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L","Eta_L_A","Eta_sh_p","Eta_sh_x","Eta_sh_y","F.083","F.084","F.085","GATS1e","GATS1i","GATS1p","GATS1s","GATS1v","GATS2e","GATS2i","GATS2m","GATS2p","GATS2s","GATS2v","GATS3e","GATS3i","GATS3m","GATS3p","GATS3s","GATS3v","GATS4e","GATS4i","GATS4p","GATS4s","GATS4v","GATS5e","GATS5i","GATS5m","GATS5p","GATS5s","GATS5v","GATS6e","GATS6i","GATS6m","GATS6p","GATS6s","GATS6v","GATS7e","GATS7i","GATS7m","GATS7p","GATS7s","GATS7v","GATS8e","GATS8i","GATS8m","GATS8p","GATS8s","GATS8v","GGI1","GGI10","GGI2","GGI3","GGI4","GGI5","GGI6","GGI7","GGI8","GGI9","GMTI","GMTIV","GNar","H.","H.046","H.047","H.048","H.049","H.050","H.051","H.052","HDcpx","HVcpx","Hy","Hypertens.50","Hypertens.80","Hypnotic.80","IAC","IC1","IC2","IC3","IC4","IC5","ICR","IDDE","IDDM","IDE","IDET","IDM","IDMT","Infective.50","Infective.80","Inflammat.50","Inflammat.80","ISIZ","IVDE","IVDM","JGI1","JGI10","JGI3","JGI4","JGI5","JGI6","JGI7","JGI8","JGI9","JGT","LLS_01","LLS_02","LOC","LPRS","MATS1e","MATS1i","MATS1p","MATS1s","MATS1v","MATS2e","MATS2i","MATS2m","MATS2p","MATS2s","MATS2v","MATS3e","MATS3i","MATS3p","MATS3s","MATS3v","MATS4e","MATS4i","MATS4m","MATS4p","MATS4s","MATS4v","MATS5e","MATS5i","MATS5m","MATS5p","MATS5s","MATS5v","MATS6e","MATS6i","MATS6m","MATS6p","MATS6s","MATS6v","MATS7e","MATS7i","MATS7m","MATS7p","MATS7s","MATS7v","MATS8e","MATS8i","MATS8m","MATS8p","MATS8v","MAXDN","MCD","MDDD","Me","MLOGP","MLOGP2","Mp","MPC01","MPC02","MPC03","MPC04","MPC05","MPC06","MPC07","MPC08","MPC09","MPC10","MSD","Mv","MW","MWC01","MWC02","MWC03","MWC04","MWC05","MWC06","MWC07","MWC08","MWC09","MWC10","N.","N.068","N.070","N.072","N.073","N.074","N.075","NaaaC","NaaCH","NaaN","NaaNH","NaaS","NaasC","NaasN","nAB","nArCONH2","nArCONHR","nArNHR","nArOCON","nArOR","nArX","nAT","nBM","nBnz","nBO","nBT","nC","nCar","nCb.","nCbH","nCconj","nCIC","nCIR","nCp","nCrs","nCrt","nCRX3","nCs","nCsp2","nCsp3","nCt","nDB","NddssS","NdO","NdsN","NdssC","Neoplastic.50","Neoplastic.80","nF","nH","nHAcc","nHDon","nHet","nImidazoles","nN","nN.C.N.","NNRS","nO","nOHp","nPyrazines","nPyrazoles","nPyridines","nPyrimidines","nPyrroles","nR03","nR05","nR06","nR09","nR10","nRCONHR","nRCONR2","nRNR2","nROH","NRS","nS","NsCH3","NsF","nSK","NsNH2","nSO2N","NsOH","NssCH2","NssNH","NssO","NsssCH","pXC50" {1 3.78,2 1.875,3 3.219,4 3.565,5 3.696,6 3.677,7 3.299,8 22.626,9 22.7,10 1.405,11 0.465,12 0.808,13 -0.103,14 0.502,15 0.105,16 1.735,17 14.271,18 11.486,19 31.15,20 5.115,21 3.743,22 23.488,23 235.23,24 6.433,26 0.069,27 5.423,28 1.52,29 1.52,30 7.818,31 3.754,32 3.748,33 1.037,34 4,36 3.374,37 2.898,38 7.471,39 4.802,40 2.889,41 0.544,42 0.425,43 5.602,44 1.134,45 0.007,46 1.061,49 0.617,50 0.085,51 0.276,52 0.799,53 3.572,54 6.593,56 0.129,60 