"molecule_id","ATS1e","ATS1i","ATS1s","ATS2e","ATS2i","ATS2m","ATS2p","ATS3p","ATS3v","ATS5i","ATS6e","ATS8m","ATSC1i","ATSC1p","ATSC1v","ATSC2i","ATSC2m","ATSC2p","ATSC2v","ATSC3i","ATSC4i","ATSC4p","ATSC5m","ATSC6v","ATSC7v","ATSC8m","ATSC8p","ATSC8v","BBI","BIC0","BIC2","C.008","C.017","C.040","CATS2D_02_DA","CATS2D_02_DL","CATS2D_02_LL","CATS2D_03_DA","CATS2D_03_DL","CATS2D_03_NL","CATS2D_04_AL","CATS2D_07_AL","CATS2D_07_AN","CATS2D_08_AL","CATS2D_08_DA","CATS2D_09_AL","Chi1_EA.bo.","Chi1_EA.dm.","CIC0","CIC2","D.Dtr08","DECC","Eig01_EA.dm.","Eig02_AEA.bo.","Eig02_EA.ri.","Eig03_EA.dm.","Eig03_EA.ri.","Eig04_EA.dm.","Eig05_AEA.ri.","Eig05_EA","Eig05_EA.ed.","Eig05_EA.ri.","Eig07_AEA.dm.","Eig07_AEA.ed.","Eig08_AEA.bo.","Eig09_AEA.ed.","Eig09_EA.ed.","Eig10_AEA.bo.","Eig10_AEA.ed.","Eig10_AEA.ri.","Eig10_EA","Eig10_EA.bo.","Eig10_EA.ed.","Eig10_EA.ri.","Eig11_EA.ed.","Eig12_AEA.ed.","Eig13_AEA.ed.","Eta_C","Eta_C_A","GATS1v","GATS2e","GATS5e","GATS8i","GGI6","GGI8","GGI9","IAC","IC2","IDDE","ISIZ","JGI1","JGI3","JGI9","LLS_01","MATS1i","MATS1v","MATS3e","MATS3i","MATS5v","MATS8s","MPC02","MWC02","MWC03","N.072","NaasC","nAT","nBT","nC","nCar","nCconj","nH","nR08","nRCONHR","nR.Ct","NsCH3","NssNH","ON0","ON0V","ON1V","PCD","Psi_i_1","P_VSA_e_1","P_VSA_e_2","P_VSA_i_1","P_VSA_i_2","P_VSA_i_3","P_VSA_LogP_1","P_VSA_LogP_2","P_VSA_LogP_7","P_VSA_m_1","P_VSA_m_2","P_VSA_m_4","P_VSA_MR_5","P_VSA_MR_8","P_VSA_p_1","P_VSA_p_3","P_VSA_s_2","P_VSA_s_5","P_VSA_v_1","P_VSA_v_3","PW4","PW5","S.107","SaasC","SAtot","Se","Si","SIC0","SIC2","SM02_AEA.bo.","SM02_EA","SM02_EA.ri.","SM04_AEA.dm.","SM04_AEA.ri.","SM04_EA.dm.","SM05_AEA.ri.","SM06_AEA.ri.","SM06_EA.dm.","SM08_EA.dm.","SM10_EA.dm.","SM12_EA.dm.","SM13_AEA.bo.","SM14_AEA.dm.","SM14_EA.dm.","SpAD_AEA.bo.","SpAD_AEA.ed.","SpAD_AEA.ri.","SpAD_EA.ed.","SpAD_EA.ri.","SpDiam_EA.dm.","SpMAD_AEA.bo.","SpMAD_AEA.dm.","SpMAD_AEA.ed.","SpMax2_Bh.e.","SpMax2_Bh.m.","SpMax2_Bh.v.","SpMax3_Bh.p.","SpMax4_Bh.v.","SpMax7_Bh.i.","SpMax7_Bh.v.","SpMax8_Bh.e.","SpMax8_Bh.i.","SpMax8_Bh.m.","SpMax8_Bh.p.","SpMax8_Bh.v.","SpMaxA_EA.dm.","SpMax_EA.dm.","SpMin3_Bh.e.","SpMin3_Bh.i.","SpMin3_Bh.m.","SpMin3_Bh.s.","SpMin3_Bh.v.","SpMin4_Bh.e.","SpMin4_Bh.i.","SpMin4_Bh.s.","SpMin4_Bh.v.","SpMin6_Bh.m.","SpMin6_Bh.s.","SpMin7_Bh.m.","SpMin7_Bh.p.","SpMin7_Bh.s.","SpMin7_Bh.