1[H])c1c([H])c([H])nc([H])c1[H] | 313.110279 | 39 | 24 | 3 | 2 | 1 | 4 | 3 | 0 | false | false | -63.630051 | -53.702503 | -9.927547 | -63.314798 | -63.382626 | -2.021 | 0.424 | -1.431 | 2.512 | -0.839 | -0.21 | 9.146 | 7.216 | 7.65 | -8.308 | 0.013172 | 0.005902 | 0.004902 | 10,313.345 | 888.752 | 1,481.254 | 12,683.351 | 70.347 | 2.981 | 4.968 | 78.296 | 64.95 | 34.704 | 43.103 | 142.757 | -0.375262 | -0.302031 | 0.073232 | -0.338647 | 21,649.095919 | 235.461068 | -1,013.37869 | -1,005.773256 | -7.605434 | -1.817486 | 0.351174 | -1.031841 | 2.119263 | 0.013096 | 0.005906 | 0.004894 | -98.99985 | 1,915.017706 | -5,178.142223 | 2,348.776664 | -0.314981 | -0.02427 | 0.29071 |
CHEMBL10026 | conf_02 | [H]/C(=C1\C(=O)c2c([H])c([H])c([H])c([H])c2O[C@@]1([H])c1c([H])c([H])c([H])c([H])c1[H])c1c([H])c([H])nc([H])c1[H] | 313.110279 | 39 | 24 | 3 | 2 | 1 | 4 | 3 | 0 | false | false | -63.630157 | -53.702503 | -9.927654 | -63.31496 | -63.382885 | -2.015 | 0.826 | -1.169 | 2.472 | 0.139 | -1.648 | 4.484 | 4.369 | 11.274 | -4.623 | 0.013841 | 0.005888 | 0.004941 | 10,343.172 | 888.752 | 1,481.254 | 12,713.178 | 70.383 | 2.981 | 4.968 | 78.332 | 65.207 | 34.649 | 43.103 | 142.959 | -0.375407 | -0.301382 | 0.074025 | -0.338394 | 21,650.252511 | 235.466901 | -1,013.378706 | -1,005.773256 | -7.60545 | -1.783458 | 0.657421 | -0.800065 | 2.062287 | 0.013749 | 0.005892 | 0.004932 | -98.999759 | 1,920.239384 | -5,188.633133 | 2,354.046247 | -0.313405 | -0.023974 | 0.289431 |
CHEMBL10026 | conf_01 | [H]/C(=C1\C(=O)c2c([H])c([H])c([H])c([H])c2O[C@@]1([H])c1c([H])c([H])c([H])c([H])c1[H])c1c([H])c([H])nc([H])c1[H] | 313.110279 | 39 | 24 | 3 | 2 | 1 | 4 | 3 | 0 | false | false | -63.629984 | -53.702503 | -9.927481 | -63.314759 | -63.38198 | -1.919 | 0.292 | -1.51 | 2.459 | -2.165 | 0.166 | 9.987 | 9.023 | 7.178 | -7.822 | 0.01276 | 0.005957 | 0.004915 | 10,302.445 | 888.752 | 1,481.254 | 12,672.452 | 70.343 | 2.981 | 4.968 | 78.292 | 63.652 | 34.724 | 43.103 | 141.478 | -0.375127 | -0.301478 | 0.073649 | -0.338303 | 21,649.549703 | 235.464155 | -1,013.378875 | -1,005.773256 | -7.605619 | -1.743424 | 0.239034 | -1.102221 | 2.076429 | 0.012697 | 0.00596 | 0.004908 | -98.999075 | 1,914.19703 | -5,176.502133 | 2,347.95611 | -0.315532 | -0.022986 | 0.292546 |
CHEMBL100260 | conf_00 | [H]c1nn(C([H])([H])[H])c(=O)c2c1N(C(=O)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])Oc1c([H])c([H])c([H])c([H])c1OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O2 | 416.20597 | 58 | 30 | 9 | 11 | 0 | 3 | 8 | 0 | false | false | -91.290266 | -77.938073 | -13.352193 | -90.791639 | -90.882147 | 1.731 | -3.2 | 2.519 | 4.426 | -6.12 | 23.917 | -0.99 | -0.524 | -3.453 | 7.11 | 0.012852 | 0.001521 | 0.001428 | 17,011.995 | 888.752 | 1,481.254 | 19,382.001 | 106.35 | 2.981 | 4.968 | 114.299 | 109.237 | 37.301 | 43.951 | 190.489 | -0.355836 | -0.276492 | 0.079344 | -0.316164 | 34,728.004022 | 283.818404 | -1,410.704038 | -1,400.80295 | -9.901087 | 2.253815 | -2.874051 | 2.96411 | 4.703807 | 0.012781 | 0.001514 | 0.001421 | -134.53699 | 2,856.8633 | -7,599.532835 | 3,466.549299 | -0.28122 | 0.019162 | 0.300382 |