50.357,61 80.04,62 80.04,64 -0.312,65 1,67 61.356,68 7.05,69 2.875,70 8.268,71 76.149,72 7.115,73 0.682,74 3.739,75 3.866,76 3.284,77 3.234,78 4.798,79 4.285,80 4.489,81 3.663,82 3.589,83 5.281,84 4.402,85 4.615,86 4.475,87 4.683,88 3.773,89 5.486,90 3.729,91 4.509,92 4.718,93 3.791,94 5.456,95 3.691,96 4.572,97 4.839,98 3.692,99 5.413,100 3.549,101 4.41,102 4.679,103 3,104 3.483,105 5.224,106 4.271,107 4.572,108 2.359,109 3.147,110 4.997,111 2.897,112 0.585,113 8.265,114 3.251,115 6.212,116 4.597,117 0.213,118 0.913,119 16.015,120 5.192,121 18.204,122 7.681,123 0.223,124 1.059,125 18.019,126 5.078,127 22.347,128 7.928,129 0.297,130 1.131,131 19.305,132 5.643,133 8.689,134 0.208,135 1.106,136 19.758,137 6.752,138 10.023,139 0.255,140 22.431,141 7.352,142 26.409,143 11.125,144 0.18,145 0.835,146 19.174,147 23.958,148 9.728,149 17.832,150 5.586,151 26.9,152 8.16,153 22,154 32,155 0.273,156 0.58,157 0.777,158 0.796,159 0.805,160 0.833,161 3.061,162 0.934,163 -3.88,164 -3.84,165 -3.64,166 39.5,167 3,168 2,170 1,176 2,180 3,181 1,184 1,187 2,192 3,193 3,194 7,198 1,200 2,201 8,206 3,207 6,210 3,212 1,213 5,217 4,219 1,220 4,225 5,230 4,232 1,236 1,245 456,246 13.602,247 13.602,248 13.602,249 13.602,250 13.602,251 11.857,252 12.802,253 7.888,254 14.049,255 10.759,256 10.759,257 10.759,258 10.759,259 10.759,260 7.969,261 12.004,262 3.568,263 11.444,264 3.728,265 2.02,266 0.922,267 0.816,268 0.764,269 0.606,270 3.735,271 1,272 297,273 2.646,275 31.278,276 71.985,277 54.726,278 61.316,279 0.865,280 13.867,281 1,282 1,283 1,284 1,285 1,286 0.8,287 0.5,288 0.9,289 43,290 141,291 4.838,292 3.446,293 7.107,294 4.313,295 3.374,296 4.93,297 0.86,298 12.348,299 3.168,300 4.173,301 6.161,302 3.675,303 2.726,304 3.928,306 8.944,307 2.588,308 3.754,309 2.588,310 5.715,311 3.325,312 2.377,313 3.236,315 7.556,316 2.252,317 3.579,318 2.499,319 5.238,320 3.136,321 2.218,322 2.963,324 6.549,325 2.026,326 3.116,327 2.003,328 4.846,329 2.666,330 1.701,331 2.377,333 5.07,334 1.638,335 2.978,336 1.761,337 4.753,338 2.627,339 1.684,340 2.107,342 4.731,343 1.584,344 2.426,345 1.108,346 3.895,347 2,348 1.028,349 1.393,351 2.606,352 0.997,353 2.097,354 1.054,355 3.281,356 1.856,357 0.906,358 1.06,359 1.705,360 0.858,361 1.736,362 0.92,363 2.974,364 0.546,365 0.622,366 0.919,367 1.2,368 0.178,369 2.731,370 -0.113,371 -0.143,372 -0.231,373 1.047,374 -0.122,375 2.659,376 0.663,377 -0.301,378 -0.362,379 -0.584,380 -0.29,381 0.71,382 -0.167,383 2.326,384 -0.463,385 -0.556,386 -1.148,387 -0.447,388 -0.502,389 2.167,390 -0.85,391 -1.051,392 -1.999,393 -0.791,394 -0.796,395 1.863,396 0.065,397 -0.878,398 -1.16,399 -2.305,400 -0.835,401 0.078,402 -1.116,403 1.661,404 -0.247,405 -1.213,406 -1.513,407 -3.359,408 -1.167,409 9.433,410 0.472,411 0.521,412 0.026,413 26.25,414 1.313,415 