v.","SpMin8_Bh.p.","SpMin8_Bh.v.","SRW04","SRW06","SsCH3","SssNH","TIC0","VAR","X1v","X2","X2sol","X3","ZM1","ZM2","JGT","GATS5m","Eta_B_A","AECC","AMR","ATS1v","ATS5v","ATSC7m","ATSC7p","C.006","CATS2D_06_AL","Chi0_AEA.bo.","Chi0_AEA.dm.","Chi0_AEA.ed.","Chi0_AEA.ri.","Chi0_EA","Chi0_EA.bo.","Chi0_EA.ed.","Chi0_EA.ri.","Chi1_EA.ed.","CSI","D.Dtr07","ECC","Eig06_EA.dm.","Eig07_AEA.ri.","Eig07_EA","Eig07_EA.dm.","Eig08_AEA.dm.","Eig10_AEA.dm.","Eig11_AEA.dm.","Eig12_AEA.bo.","Eig12_AEA.dm.","Eig12_AEA.ri.","Eig12_EA","Eig12_EA.bo.","Eig12_EA.ed.","Eig12_EA.ri.","Eig13_EA.bo.","Eig13_EA.ri.","Eig14_AEA.dm.","Eig14_EA","Eig15_AEA.bo.","Eig15_AEA.dm.","Eig15_AEA.ri.","Eig15_EA","Eig15_EA.bo.","Eig15_EA.ed.","Eig15_EA.ri.","GATS5s","HVcpx","IC4","IC5","ICR","IDE","JGI4","MDDD","MPC07","MPC08","MSD","nCsp2","piID","piPC10","RBN","RDCHI","S2K","SM06_AEA.dm.","SM07_AEA.ri.","SM08_AEA.dm.","SM09_AEA.dm.","SM10_AEA.ri.","SM15_AEA.bo.","SNar","SpMax6_Bh.e.","SpMax6_Bh.i.","SpMax6_Bh.m.","SpMax6_Bh.p.","SpMax6_Bh.v.","SpMax7_Bh.m.","SpMax7_Bh.p.","SpMaxA_AEA.bo.","SpMaxA_EA.ed.","SpMaxA_EA.ri.","SpMin4_Bh.m.","SpMin5_Bh.m.","SpMin5_Bh.s.","SpMin5_Bh.v.","SpMin7_Bh.e.","SpMin7_Bh.i.","Vindex","X1Kup","X1Mad","X1MulPer","X1Per","X5sol","Xindex","Xt","Yindex","BAC","MATS5m","ATS5p","Eig06_AEA.ri.","Eig06_EA","Eig06_EA.ri.","Eig07_EA.ed.","Eig14_AEA.ri.","Eig14_EA.bo.","Eig14_EA.ed.","Eig14_EA.ri.","MPC09","MPC10","SM02_AEA.ri.","SM09_AEA.ri.","SM14_AEA.bo.","TPC","Wap","BIC3","C.001","C.019","CIC3","CIC4","CIC5","Eig01_AEA.bo.","Eig01_AEA.ed.","Eig01_AEA.ri.","Eig01_EA","Eig01_EA.ed.","Eig01_EA.ri.","Eig02_AEA.ed.","Eig02_EA.ed.","Eta_sh_x","GATS2m","GATS2p","H.052","MATS3p","MATS8m","Mv","nCp","nR.Cs","P_VSA_MR_2","PW2","SIC3","SIC4","SIC5","SM06_EA.ed.","SM07_EA.ed.","SM08_EA.ed.","SM09_AEA.bo.","SM09_EA.ed.","SM10_AEA.dm.","SM10_EA.ed.","SM11_AEA.dm.","SM11_EA","SM11_EA.ed.","SM12_AEA.ed.","SM12_EA","SM12_EA.ed.","SM13_AEA.ed.","SM13_EA","SM13_EA.ed.","SM14_AEA.ed.","SM14_EA","SM14_EA.ed.","SM15_AEA.ed.","SM15_EA","SM15_EA.ed.","SM15_EA.ri.","SpDiam_AEA.bo.","SpDiam_AEA.ri.","SpDiam_EA","SpDiam_EA.ed.","SpDiam_EA.ri.","SpMAD_EA.ri.","SpMax_AEA.bo.","SpMax_AEA.ed.","SpMax_AEA.ri.","SpMax_EA","SpMax_EA.ed.","SpMax_EA.ri.","SsssCH","PJI2","IVDE","P_VSA_s_3","SpMAD_AEA.ri.","SpMAD_EA","SpMAD_EA.ed.","SpMin1_Bh.s.","Eig05_AEA.dm.","ATS5m","CATS2D_09_AA","Eig08_EA.dm.","Eig15_AEA.ed.","Eta_sh_p","GATS1p","GATS5p","GATS7v","HNar","IC1","IC3","MATS2e","NdssC","nR07","O.060","PCR","PDI","piPC07","piPC08","P_VSA_LogP_5","pXC50" {1 