CHEMBL100260 | conf_01 | [H]c1nn(C([H])([H])[H])c(=O)c2c1N(C(=O)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])Oc1c([H])c([H])c([H])c([H])c1OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O2 | 416.20597 | 58 | 30 | 9 | 11 | 0 | 3 | 8 | 0 | false | false | -91.295834 | -77.938073 | -13.357762 | -90.796581 | -90.884842 | 4.387 | -0.694 | 3.736 | 5.805 | -8.597 | -3.833 | -9.158 | -14.455 | -3.887 | 17.755 | 0.006443 | 0.004908 | 0.003416 | 16,700.882 | 888.752 | 1,481.254 | 19,070.888 | 105.969 | 2.981 | 4.968 | 113.918 | 105.854 | 35.957 | 43.951 | 185.761 | -0.351155 | -0.268831 | 0.082324 | -0.309993 | 34,717.883013 | 283.754299 | -1,410.711415 | -1,400.80295 | -9.908464 | 4.063565 | -0.416199 | 3.988815 | 5.709329 | 0.006414 | 0.004835 | 0.003377 | -134.542828 | 3,261.127145 | -8,408.44223 | 3,871.203959 | -0.287744 | 0.027275 | 0.315019 |
CHEMBL100260 | conf_02 | [H]c1nn(C([H])([H])[H])c(=O)c2c1N(C(=O)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])Oc1c([H])c([H])c([H])c([H])c1OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])O2 | 416.20597 | 58 | 30 | 9 | 11 | 0 | 3 | 8 | 0 | false | false | -91.285177 | -77.938073 | -13.347105 | -90.786639 | -90.878121 | -1.311 | -1.192 | 5.599 | 5.872 | -36.142 | 16.283 | 13.019 | -23.078 | 12.863 | 23.123 | 0.011094 | 0.001654 | 0.001507 | 17,186.296 | 888.752 | 1,481.254 | 19,556.302 | 106.492 | 2.981 | 4.968 | 114.441 | 111.278 | 37.311 | 43.951 | 192.539 | -0.357902 | -0.275324 | 0.082578 | -0.316613 | 34,719.323343 | 283.780532 | -1,410.69346 | -1,400.80295 | -9.89051 | -1.035305 | -0.425746 | 5.563397 | 5.674901 | 0.010938 | 0.001651 | 0.001502 | -134.539479 | 2,874.996446 | -7,635.608733 | 3,484.505212 | -0.27953 | 0.020249 | 0.299779 |
CHEMBL100262 | conf_00 | [H]O[C@]1([H])[C@@]([H])(C([H])([H])[H])O[C@@]([H])(n2c([H])c(-c3c([H])c([H])c(F)c([H])c3[H])c3c(N([H])c4c([H])c([H])c(F)c([H])c4[H])nc([H])nc32)[C@]1([H])O[H] | 438.150347 | 52 | 32 | 9 | 7 | 4 | 5 | 7 | 3 | false | false | -92.874201 | -80.080269 | -12.793932 | -92.456501 | -92.541579 | -3.546 | 0.834 | -1.012 | 3.781 | -18.712 | 5.175 | 1.64 | 1.705 | 5.148 | 17.072 | 0.006206 | 0.002568 | 0.00192 | 15,720.593 | 888.752 | 1,481.254 | 18,090.599 | 102.732 | 2.981 | 4.968 | 110.681 | 97.748 | 37.21 | 44.104 | 179.062 | -0.374894 | -0.26862 | 0.106273 | -0.321757 | 34,331.290385 | 287.529782 | -1,531.275213 | -1,521.654791 | -9.620422 | -2.88744 | 1.208463 | -0.700541 | 3.207561 | 0.006195 | 0.00254 | 0.001905 | -143.154433 | 3,138.385005 | -8,329.96247 | 3,803.500084 | -0.275476 | 0.019002 | 0.294477 |
CHEMBL100262 | conf_01 | [H]O[C@]1([H])[C@@]([H])(C([H])([H])[H])O[C@@]([H])(n2c([H])c(-c3c([H])c([H])c(F)c([H])c3[H])c3c(N([H])c4c([H])c([H])c(F)c([H])c4[H])nc([H])nc32)[C@]1([H])O[H] | 438.150347 | 52 | 32 | 9 | 7 | 4 | 5 | 7 | 3 | false | false | -92.875347 | -80.080269 | -12.795078 | -92.45757 | -92.541849 | -6.313 | 0.564 | 0.834 | 6.395 | 2.688 | 14.096 | -3.821 | -3.876 | -7.188 | 1.133 | 0.006238 | 0.002546 | 0.001918 | 15,589.145 | 888.752 | 1,481.254 | 17,959.152 | 102.589 | 2.981 | 4.968 | 110.538 | 96.064 | 37.214 | 44.104 | 177.382 | -0.370609 | -0.264914 | 0.105695 | -0.317761 | 34,327.207819 | 287.508027 | -1,531.271653 | -1,521.654791 | -9.616862 | -4.86721 | 1.149156 | 0.745496 | 5.056288 | 0.00622 | 0.002517 | 0.001902 | -143.161784 | 3,145.697654 | -8,345.338999 | 3,811.57545 | -0.27365 | 0.021443 | 0.295094 |
