Matthew Hurley (tug27224@temple.edu) and Vincent Voelz (voelz@temple.edu) Department of Chemistry, Temple University
- 40 ligands in Mpro-x11294_2.sdf
- 259 ligands in Mpro-x12692_DMSO_removed.sdf
- 217 ligands in Mpro-P0009_2.sdf
Of these, simulations were completed for 507 systems:
Receptor | Run | Free Energy (RT) | Uncertainty (RT) | log10 Kd (M) | Uncertainty (M) | WL Increment | Complex (ns) | Ligand (ns) | Postera Link |
---|---|---|---|---|---|---|---|---|---|
x12692 | RUN253 | -36.819 | 6.695 | -15.990 | 2.908 | 0.144 | 59.41 | 161.5 | Postera Entry not found: O=C(Nc1cncnc1)C1COc2cc(Cl)c(Cl)cc2C1 |
x12692 | RUN47 | -36.550 | 8.664 | -15.873 | 3.763 | 0.059 | 95.23 | 208.3 | JUL-TUD-06b2044f-55 |
x12692 | RUN23 | -34.051 | 3.662 | -14.788 | 1.590 | 0.030 | 99.2 | 184.7 | JUL-TUD-06b2044f-50 |
x12692 | RUN111 | -33.223 | 6.372 | -14.429 | 2.767 | 0.144 | 57.47 | 161.7 | JUL-TUD-06b2044f-108 |
x12692 | RUN6 | -31.743 | 3.885 | -13.786 | 1.687 | 0.038 | 98.69 | 216.3 | JUL-TUD-06b2044f-49 |
x12692 | RUN18 | -31.476 | 7.692 | -13.670 | 3.341 | 0.038 | 91.4 | 206.2 | JUL-TUD-06b2044f-55 |
x12692 | RUN118 | -31.345 | 2.024 | -13.613 | 0.879 | 0.059 | 67.26 | 175.2 | JUL-TUD-06b2044f-46 |
x12692 | RUN2 | -31.210 | 3.440 | -13.554 | 1.494 | 0.038 | 98.51 | 217.2 | JUL-TUD-06b2044f-49 |
x12692 | RUN11 | -29.667 | 2.997 | -12.884 | 1.302 | 0.038 | 100.38 | 199.3 | JUL-TUD-06b2044f-44 |
x12692 | RUN167 | -29.146 | 5.667 | -12.658 | 2.461 | 0.074 | 68.31 | 188.5 | JUL-TUD-06b2044f-88 |
x12692 | RUN1 | -28.728 | 4.258 | -12.477 | 1.849 | 0.038 | 98.01 | 180.4 | JUL-TUD-06b2044f-49 |
x12692 | RUN38 | -28.491 | 4.379 | -12.373 | 1.902 | 0.047 | 93.38 | 206.4 | JUL-TUD-06b2044f-55 |
x12692 | RUN9 | -28.173 | 3.316 | -12.235 | 1.440 | 0.038 | 98.18 | 217.1 | JUL-TUD-06b2044f-49 |
x12692 | RUN88 | -27.687 | 6.115 | -12.024 | 2.656 | 0.180 | 57.69 | 160.3 | JUL-TUD-06b2044f-111 |
x12692 | RUN218 | -27.148 | 5.560 | -11.790 | 2.415 | 0.115 | 62.64 | 165.3 | JUL-TUD-06b2044f-80 |
x12692 | RUN238 | -26.972 | 4.833 | -11.714 | 2.099 | 0.074 | 65.52 | 182.4 | JUL-TUD-06b2044f-141 |
x12692 | RUN126 | -26.899 | 6.293 | -11.682 | 2.733 | 0.115 | 56.72 | 175.4 | JUL-TUD-06b2044f-84 |
x12692 | RUN127 | -26.822 | 3.509 | -11.649 | 1.524 | 0.115 | 59.72 | 160.2 | JUL-TUD-06b2044f-87 |
x12692 | RUN122 | -26.540 | 6.619 | -11.526 | 2.875 | 0.074 | 67.35 | 212.1 | JUL-TUD-06b2044f-87 |