12.5,416 0.625,417 13.75,418 0.688,419 16.449,420 0.822,421 21.767,422 0.573,423 16.539,424 0.827,425 4.949,426 0.247,427 4.702,428 0.235,429 0.212,431 0.413,435 0.865,436 1.596,437 1.273,438 0.876,439 1.065,440 0.963,441 1.153,442 0.669,443 0.849,444 0.748,445 0.748,446 1.191,447 1.095,448 0.847,449 0.788,450 1.1,451 0.754,452 1.156,453 1.055,454 0.912,455 1.011,456 0.946,457 0.988,458 1.186,459 1.267,460 1.265,461 1.143,462 1.287,463 0.887,464 0.948,465 1.085,466 1.081,467 0.974,468 1.099,469 1.023,470 1.029,471 1.219,472 1.248,473 1.128,474 1.265,475 1.603,476 0.776,477 1.301,478 1.016,479 1.498,480 1.132,481 4,483 2.222,484 2.069,485 1.779,486 0.854,487 0.501,488 0.261,489 0.045,491 3089,492 7245,493 2.048,494 47.4,495 5,496 5,500 8,502 1.628,503 2.813,504 -0.738,506 1,507 1,508 57.759,509 3.228,510 4.326,511 4.432,512 4.484,513 4.642,514 2.159,515 3.922,516 4.29,517 2.881,518 547.33,519 7.385,520 5376.09,521 1,522 1,523 1,524 1,525 199.421,526 1.522,527 4.231,528 0.182,530 0.059,531 0.052,532 0.032,533 0.024,534 0.02,535 0.009,537 0.447,538 0.83,539 1,540 1.229,541 85.318,542 0.008,543 -0.378,544 -0.179,545 -0.042,546 -0.058,547 0.195,548 -0.077,549 0.305,550 0.142,551 0.262,552 0.214,553 -0.066,554 0.058,555 0.144,556 0.005,557 0.163,558 -0.063,559 0.113,560 -0.099,561 0.027,562 -0.008,563 -0.028,564 -0.118,565 -0.085,566 -0.343,567 -0.264,568 -0.211,569 -0.318,570 -0.013,571 0.001,572 -0.119,573 -0.109,574 -0.027,575 -0.118,576 -0.114,577 -0.132,578 -0.253,579 -0.258,580 -0.151,581 -0.27,582 -0.266,583 -0.014,584 -0.265,585 -0.068,586 -0.161,587 1.071,588 0.65,589 12.64,590 0.998,591 2.65,592 7.025,593 0.653,594 3.135,595 3.497,596 3.85,597 4.22,598 4.5,599 4.644,600 4.762,601 4.812,602 4.804,603 4.625,604 4.278,605 0.618,606 270.37,607 3.135,608 4.691,609 5.58,610 6.503,611 7.42,612 8.353,613 9.281,614 10.217,615 11.148,616 12.085,617 10.5,621 1,623 3,624 3,625 2,626 3,629 4,631 15,636 1,638 38,639 15,641 22,642 40,643 15,644 9,648 3,649 6,650 3,654 2,655 9,656 6,663 1,664 1,666 18,667 4,669 5,670 1,671 4,673 0.333,674 1,676 1,678 1,682 1,683 2,684 1,685 1,690 1,692 4,694 20,698 2,700 1,702 6} {0 CHEMBL1915888,1 12.014,2 1.946,3 3.401,4 3.766,5 3.912,6 3.895,7 3.757,8 23.587,9 26.435,10 1.999,11 0.996,12 1.843,13 0.845,14 0.836,15 0.782,16 1.829,17 17.016,18 13.953,19 39.244,20 5.22,21 3.89,22 27.488,23 273.25,24 7.403,26 0.072,27 5.576,28 1.493,29 1.493,30 7.734,31 3.958,32 3.962,33 1.311,34 8,36 3.797,37 2.964,38 7.779,39 4.836,40 2.963,41 1.15,42 0.962,43 5.881,44 1.122,45 0.006,46 1.042,49 1.059,50 0.081,51 0.289,52 0.738,53 3.871,54 8.275,56 0.017,60 50.357,61 119.247,62 119.247,64 -0.275,65 1,67 61.356,68 7.75,69 3.903,70 15.232,71 92.135,72 7.581,73 0.778,74 3.851,75 3.966,76 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