CHEMBL100262 | conf_02 | [H]O[C@]1([H])[C@@]([H])(C([H])([H])[H])O[C@@]([H])(n2c([H])c(-c3c([H])c([H])c(F)c([H])c3[H])c3c(N([H])c4c([H])c([H])c(F)c([H])c4[H])nc([H])nc32)[C@]1([H])O[H] | 438.150347 | 52 | 32 | 9 | 7 | 4 | 5 | 7 | 3 | false | false | -92.878251 | -80.080269 | -12.797981 | -92.461018 | -92.545095 | -1.378 | 2.107 | 0.475 | 2.562 | -29.018 | -6.749 | 1.055 | -6.18 | -2.549 | 27.963 | 0.006429 | 0.002447 | 0.001814 | 15,490.977 | 888.752 | 1,481.254 | 17,860.984 | 101.876 | 2.981 | 4.968 | 109.825 | 95.573 | 37.279 | 44.104 | 176.956 | -0.380679 | -0.274677 | 0.106002 | -0.327678 | 34,357.771946 | 287.622424 | -1,531.281211 | -1,521.654791 | -9.62642 | -0.551478 | 2.578167 | 0.67508 | 2.721545 | 0.006419 | 0.002413 | 0.001796 | -143.162577 | 3,121.417016 | -8,295.573085 | 3,786.079794 | -0.282021 | 0.01219 | 0.294211 |
CHEMBL100264 | conf_00 | [H]c1c([H])c(N([H])c2nc(N3C([H])([H])C([H])([H])OC([H])([H])C3([H])[H])nc3c([H])c([H])c([H])c([H])c23)c([H])c([H])c1Cl | 340.109089 | 41 | 24 | 6 | 3 | 0 | 4 | 5 | 1 | false | false | -67.583359 | -57.64197 | -9.941389 | -67.246256 | -67.315565 | -1.108 | 2.531 | 0.257 | 2.776 | -0.175 | -13.601 | -3.153 | -4.929 | 4.716 | 3.328 | 0.009085 | 0.004547 | 0.003117 | 10,938.169 | 888.752 | 1,481.254 | 13,308.175 | 74.018 | 2.981 | 4.968 | 81.967 | 66.739 | 35.782 | 43.353 | 145.874 | -0.355362 | -0.269267 | 0.086095 | -0.312314 | 23,110.695295 | 238.272993 | -1,449.430739 | -1,441.963163 | -7.467576 | -1.393121 | 2.684277 | 0.330393 | 3.042251 | 0.009086 | 0.004416 | 0.003056 | -117.405677 | 2,083.8082 | -6,118.722231 | 2,702.91937 | -0.271181 | 0.004836 | 0.276017 |
CHEMBL100264 | conf_01 | [H]c1c([H])c(N([H])c2nc(N3C([H])([H])C([H])([H])OC([H])([H])C3([H])[H])nc3c([H])c([H])c([H])c([H])c23)c([H])c([H])c1Cl | 340.109089 | 41 | 24 | 6 | 3 | 0 | 4 | 5 | 1 | false | false | -67.579511 | -57.64197 | -9.937541 | -67.242458 | -67.311492 | 0.254 | -1.006 | -1.24 | 1.618 | -15.712 | 2.794 | 11.728 | 6.237 | 6.141 | 3.984 | 0.013019 | 0.003567 | 0.003014 | 10,896.55 | 888.752 | 1,481.254 | 13,266.557 | 73.981 | 2.981 | 4.968 | 81.93 | 66.242 | 35.699 | 43.353 | 145.294 | -0.356846 | -0.270358 | 0.086489 | -0.313602 | 23,107.610829 | 238.251076 | -1,449.426675 | -1,441.963163 | -7.463512 | -0.576677 | -0.487154 | -0.948794 | 1.212471 | 0.013026 | 0.003464 | 0.002941 | -117.403527 | 2,077.069094 | -6,105.339701 | 2,696.278436 | -0.271969 | 0.001567 | 0.273535 |
CHEMBL100264 | conf_02 | [H]c1c([H])c(N([H])c2nc(N3C([H])([H])C([H])([H])OC([H])([H])C3([H])[H])nc3c([H])c([H])c([H])c([H])c23)c([H])c([H])c1Cl | 340.109089 | 41 | 24 | 6 | 3 | 0 | 4 | 5 | 1 | false | false | -67.58332 | -57.64197 | -9.94135 | -67.246235 | -67.315355 | -1.141 | 2.559 | -0.018 | 2.802 | 2.507 | -13.542 | -5.043 | 2.356 | 0.458 | 2.536 | 0.00904 | 0.004686 | 0.003153 | 10,918.39 | 888.752 | 1,481.254 | 13,288.396 | 74.011 | 2.981 | 4.968 | 81.96 | 66.376 | 35.746 | 43.353 | 145.475 | -0.355116 | -0.268949 | 0.086167 | -0.312032 | 23,112.274076 | 238.281702 | -1,449.43049 | -1,441.963163 | -7.467327 | -1.439166 | 2.681801 | -0.051129 | 3.043989 | 0.00904 | 0.004558 | 0.003094 | -117.405461 | 2,089.833641 | -6,130.742189 | 2,708.914261 | -0.27065 | 0.005078 | 0.275728 |