x12692 | RUN14 | -26.417 | 0.695 | -11.473 | 0.302 | 0.019 | 96.07 | 172.9 | JUL-TUD-06b2044f-111 |
x12692 | RUN233 | -26.090 | 5.439 | -11.331 | 2.362 | 0.144 | 58.24 | 166.4 | JUL-TUD-06b2044f-53 |
x12692 | RUN116 | -25.774 | 1.860 | -11.193 | 0.808 | 0.180 | 51.56 | 160.8 | JUL-TUD-06b2044f-77 |
x12692 | RUN113 | -25.745 | 7.597 | -11.181 | 3.300 | 0.180 | 57.07 | 161.7 | JUL-TUD-06b2044f-145 |
x12692 | RUN22 | -25.737 | 0.741 | -11.177 | 0.322 | 0.038 | 89.89 | 195.8 | JUL-TUD-06b2044f-64 |
x12692 | RUN61 | -25.568 | 5.230 | -11.104 | 2.272 | 0.059 | 95.0 | 175.0 | JUL-TUD-06b2044f-87 |
x12692 | RUN241 | -25.418 | 6.282 | -11.039 | 2.728 | 0.180 | 63.68 | 160.9 | JUL-TUD-06b2044f-105 |
x12692 | RUN36 | -25.003 | 0.940 | -10.859 | 0.408 | 0.038 | 97.6 | 179.7 | JUL-TUD-06b2044f-107 |
x12692 | RUN184 | -24.921 | 4.069 | -10.823 | 1.767 | 0.092 | 64.38 | 200.7 | JUL-TUD-06b2044f-46 |
x12692 | RUN24 | -24.831 | 0.714 | -10.784 | 0.310 | 0.030 | 88.12 | 160.7 | JUL-TUD-06b2044f-64 |
x12692 | RUN0 | -24.828 | 3.316 | -10.783 | 1.440 | 0.038 | 97.86 | 180.0 | JUL-TUD-06b2044f-49 |
x12692 | RUN160 | -24.794 | 5.823 | -10.768 | 2.529 | 0.115 | 57.74 | 159.9 | JUL-TUD-06b2044f-113 |
x12692 | RUN5 | -24.266 | 3.035 | -10.539 | 1.318 | 0.038 | 98.07 | 216.1 | JUL-TUD-06b2044f-49 |
x12692 | RUN60 | -23.546 | 5.233 | -10.226 | 2.273 | 0.047 | 92.29 | 175.7 | JUL-TUD-06b2044f-87 |
x12692 | RUN204 | -23.426 | 4.542 | -10.174 | 1.972 | 0.180 | 59.23 | 196.3 | JUL-TUD-06b2044f-62 |
x12692 | RUN19 | -23.219 | 9.090 | -10.084 | 3.948 | 0.047 | 92.42 | 170.3 | JUL-TUD-06b2044f-55 |
x12692 | RUN39 | -23.194 | 4.286 | -10.073 | 1.861 | 0.074 | 90.72 | 168.0 | JUL-TUD-06b2044f-55 |
x12692 | RUN252 | -23.128 | 3.558 | -10.044 | 1.545 | 0.047 | 70.3 | 188.5 | Postera Entry not found: O=C(Nc1cncnc1)C1COc2cc(Cl)c(Cl)cc2C1 |
x12692 | RUN183 | -23.079 | 5.411 | -10.023 | 2.350 | 0.115 | 53.03 | 158.5 | JUL-TUD-06b2044f-67 |
x12692 | RUN4 | -23.048 | 3.415 | -10.010 | 1.483 | 0.047 | 96.1 | 186.5 | JUL-TUD-06b2044f-49 |
x12692 | RUN72 | -23.010 | 0.629 | -9.993 | 0.273 | 0.074 | 67.0 | 192.5 | JUL-TUD-06b2044f-111 |
x12692 | RUN75 | -22.915 | 5.737 | -9.952 | 2.492 | 0.115 | 55.09 | 160.0 | JUL-TUD-06b2044f-67 |
x11294 | RUN38 | -22.731 | 1.005 | -9.872 | 0.436 | 0.038 | 134.76 | 94.6 | JUL-TUD-06b2044f-143 |