4.001,2 4.084,3 5.311,4 4.487,5 4.607,6 4.204,7 3.832,8 3.918,9 3.909,10 4.944,11 4.766,12 4.091,13 0.744,14 4.357,15 3.962,16 1.13,17 20.985,18 7.307,19 7.21,20 1.232,21 1.294,22 9.028,23 26.599,24 8.634,25 9.37,26 25.17,27 8.171,28 7.523,29 46,30 0.343,31 0.894,32 1,33 1,34 4,35 3,36 1,37 1,38 4,39 2,41 5,42 4,43 1,44 4,45 1,46 2,47 12.887,48 19.781,49 3.548,50 0.33,51 128.679,52 1.862,53 3.435,54 4.372,55 2.908,56 2.373,57 2.697,58 1.984,59 3.195,60 2.232,61 5.871,62 2.115,63 2.999,64 4.814,65 2.856,66 4.576,67 4.078,68 2.463,69 3.857,70 2.221,71 1.263,72 1.403,73 2.845,74 1.194,75 1.855,76 3.27,77 3.115,78 28.899,79 0.963,80 0.85,81 0.753,82 1.122,83 1.155,84 0.949,85 0.421,86 0.277,87 94.318,88 5.225,89 4.482,90 261.066,91 0.203,92 0.073,93 0.011,94 0.17,95 -0.08,96 0.044,97 -0.14,98 0.099,99 -0.07,100 0.048,101 3.85,102 5.056,103 5.922,104 2,105 2,106 47,107 49,108 16,109 3,110 5,111 17,112 1,113 1,114 1,115 2,116 1,117 17,118 8.967,119 2.351,120 1.237,121 16.017,122 153.024,123 125.814,124 63.497,125 62.316,126 318.506,127 19.708,128 26.627,129 192.979,130 153.024,131 152.534,132 63.497,133 58.11,134 63.497,135 153.024,136 125.814,137 153.024,138 18.011,139 153.024,140 125.814,141 0.192,142 0.109,143 2,144 0.415,145 534.537,146 49.255,147 53.289,148 0.361,149 0.941,150 5.006,151 4.533,152 4.403,153 1.263,154 4.078,155 6.05,156 2.845,157 1.855,158 8.291,159 10.656,160 13.076,161 15.521,162 2.232,163 5.871,164 17.978,165 49.681,166 51.943,167 48.381,168 144.468,169 45.2,170 6.869,171 1.553,172 1.712,173 1.623,174 3.86,175 4.1,176 3.763,177 3.443,178 3.288,179 3.201,180 2.907,181 2.912,182 3.005,183 2.948,184 2.725,185 2.687,186 0.107,187 3.435,188 1.496,189 1.471,190 1.662,191 0.701,192 1.712,193 1.379,194 1.344,195 0.688,196 1.605,197 1.335,198 0.487,199 1.225,200 1.376,201 0.331,202 1.325,203 1.259,204 1.249,205 5.549,206 7.124,207 2.458,208 2.544,209 94.318,210 122,211 10.338,212 13.238,213 14.4,214 10.409,215 156,216 186,217 0.511,218 0.802,219 0.031,220 11.567,221 107.133,222 3.498,223 3.957,224 32.895,225 9.596,226 2,227 3,228 19.629,229 19.629,230 19.629,231 19.629,232 