CHEMBL100266 | conf_02 | [H]c1c([H])c(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])c(S(=O)(=O)N([H])c2nnc(S(=O)(=O)N([H])[H])s2)c1[H] | 435.034096 | 44 | 27 | 14 | 11 | 0 | 2 | 10 | 2 | false | false | -85.22343 | -75.076193 | -10.147237 | -84.883681 | -84.9724 | 3.769 | 1.952 | -2.42 | 4.887 | -15.136 | -8.691 | 14.843 | 6.074 | -0.609 | 0.293 | 0.005456 | 0.005416 | 0.003574 | 16,390.517 | 888.752 | 1,481.254 | 18,760.523 | 98.455 | 2.981 | 4.968 | 106.404 | 106.662 | 35.979 | 44.084 | 186.725 | -0.355699 | -0.307178 | 0.048521 | -0.331439 | 30,831.723355 | 272.014206 | -2,423.41607 | -2,416.305616 | -7.110455 | 3.568192 | 1.290741 | -1.395834 | 4.043063 | 0.005432 | 0.004853 | 0.00331 | -169.542509 | 3,373.999226 | -10,040.122698 | 4,412.288265 | -0.288 | -0.017712 | 0.270288 |
CHEMBL100266 | conf_00 | [H]c1c([H])c(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])c(S(=O)(=O)N([H])c2nnc(S(=O)(=O)N([H])[H])s2)c1[H] | 435.034096 | 44 | 27 | 14 | 11 | 0 | 2 | 10 | 2 | false | false | -85.232741 | -75.076193 | -10.156548 | -84.892088 | -84.977024 | 4.064 | -3.022 | -0.925 | 5.147 | -0.155 | -8.863 | -13.663 | 11.337 | 18.073 | 13.818 | 0.008746 | 0.004461 | 0.003521 | 15,644.916 | 888.752 | 1,481.254 | 18,014.923 | 96.926 | 2.981 | 4.968 | 104.875 | 98.961 | 35.718 | 44.084 | 178.762 | -0.342258 | -0.310266 | 0.031991 | -0.32627 | 30,827.325542 | 271.946049 | -2,423.423379 | -2,416.305616 | -7.117763 | 3.066864 | -2.379856 | -0.123068 | 3.883879 | 0.008337 | 0.004089 | 0.003225 | -169.555067 | 3,463.212563 | -10,218.79573 | 4,501.756315 | -0.279239 | -0.020796 | 0.258443 |
CHEMBL100266 | conf_01 | [H]c1c([H])c(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])c(S(=O)(=O)N([H])c2nnc(S(=O)(=O)N([H])[H])s2)c1[H] | 435.034096 | 44 | 27 | 14 | 11 | 0 | 2 | 10 | 2 | false | false | -85.228161 | -75.076193 | -10.151968 | -84.888227 | -84.975051 | 1.263 | -1.494 | 0.666 | 2.067 | -10.191 | 17.872 | 11.036 | 2.612 | 31.209 | -0.845 | 0.006204 | 0.004957 | 0.003413 | 16,120.375 | 888.752 | 1,481.254 | 18,490.381 | 98.066 | 2.981 | 4.968 | 106.015 | 102.668 | 35.985 | 44.084 | 182.737 | -0.35594 | -0.306547 | 0.049394 | -0.331243 | 30,823.137262 | 271.959978 | -2,423.416802 | -2,416.305616 | -7.111186 | 1.792068 | -0.965811 | 0.322356 | 2.061119 | 0.005918 | 0.004791 | 0.003275 | -169.545185 | 3,371.624055 | -10,035.243379 | 4,409.784518 | -0.299068 | -0.019893 | 0.279175 |
CHEMBL10027 | conf_00 | [H]c1c([H])c2c(c([H])c1OC([H])([H])[H])[C@@]([H])(C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])c1c([H])c([H])c3c(c1[H])OC([H])([H])O3)C([H])([H])C([H])([H])C2([H])[H] | 353.199094 | 53 | 26 | 4 | 8 | 1 | 4 | 4 | 0 | false | false | -76.02332 | -63.9852 | -12.038121 | -75.556095 | -75.634286 | -1.317 | -0.582 | 0.864 | 1.679 | 3.809 | 5.159 | 0.381 | 1.693 | 1.493 | -4.19 | 0.01442 | 0.002617 | 0.002422 | 13,505.325 | 888.752 | 1,481.254 | 15,875.331 | 88.633 | 2.981 | 4.968 | 96.582 | 84.983 | 36.123 | 43.462 | 164.567 | -0.340237 | -0.226076 | 0.114162 | -0.283156 | 28,615.190967 | 260.468611 | -1,133.822031 | -1,124.577948 | -9.244083 | -1.115986 | -0.761818 | 0.916894 | 1.632938 | 0.014395 | 0.002593 | 0.002401 | -111.483914 | 2,269.241886 | -6,048.840198 | 2,757.305354 | -0.277827 | 0.063772 | 0.341599 |