x12692 | RUN151 | -22.288 | 1.761 | -9.680 | 0.765 | 0.115 | 54.09 | 155.2 | JUL-TUD-06b2044f-69 |
x12692 | RUN90 | -22.147 | 3.386 | -9.618 | 1.470 | 0.092 | 58.69 | 181.9 | JUL-TUD-06b2044f-92 |
x12692 | RUN231 | -21.687 | 4.130 | -9.418 | 1.794 | 0.115 | 57.84 | 187.8 | JUL-TUD-06b2044f-105 |
x12692 | RUN117 | -21.589 | 5.160 | -9.376 | 2.241 | 0.144 | 56.34 | 158.4 | JUL-TUD-06b2044f-77 |
x12692 | RUN120 | -21.452 | 5.514 | -9.316 | 2.395 | 0.059 | 66.96 | 187.7 | JUL-TUD-06b2044f-87 |
x12692 | RUN121 | -21.393 | 4.641 | -9.291 | 2.016 | 0.059 | 65.49 | 176.8 | JUL-TUD-06b2044f-87 |
x12692 | RUN3 | -21.350 | 4.644 | -9.272 | 2.017 | 0.038 | 96.35 | 180.7 | JUL-TUD-06b2044f-49 |
x12692 | RUN57 | -21.201 | 1.951 | -9.207 | 0.847 | 0.074 | 89.45 | 182.8 | JUL-TUD-06b2044f-113 |
x12692 | RUN29 | -21.020 | 3.296 | -9.129 | 1.432 | 0.047 | 91.24 | 170.2 | JUL-TUD-06b2044f-95 |
x12692 | RUN188 | -21.015 | 1.137 | -9.127 | 0.494 | 0.092 | 60.95 | 173.3 | JUL-TUD-06b2044f-61 |
x12692 | RUN67 | -20.753 | 1.602 | -9.013 | 0.696 | 0.144 | 63.54 | 155.9 | JUL-TUD-06b2044f-116 |
x12692 | RUN207 | -20.645 | 1.523 | -8.966 | 0.661 | 0.092 | 69.73 | 183.0 | JUL-TUD-06b2044f-59 |
x12692 | RUN221 | -20.553 | 0.668 | -8.926 | 0.290 | 0.059 | 65.77 | 175.4 | JUL-TUD-06b2044f-91 |
x12692 | RUN7 | -20.500 | 3.289 | -8.903 | 1.428 | 0.038 | 96.32 | 180.7 | JUL-TUD-06b2044f-49 |
x12692 | RUN229 | -20.388 | 0.443 | -8.855 | 0.192 | 0.092 | 71.24 | 210.7 | JUL-TUD-06b2044f-105 |
x12692 | RUN137 | -20.325 | 2.722 | -8.827 | 1.182 | 0.115 | 58.31 | 202.6 | JUL-TUD-06b2044f-69 |
x12692 | RUN250 | -20.313 | 3.966 | -8.822 | 1.723 | 0.047 | 69.53 | 209.2 | Postera Entry not found: N#Cc1cnc2cncc(N3CCN(Cc4cc(F)c(Cl)cc4Cl)C3=O)c2c1 |
x12692 | RUN191 | -20.302 | 0.897 | -8.817 | 0.389 | 0.074 | 61.25 | 184.4 | JUL-TUD-06b2044f-61 |
x12692 | RUN81 | -20.221 | 1.567 | -8.782 | 0.681 | 0.144 | 62.84 | 156.3 | JUL-TUD-06b2044f-92 |
x11294 | RUN10 | -20.163 | 0.702 | -8.757 | 0.305 | 0.038 | 145.19 | 102.2 | JUL-TUD-06b2044f-134 |
x12692 | RUN56 | -20.020 | 2.325 | -8.695 | 1.010 | 0.074 | 89.28 | 211.7 | JUL-TUD-06b2044f-113 |
x12692 | RUN251 | -20.014 | 3.589 | -8.692 | 1.559 | 0.059 | 69.55 | 208.1 | Postera Entry not found: O=C(Nc1cncnc1)C1COc2cc(Cl)c(Cl)cc2C1 |
x11294 | RUN30 | -19.992 | 2.795 | -8.683 | 1.214 | 0.030 | 145.41 | 68.5 | JUL-TUD-06b2044f-143 |