CHEMBL10027 | conf_01 | [H]c1c([H])c2c(c([H])c1OC([H])([H])[H])[C@@]([H])(C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])c1c([H])c([H])c3c(c1[H])OC([H])([H])O3)C([H])([H])C([H])([H])C2([H])[H] | 353.199094 | 53 | 26 | 4 | 8 | 1 | 4 | 4 | 0 | false | false | -76.03317 | -63.9852 | -12.04797 | -75.565915 | -75.642335 | 0.714 | -0.259 | 0.14 | 0.772 | -5.525 | 4.958 | 8.492 | 1.987 | 3.349 | -2.967 | 0.008501 | 0.007089 | 0.005234 | 13,335.261 | 888.752 | 1,481.254 | 15,705.267 | 88.501 | 2.981 | 4.968 | 96.45 | 82.486 | 34.892 | 43.462 | 160.84 | -0.34116 | -0.224224 | 0.116937 | -0.282692 | 28,618.351938 | 260.476064 | -1,133.832611 | -1,124.577948 | -9.254663 | 0.572964 | -0.712273 | 0.167802 | 0.929396 | 0.00847 | 0.006984 | 0.005167 | -111.492834 | 2,538.570879 | -6,588.087647 | 3,027.231721 | -0.268191 | 0.060481 | 0.328671 |
CHEMBL10027 | conf_02 | [H]c1c([H])c2c(c([H])c1OC([H])([H])[H])[C@@]([H])(C([H])([H])N(C([H])([H])[H])C([H])([H])C([H])([H])c1c([H])c([H])c3c(c1[H])OC([H])([H])O3)C([H])([H])C([H])([H])C2([H])[H] | 353.199094 | 53 | 26 | 4 | 8 | 1 | 4 | 4 | 0 | false | false | -76.028524 | -63.9852 | -12.043324 | -75.561557 | -75.639185 | -1.195 | 0.63 | -1.019 | 1.692 | -2.036 | 3.835 | 5.204 | 1.209 | 2.573 | -3.168 | 0.011001 | 0.003667 | 0.003225 | 13,490.649 | 888.752 | 1,481.254 | 15,860.655 | 88.686 | 2.981 | 4.968 | 96.635 | 84.148 | 35.772 | 43.462 | 163.382 | -0.342645 | -0.220022 | 0.122623 | -0.281334 | 28,634.552516 | 260.554299 | -1,133.827329 | -1,124.577948 | -9.249381 | -0.805319 | 0.241562 | -0.70724 | 1.098672 | 0.010929 | 0.003595 | 0.003166 | -111.482654 | 2,359.88152 | -6,230.723405 | 2,848.544852 | -0.272534 | 0.067046 | 0.33958 |
CHEMBL100271 | conf_00 | [H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])S[C@@]2([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])S[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 577.300799 | 86 | 39 | 9 | 12 | 7 | 4 | 7 | 3 | false | false | -119.867898 | -101.473395 | -18.394503 | -119.096792 | -119.211892 | -0.302 | -5.093 | -3.657 | 6.278 | -38.769 | 10.632 | 12.907 | -8.295 | -12.934 | 25.862 | 0.004718 | 0.001419 | 0.001256 | 24,629.103 | 888.752 | 1,481.254 | 26,999.109 | 154.481 | 2.981 | 4.968 | 162.43 | 158.828 | 38.493 | 44.926 | 242.247 | -0.352876 | -0.226101 | 0.126775 | -0.289489 | 73,376.875404 | 411.359045 | -2,431.222888 | -2,416.977969 | -14.244919 | -0.731769 | -3.811843 | -2.969014 | 4.886786 | 0.004721 | 0.00142 | 0.001257 | -199.214262 | 5,256.533569 | -13,789.088063 | 6,300.639796 | -0.291632 | 0.056779 | 0.34841 |
CHEMBL100271 | conf_01 | [H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])S[C@@]2([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])S[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 577.300799 | 86 | 39 | 9 | 12 | 7 | 4 | 7 | 3 | false | false | -119.864709 | -101.473395 | -18.391314 | -119.093598 | -119.2082 | 0.762 | -3.052 | -4.946 | 5.863 | -27.476 | 12.506 | 8.902 | -5.647 | -6.796 | 18.574 | 0.003607 | 0.001594 | 0.001298 | 24,599.749 | 888.752 | 1,481.254 | 26,969.755 | 154.378 | 2.981 | 4.968 | 162.327 | 157.664 | 38.611 | 44.926 | 241.202 | -0.354761 | -0.228247 | 0.126515 | -0.291504 | 73,365.679624 | 411.324235 | -2,431.21827 | -2,416.977969 | -14.240301 | 0.206378 | -2.185111 | -3.874146 | 4.452675 | 0.003607 | 0.001595 | 0.001299 | -199.21354 | 5,227.375079 | -13,730.50709 | 6,271.21768 | -0.295209 | 0.056698 | 0.351907 |
CHEMBL100271 | conf_02 | [H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])S[C@@]2([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])S[C@@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H] | 577.300799 | 86 | 39 | 9 | 12 | 7 | 4 | 7 | 3 | false | false | -119.868211 | -101.473395 | -18.394816 | -119.097481 | -119.210442 | -5.891 | 2.455 | -0.857 | 6.441 | -28.648 | -11.702 | 8.318 | -0.552 | 3.93 | 20.33 | 0.005151 | 0.001307 | 0.001147 | 24,226.174 | 888.752 | 1,481.254 | 26,596.18 | 153.438 | 2.981 | 4.968 | 161.387 | 154.244 | 38.578 | 44.926 | 237.748 | -0.348381 | -0.21741 | 0.130971 | -0.282895 | 73,478.240242 | 411.662487 | -2,431.219868 | -2,416.977969 | -14.241899 | -5.645803 | 2.736463 | -0.394657 | 6.28642 | 0.00514 | 0.001308 | 0.001147 | -199.229008 | 5,233.856445 | -13,745.651933 | 6,279.89695 | -0.287075 | 0.067313 | 0.354387 |
CHEMBL100273 | conf_00 | [H]ON([H])C(=O)[C@@]([H])(C([H])([H])N(C([H])([H])[H])S(=O)(=O)C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | 337.167142 | 49 | 22 | 9 | 15 | 2 | 0 | 5 | 2 | false | false | -73.963268 | -63.738852 | -10.224417 | -73.530188 | -73.614353 | -2.409 | 1.385 | -2.595 | 3.803 | 8.665 | -9.815 | 6.012 | -20.792 | 5.903 | -14.677 | 0.009838 | 0.006726 | 0.005992 | 15,466.969 | 888.752 | 1,481.254 | 17,836.975 | 92.719 | 2.981 | 4.968 | 100.668 | 99.152 | 34.664 | 43.324 | 177.14 | -0.381934 | -0.214866 | 0.167068 | -0.2984 | 22,138.044359 | 221.617183 | -1,448.924098 | -1,441.365174 | -7.558924 | -2.621929 | 1.176074 | -2.531387 | 3.829567 | 0.00966 | 0.006633 | 0.005984 | -118.354196 | 2,359.490028 | -6,675.035933 | 2,985.02401 | -0.302073 | 0.091263 | 0.393336 |
CHEMBL100273 | conf_01 | [H]ON([H])C(=O)[C@@]([H])(C([H])([H])N(C([H])([H])[H])S(=O)(=O)C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | 337.167142 | 49 | 22 | 9 | 15 | 2 | 0 | 5 | 2 | false | false | -73.959066 | -63.738852 | -10.220214 | -73.525876 | -73.609432 | -4.936 | -1.08 | -3.238 | 6.001 | 22.191 | 0.95 | -12.3 | -14.718 | 3.197 | -9.891 | 0.011423 | 0.006952 | 0.005678 | 15,304.157 | 888.752 | 1,481.254 | 17,674.163 | 92.514 | 2.981 | 4.968 | 100.463 | 97.998 | 34.537 | 43.324 | 175.858 | -0.379264 | -0.21519 | 0.164074 | -0.297227 | 22,140.855418 | 221.612941 | -1,448.919134 | -1,441.365174 | -7.553961 | -4.856747 | -1.092547 | -2.981024 | 5.802426 | 0.011252 | 0.006901 | 0.005616 | -118.346411 | 2,389.215084 | -6,734.766217 | 3,015.02832 | -0.301772 | 0.087014 | 0.388786 |
CHEMBL100273 | conf_02 | [H]ON([H])C(=O)[C@@]([H])(C([H])([H])N(C([H])([H])[H])S(=O)(=O)C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] | 337.167142 | 49 | 22 | 9 | 15 | 2 | 0 | 5 | 2 | false | false | -73.963528 | -63.738852 | -10.224676 | -73.530378 | -73.613328 | -4.499 | 0.145 | -4.094 | 6.084 | 22.046 | -3.678 | -10.164 | -10.028 | 6.422 | -11.882 | 0.010099 | 0.007064 | 0.006459 | 15,248.9 | 888.752 | 1,481.254 | 17,618.906 | 92.506 | 2.981 | 4.968 | 100.455 | 96.743 | 34.515 | 43.324 | 174.582 | -0.378839 | -0.211799 | 0.167041 | -0.295319 | 22,133.011588 | 221.557251 | -1,448.922363 | -1,441.365174 | -7.55719 | -4.501198 | 0.148041 | -3.743167 | 5.856108 | 0.00992 | 0.006991 | 0.006448 | -118.350782 | 2,394.433477 | -6,745.247532 | 3,020.29184 | -0.299503 | 0.094237 | 0.39374 |