x12692 | RUN145 | -19.638 | 4.139 | -8.529 | 1.798 | 0.115 | 58.92 | 159.5 | JUL-TUD-06b2044f-103 |
x12692 | RUN181 | -19.479 | 1.262 | -8.460 | 0.548 | 0.059 | 62.43 | 187.9 | JUL-TUD-06b2044f-67 |
x12692 | RUN172 | -19.172 | 3.587 | -8.326 | 1.558 | 0.059 | 63.51 | 172.2 | JUL-TUD-06b2044f-88 |
x12692 | RUN206 | -19.138 | 3.241 | -8.311 | 1.407 | 0.059 | 67.79 | 198.8 | JUL-TUD-06b2044f-62 |
x12692 | RUN234 | -19.053 | 4.817 | -8.275 | 2.092 | 0.144 | 61.71 | 208.1 | JUL-TUD-06b2044f-84 |
x12692 | RUN107 | -19.029 | 6.045 | -8.264 | 2.625 | 0.092 | 63.81 | 180.5 | JUL-TUD-06b2044f-109 |
x12692 | RUN195 | -18.989 | 5.016 | -8.247 | 2.178 | 0.074 | 61.4 | 182.0 | JUL-TUD-06b2044f-61 |
x12692 | RUN235 | -18.914 | 1.096 | -8.214 | 0.476 | 0.092 | 61.35 | 168.1 | JUL-TUD-06b2044f-94 |
x11294 | RUN9 | -18.876 | 0.000 | -8.198 | 0.000 | 0.038 | 141.23 | 26.4 | Postera Entry not found: NA |
x12692 | RUN17 | -18.662 | 3.281 | -8.105 | 1.425 | 0.074 | 90.89 | 169.3 | JUL-TUD-06b2044f-55 |
x12692 | RUN71 | -18.528 | 1.421 | -8.046 | 0.617 | 0.092 | 62.38 | 149.0 | JUL-TUD-06b2044f-53 |
x12692 | RUN62 | -18.451 | 0.573 | -8.013 | 0.249 | 0.038 | 92.92 | 173.1 | JUL-TUD-06b2044f-112 |
x12692 | RUN138 | -18.438 | 1.879 | -8.008 | 0.816 | 0.144 | 63.46 | 209.8 | JUL-TUD-06b2044f-104 |
x12692 | RUN180 | -18.360 | 5.799 | -7.974 | 2.519 | 0.180 | 56.8 | 160.9 | JUL-TUD-06b2044f-141 |
x12692 | RUN245 | -18.358 | 1.533 | -7.973 | 0.666 | 0.144 | 64.07 | 163.9 | Postera Entry not found: CC1(C(=O)Nc2cncc3c2CCC3)COc2cc(Cl)c(Cl)cc2C1 |
x12692 | RUN141 | -18.318 | 4.430 | -7.955 | 1.924 | 0.115 | 64.7 | 185.6 | JUL-TUD-06b2044f-87 |
x12692 | RUN171 | -18.244 | 2.493 | -7.923 | 1.083 | 0.074 | 62.29 | 186.8 | JUL-TUD-06b2044f-76 |
x12692 | RUN187 | -18.012 | 1.017 | -7.823 | 0.442 | 0.059 | 59.1 | 225.0 | JUL-TUD-06b2044f-62 |
x12692 | RUN226 | -17.929 | 4.474 | -7.787 | 1.943 | 0.074 | 58.98 | 182.8 | JUL-TUD-06b2044f-105 |
x11294 | RUN0 | -17.891 | 6.193 | -7.770 | 2.690 | 0.030 | 151.25 | 90.0 | JUL-TUD-06b2044f-99 |
x12692 | RUN193 | -17.800 | 0.809 | -7.730 | 0.351 | 0.115 | 66.36 | 184.8 | JUL-TUD-06b2044f-105 |
x12692 | RUN130 | -17.753 | 1.738 | -7.710 | 0.755 | 0.115 | 58.55 | 196.7 | JUL-TUD-06b2044f-151 |
x12692 | RUN147 | -17.584 | 1.353 | -7.637 | 0.588 | 0.144 | 57.68 | 170.5 | JUL-TUD-06b2044f-81 |