CHEMBL100276 | conf_00 | [H]c1c([H])c([H])c(C([H])([H])C2([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C(=O)N([H])c3c([H])c([H])c([H])c([H])c3Cl)C([H])([H])C2([H])[H])c([H])c1[H] | 356.165541 | 50 | 25 | 4 | 6 | 0 | 3 | 2 | 1 | false | false | -72.213922 | -60.958073 | -11.255848 | -71.776842 | -71.853024 | 0.882 | -0.125 | -2.008 | 2.197 | 4.476 | -8.268 | 9.825 | 10.954 | 7.03 | -14.301 | 0.010455 | 0.004453 | 0.003576 | 12,939.414 | 888.752 | 1,481.254 | 15,309.42 | 84.783 | 2.981 | 4.968 | 92.733 | 81.321 | 35.527 | 43.491 | 160.338 | -0.353536 | -0.247253 | 0.106283 | -0.300395 | 28,566.127718 | 262.615651 | -1,459.079331 | -1,450.332571 | -8.74676 | 0.915745 | -0.352884 | -1.623589 | 1.897144 | 0.010188 | 0.004427 | 0.003538 | -120.691188 | 2,384.269822 | -6,729.644001 | 3,007.033207 | -0.29586 | 0.043417 | 0.339277 |
CHEMBL100276 | conf_01 | [H]c1c([H])c([H])c(C([H])([H])C2([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C(=O)N([H])c3c([H])c([H])c([H])c([H])c3Cl)C([H])([H])C2([H])[H])c([H])c1[H] | 356.165541 | 50 | 25 | 4 | 6 | 0 | 3 | 2 | 1 | false | false | -72.207504 | -60.958073 | -11.249431 | -71.770313 | -71.847389 | 1.121 | 1.461 | -0.928 | 2.061 | 4.229 | -12.217 | -0.387 | -1.683 | 6.228 | -3.842 | 0.010899 | 0.002764 | 0.002488 | 12,982.684 | 888.752 | 1,481.254 | 15,352.69 | 84.922 | 2.981 | 4.968 | 92.871 | 82.409 | 36.32 | 43.491 | 162.22 | -0.34136 | -0.248333 | 0.093027 | -0.294846 | 28,536.870018 | 262.484571 | -1,459.06732 | -1,450.332571 | -8.73475 | 1.124168 | 1.198703 | -0.950966 | 1.898678 | 0.010663 | 0.00271 | 0.002431 | -120.693702 | 2,215.000482 | -6,390.807923 | 2,837.476309 | -0.276697 | 0.04404 | 0.320738 |
CHEMBL100276 | conf_02 | [H]c1c([H])c([H])c(C([H])([H])C2([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C(=O)N([H])c3c([H])c([H])c([H])c([H])c3Cl)C([H])([H])C2([H])[H])c([H])c1[H] | 356.165541 | 50 | 25 | 4 | 6 | 0 | 3 | 2 | 1 | false | false | -72.19987 | -60.958073 | -11.241797 | -71.762993 | -71.840445 | -1.217 | -2.572 | -2.798 | 3.991 | 24.432 | -3.264 | -0.508 | 4.426 | -8.398 | -23.925 | 0.015308 | 0.002221 | 0.002004 | 13,046.292 | 888.752 | 1,481.254 | 15,416.298 | 85.017 | 2.981 | 4.968 | 92.966 | 83.106 | 36.414 | 43.491 | 163.011 | -0.349676 | -0.244528 | 0.105148 | -0.297102 | 28,595.18587 | 262.751689 | -1,459.05685 | -1,450.332571 | -8.724279 | -1.26896 | -2.23146 | -2.306874 | 3.451281 | 0.015318 | 0.002156 | 0.001952 | -120.69345 | 2,188.269061 | -6,338.085293 | 2,811.494684 | -0.28912 | 0.044886 | 0.334006 |
CHEMBL100280 | conf_02 | [H]ON([H])C(=O)c1c([H])c([H])c([H])c(C([H])([H])N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])c1N(C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H] | 435.146407 | 55 | 30 | 10 | 10 | 0 | 3 | 7 | 2 | false | false | -91.948067 | -79.272568 | -12.675499 | -91.48978 | -91.579809 | 1.482 | 6.809 | 4.811 | 8.469 | -1.479 | 20.296 | -13.814 | -1.807 | 0.223 | 15.294 | 0.005758 | 0.004432 | 0.003004 | 17,036.299 | 888.752 | 1,481.254 | 19,406.305 | 106.885 | 2.981 | 4.968 | 114.834 | 109.102 | 36.297 | 44.084 | 189.483 | -0.35628 | -0.261185 | 0.095095 | -0.308733 | 36,014.722108 | 292.454786 | -1,789.233358 | -1,779.923564 | -9.309794 | 1.506328 | 5.927686 | 4.386521 | 7.52649 | 0.005543 | 0.004381 | 0.00293 | -150.256406 | 3,455.837118 | -9,321.559171 | 4,226.799354 | -0.289708 | 0.025177 | 0.314884 |
CHEMBL100280 | conf_00 | [H]ON([H])C(=O)c1c([H])c([H])c([H])c(C([H])([H])N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])c1N(C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H] | 435.146407 | 55 | 30 | 10 | 10 | 0 | 3 | 7 | 2 | false | false | -91.953454 | -79.272568 | -12.680887 | -91.495485 | -91.583991 | 2.239 | -5.757 | 0.036 | 6.178 | 12.261 | 7.62 | -0.602 | 4.456 | -6.442 | -11.659 | 0.010323 | 0.003285 | 0.002818 | 16,975.689 | 888.752 | 1,481.254 | 19,345.695 | 107.169 | 2.981 | 4.968 | 115.118 | 106.114 | 36.078 | 44.084 | 186.276 | -0.344871 | -0.27352 | 0.071351 | -0.309195 | 36,006.905598 | 292.432594 | -1,789.246029 | -1,779.923564 | -9.322465 | 1.963921 | -5.520717 | -0.07384 | 5.860099 | 0.010312 | 0.003273 | 0.002809 | -150.256375 | 3,488.23773 | -9,387.541421 | 4,260.370627 | -0.28529 | 0.011892 | 0.297182 |
CHEMBL100280 | conf_01 | [H]ON([H])C(=O)c1c([H])c([H])c([H])c(C([H])([H])N2C([H])([H])C([H])([H])OC([H])([H])C2([H])[H])c1N(C([H])([H])[H])S(=O)(=O)c1c([H])c([H])c(OC([H])([H])[H])c([H])c1[H] | 435.146407 | 55 | 30 | 10 | 10 | 0 | 3 | 7 | 2 | false | false | -91.960701 | -79.272568 | -12.688134 | -91.502724 | -91.591328 | 2.163 | -5.492 | 0.272 | 5.91 | 6.873 | -0.28 | -1.777 | 3.342 | -8.635 | -5.096 | 0.011824 | 0.00283 | 0.002545 | 16,959.711 | 888.752 | 1,481.254 | 19,329.717 | 107.025 | 2.981 | 4.968 | 114.974 | 106.208 | 36.193 | 44.084 | 186.484 | -0.359656 | -0.274445 | 0.085212 | -0.317051 | 36,016.434945 | 292.461193 | -1,789.256738 | -1,779.923564 | -9.333174 | 1.7191 | -5.270516 | 0.148019 | 5.545769 | 0.011765 | 0.002816 | 0.002532 | -150.254296 | 3,427.525024 | -9,265.843328 | 4,199.369655 | -0.301212 | 0.010933 | 0.312145 |
CHEMBL100281 | conf_00 | [H]Oc1nc([H])c([H])c([H])c1C(=O)N([H])[C@@]([H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])N([C@]([H])(C#N)c2c(C([H])([H])[H])nc([H])c([H])c2[H])C([H])([H])C1([H])[H] | 484.222289 | 64 | 36 | 9 | 9 | 2 | 4 | 7 | 2 | false | false | -101.844765 | -86.374285 | -15.47048 | -101.307113 | -101.402943 | 0.961 | -0.102 | -0.152 | 0.977 | 3.677 | -3.135 | -8.085 | 5.253 | -4.45 | 4.408 | 0.00547 | 0.002122 | 0.001822 | 18,954.964 | 888.752 | 1,481.254 | 21,324.97 | 121.298 | 2.981 | 4.968 | 129.247 | 119.712 | 37.577 | 44.402 | 201.691 | -0.363985 | -0.262711 | 0.101273 | -0.313348 | 48,981.156247 | 343.346837 | -1,598.281195 | -1,586.683022 | -11.598173 | 0.754497 | 0.223922 | -0.01488 | 0.787164 | 0.005433 | 0.00212 | 0.001816 | -154.613755 | 3,851.672629 | -9,834.616321 | 4,539.336932 | -0.300497 | 0.02166 | 0.322156 |
CHEMBL100281 | conf_01 | [H]Oc1nc([H])c([H])c([H])c1C(=O)N([H])[C@@]([H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])N([C@]([H])(C#N)c2c(C([H])([H])[H])nc([H])c([H])c2[H])C([H])([H])C1([H])[H] | 484.222289 | 64 | 36 | 9 | 9 | 2 | 4 | 7 | 2 | false | false | -101.848934 | -86.374285 | -15.474649 | -101.311071 | -101.405181 | -2.747 | -1.39 | 0.091 | 3.082 | -9.299 | -9.09 | -6.077 | 0.7 | 1.28 | 15.375 | 0.005741 | 0.003347 | 0.002619 | 18,639.525 | 888.752 | 1,481.254 | 21,009.532 | 120.708 | 2.981 | 4.968 | 128.657 | 116.953 | 36.716 | 44.402 | 198.07 | -0.366866 | -0.274786 | 0.09208 | -0.320826 | 48,999.869738 | 343.419767 | -1,598.290178 | -1,586.683022 | -11.607156 | -2.72357 | -1.5869 | 0.530352 | 3.19646 | 0.005715 | 0.003345 | 0.002615 | -154.620184 | 4,161.046483 | -10,452.792196 | 4,848.149752 | -0.319911 | 0.005021 | 0.324932 |
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