x12692 | RUN179 | -17.578 | 1.488 | -7.634 | 0.646 | 0.115 | 55.8 | 155.6 | JUL-TUD-06b2044f-95 |
x11294 | RUN29 | -17.561 | 1.214 | -7.627 | 0.527 | 0.038 | 145.68 | 104.0 | JUL-TUD-06b2044f-134 |
x12692 | RUN28 | -17.544 | 3.888 | -7.619 | 1.689 | 0.059 | 95.02 | 170.5 | JUL-TUD-06b2044f-95 |
x12692 | RUN239 | -17.419 | 3.947 | -7.565 | 1.714 | 0.074 | 65.98 | 175.2 | JUL-TUD-06b2044f-88 |
x12692 | RUN211 | -17.190 | 1.088 | -7.465 | 0.473 | 0.074 | 57.54 | 173.3 | JUL-TUD-06b2044f-62 |
x12692 | RUN112 | -17.149 | 0.413 | -7.448 | 0.179 | 0.047 | 71.21 | 202.7 | JUL-TUD-06b2044f-47 |
x12692 | RUN176 | -16.889 | 5.624 | -7.335 | 2.443 | 0.144 | 55.47 | 159.2 | JUL-TUD-06b2044f-81 |
x12692 | RUN164 | -16.870 | 2.703 | -7.327 | 1.174 | 0.092 | 60.77 | 181.0 | JUL-TUD-06b2044f-40 |
x12692 | RUN175 | -16.773 | 0.752 | -7.285 | 0.327 | 0.074 | 58.69 | 171.3 | JUL-TUD-06b2044f-75 |
x12692 | RUN161 | -16.637 | 2.272 | -7.225 | 0.987 | 0.115 | 63.28 | 171.7 | JUL-TUD-06b2044f-67 |
x12692 | RUN182 | -16.598 | 5.231 | -7.209 | 2.272 | 0.115 | 55.02 | 164.4 | JUL-TUD-06b2044f-68 |
x12692 | RUN198 | -16.405 | 1.045 | -7.125 | 0.454 | 0.059 | 65.35 | 184.0 | JUL-TUD-06b2044f-40 |
x12692 | RUN102 | -16.115 | 5.386 | -6.999 | 2.339 | 0.115 | 62.46 | 160.9 | JUL-TUD-06b2044f-80 |
x12692 | RUN247 | -15.921 | 1.454 | -6.914 | 0.632 | 0.115 | 62.04 | 162.9 | Postera Entry not found: O=C1N(Cc2ccc(Cl)c(Cl)c2)CCCN1c1cncc2cc(F)c(F)cc12 |
x12692 | RUN123 | -15.854 | 0.406 | -6.885 | 0.177 | 0.047 | 70.26 | 193.7 | JUL-TUD-06b2044f-87 |
x12692 | RUN202 | -15.841 | 1.262 | -6.880 | 0.548 | 0.074 | 63.9 | 213.4 | JUL-TUD-06b2044f-40 |
x12692 | RUN8 | -15.827 | 3.922 | -6.873 | 1.703 | 0.047 | 96.85 | 179.2 | JUL-TUD-06b2044f-49 |
P0009 | RUN119 | -15.682 | 1.771 | -6.810 | 0.769 | 0.019 | 86.16 | 68.9 | Postera Entry not found: O=C(COc1cc(F)c(Cl)cc1Cl)NCCN1CCOCC1 |
x12692 | RUN83 | -15.604 | 1.638 | -6.777 | 0.711 | 0.092 | 64.4 | 220.0 | JUL-TUD-06b2044f-67 |
x12692 | RUN168 | -15.486 | 3.806 | -6.726 | 1.653 | 0.092 | 61.27 | 173.5 | JUL-TUD-06b2044f-88 |
x12692 | RUN135 | -15.485 | 5.466 | -6.725 | 2.374 | 0.092 | 59.38 | 195.5 | JUL-TUD-06b2044f-104 |
x12692 | RUN158 | -15.418 | 3.029 | -6.696 | 1.315 | 0.115 | 58.24 | 170.3 | JUL-TUD-06b2044f-104 |
x11294 | RUN17 | -15.353 | 0.898 | -6.668 | 0.390 | 0.019 | 147.8 | 93.1 | JUL-TUD-06b2044f-135 |
x12692 | RUN58 | -15.315 | 6.531 | -6.651 | 2.836 | 0.038 | 93.58 | 175.3 | JUL-TUD-06b2044f-87 |
x12692 | RUN132 | -15.232 | 2.534 | -6.615 | 1.100 | 0.074 | 63.27 | 212.2 | JUL-TUD-06b2044f-91 |
x12692 | RUN80 | -15.172 | 3.612 | -6.589 | 1.568 | 0.074 | 63.45 | 180.2 | JUL-TUD-06b2044f-113 |
x11294 | RUN26 | -15.078 | 6.365 | -6.548 | 2.764 | 0.015 | 148.93 | 98.8 | JUL-TUD-06b2044f-94 |
x12692 | RUN223 | -14.978 | 3.751 | -6.505 | 1.629 | 0.180 | 60.47 | 165.0 | JUL-TUD-06b2044f-75 |
x12692 | RUN174 | -14.849 | 3.507 | -6.449 | 1.523 | 0.144 | 56.26 | 175.6 | JUL-TUD-06b2044f-104 |
x12692 | RUN152 | -14.822 | 5.276 | -6.437 | 2.291 | 0.074 | 57.73 | 165.4 | JUL-TUD-06b2044f-141 |
x12692 | RUN49 | -14.812 | 2.179 | -6.433 | 0.946 | 0.059 | 93.84 | 162.1 | JUL-TUD-06b2044f-152 |
x12692 | RUN66 | -14.763 | 1.569 | -6.412 | 0.681 | 0.144 | 64.09 | 164.9 | JUL-TUD-06b2044f-52 |
P0009 | RUN194 | -14.749 | 1.448 | -6.405 | 0.629 | 0.092 | 45.42 | 60.9 | Postera Entry not found: Cc1noc(C)c1Cn1cc(NC(=O)Cc2cc(Cl)c(Cl)cc2F)cn1 |
x11294 | RUN23 | -14.727 | 1.927 | -6.396 | 0.837 | 0.047 | 142.68 | 85.0 | JUL-TUD-06b2044f-147 |
x11294 | RUN8 | -14.703 | 7.376 | -6.385 | 3.203 | 0.019 | 143.23 | 101.9 | JUL-TUD-06b2044f-134 |
x12692 | RUN86 | -14.687 | 4.297 | -6.379 | 1.866 | 0.092 | 63.24 | 181.8 | JUL-TUD-06b2044f-89 |
x12692 | RUN27 | -14.622 | 3.487 | -6.350 | 1.514 | 0.047 | 95.72 | 171.0 | JUL-TUD-06b2044f-95 |
x12692 | RUN200 | -14.529 | 1.004 | -6.310 | 0.436 | 0.092 | 65.4 | 184.6 | JUL-TUD-06b2044f-61 |
x12692 | RUN43 | -14.528 | 0.830 | -6.309 | 0.360 | 0.038 | 89.99 | 166.0 | JUL-TUD-06b2044f-152 |
x12692 | RUN205 | -14.466 | 0.752 | -6.283 | 0.327 | 0.092 | 64.92 | 174.2 | JUL-TUD-06b2044f-47 |
x12692 | RUN13 | -14.440 | 2.643 | -6.271 | 1.148 | 0.092 | 92.93 | 162.9 | JUL-TUD-06b2044f-152 |
x12692 | RUN77 | -14.419 | 3.438 | -6.262 | 1.493 | 0.115 | 64.42 | 198.7 | JUL-TUD-06b2044f-113 |
x12692 | RUN257 | -14.310 | 5.950 | -6.215 | 2.584 | 0.281 | 25.77 | 210.0 | Postera Entry not found: O=C1N(Cc2ccc(Cl)c(Cl)c2)CCCN1c1cncc2cc(F)c(F)cc12 |
P0009 | RUN20 | -14.303 | 1.487 | -6.212 | 0.646 | 0.059 | 42.06 | 122.7 | Postera Entry not found: COc1ncccc1CN1CCN(Cc2cc(Cl)cc(Cl)c2OC)C1=O |
x12692 | RUN53 | -14.170 | 1.113 | -6.154 | 0.483 | 0.074 | 83.84 | 165.3 | JUL-TUD-06b2044f-54 |
x11294 | RUN31 | -14.168 | 1.089 | -6.153 | 0.473 | 0.019 | 141.99 | 94.8 | JUL-TUD-06b2044f-143 |
x11294 | RUN21 | -14.131 | 1.162 | -6.137 | 0.505 | 0.019 | 150.19 | 103.6 | JUL-TUD-06b2044f-139 |
x12692 | RUN196 | -14.107 | 0.893 | -6.126 | 0.388 | 0.092 | 59.18 | 175.1 | JUL-TUD-06b2044f-86 |
x12692 | RUN214 | -14.038 | 1.799 | -6.096 | 0.781 | 0.144 | 59.83 | 170.3 | JUL-TUD-06b2044f-103 |
x12692 | RUN15 | -13.872 | 0.567 | -6.024 | 0.246 | 0.030 | 97.7 | 188.3 | JUL-TUD-06b2044f-106 |
x12692 | RUN228 | -13.732 | 5.363 | -5.964 | 2.329 | 0.144 | 52.66 | 155.8 | JUL-TUD-06b2044f-40 |
x12692 | RUN220 | -13.515 | 0.722 | -5.870 | 0.314 | 0.047 | 67.49 | 186.0 | JUL-TUD-06b2044f-83 |
x12692 | RUN109 | -13.425 | 3.170 | -5.830 | 1.377 | 0.180 | 58.34 | 165.7 | JUL-TUD-06b2044f-53 |
x12692 | RUN64 | -13.402 | 0.716 | -5.820 | 0.311 | 0.144 | 57.8 | 161.4 | JUL-TUD-06b2044f-89 |
x12692 | RUN10 | -13.392 | 1.400 | -5.816 | 0.608 | 0.047 | 87.66 | 180.5 | JUL-TUD-06b2044f-116 |
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x12692 | RUN97 | 1.513 | 0.711 | 0.657 | 0.309 | 0.092 | 55.81 | 169.2 | JUL-TUD-06b2044f-109 |
P0009 | RUN180 | 1.562 | 1.554 | 0.678 | 0.675 | 0.030 | 120.76 | 69.5 | Postera Entry not found: Cc1cc(CN2CCN(C(C)Cc3cc(Cl)cc(F)c3Cl)C2=O)no1 |
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x12692 | RUN173 | 2.076 | 4.313 | 0.901 | 1.873 | 0.144 | 58.01 | 165.2 | JUL-TUD-06b2044f-68 |
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x12692 | RUN41 | 2.810 | 1.510 | 1.221 | 0.656 | 0.092 | 79.63 | 165.2 | JUL-TUD-06b2044f-54 |
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x12692 | RUN133 | 3.485 | 5.382 | 1.513 | 2.337 | 0.115 | 64.36 | 183.8 | JUL-TUD-06b2044f-87 |
P0009 | RUN122 | 3.625 | 4.100 | 1.574 | 1.781 | 0.047 | 79.32 | 68.3 | Postera Entry not found: O=C(Cc1ccc(Cl)c(Cl)c1)NCCC(=O)N1CCOCC1 |
P0009 | RUN53 | 3.882 | 1.397 | 1.686 | 0.607 | 0.144 | 41.32 | 59.7 | JUL-TUD-06b2044f-73 |
P0009 | RUN83 | 4.655 | 1.705 | 2.022 | 0.740 | 0.115 | 28.72 | 64.1 | Postera Entry not found: Cn1cncc1CCNC(=O)C1(c2ccc(Cl)c(Cl)c2)CCOCC1 |
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x12692 | RUN177 | 5.751 | 1.003 | 2.497 | 0.435 | 0.092 | 59.25 | 170.8 | JUL-TUD-06b2044f-67 |
P0009 | RUN127 | 7.074 | 2.074 | 3.072 | 0.901 | 0.059 | 100.22 | 61.3 | Postera Entry not found: CC(CN1CCN(Cc2ccc(Cl)c(Cl)c2)C1=O)Cn1cncn1 |
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