19.629,233 17.928,234 11.448,235 20.376,236 5.304,237 717,239 347,240 1.071,241 2.707,242 1.773,243 1.048,244 2.742,245 2.12,246 1.987,247 2.049,248 1.75,249 1.56,250 0.725,251 0.885,252 1.71,253 0.588,254 0.663,255 0.521,256 1.203,257 0.351,258 0.915,259 0.697,260 0.616,261 -0.296,262 -0.319,263 -0.743,264 -0.261,265 1.243,266 3.473,267 5.225,268 5.225,269 2.978,270 3.662,271 0.043,272 31.436,273 4.89,274 4.913,275 6.841,276 10,277 8.649,278 6.092,279 8,280 3.952,281 9.428,282 0.725,283 1.71,284 0.351,285 -0.296,286 -0.743,287 1.773,288 20.115,289 3.206,290 3.258,291 3.359,292 2.988,293 2.969,294 3.049,295 2.897,296 0.144,297 0.399,298 0.101,299 1.604,300 1.511,301 0.567,302 1.533,303 1.038,304 1.035,305 0.224,306 8.354,307 12.363,308 7.987,309 6.56,310 8.599,311 0.349,312 0.223,313 0.622,314 79,315 0.107,316 3.92,317 2.92,318 1.955,319 1.869,320 5.043,321 1.258,322 0.447,323 0.696,324 0.313,325 4.977,326 5.004,327 5.043,328 0.696,329 1.955,330 7.412,331 14795,332 0.894,333 1,334 1,335 0.33,336 0.33,337 0.33,338 4.611,339 7.226,340 4.385,341 3.442,342 12.763,343 3.244,344 6.479,345 10.05,347 1.009,348 1.122,350 -0.012,351 0.037,352 0.673,353 1,354 1,355 165.482,356 0.584,357 0.941,358 0.941,359 0.941,360 15.756,361 18.049,362 20.638,363 3.442,364 23.071,365 12.763,366 25.618,367 10.05,368 13.887,369 28.111,370 24.174,371 15.095,372 30.648,373 26.102,374 16.286,375 33.167,376 28.037,377 17.496,378 35.705,379 29.976,380 18.703,381 38.237,382 17.883,383 5.611,384 5.544,385 5.442,386 20.763,387 5.151,388 1.412,389 4.611,390 7.226,391 4.385,392 3.442,393 12.763,394 3.244,395 -1.594,396 0.875,397 1.566,398 98.456,399 1.512,400 1.516,401 4.515,402 1.305,403 3.595,404 4.43,405 2,406 0.631,407 2.558,408 0.219,409 0.914,410 1.043,411 0.992,412 1.765,413 4.368,414 5.225,415 0.071,416 7,418 2,419 1.167,420 0.911,421 5.833,422 5.82,423 48.062,424 3.745} {0 CHEMBL1082,1 3.906,2 4.01,3 5.128,4 4.427,5 4.566,6 4.059,7 3.871,8 4.043,9 3.955,10 4.986,11 4.577,12 3.563,13 0.663,14 4.186,15 4.736,16 1.091,17 18.468,18 7.456,19 8.802,20 1.372,21 1.355,22 9.939,23 30.84,24 8.819,25 7.701,26 19.142,27 6.081,28 6.938,29 42,30 0.316,31 0.808,32 3,34 3,35 2,36 3,37 7,38 4,39 6,40 3,41 6,42 6,43 1,44 4,45 1,46 1,47 11.391,48 17.453,49 3.661,50 0.852,52 1.504,53 3.152,54 4.214,55 2.956,56 2.083,57 2.833,58 1.97,59 3.183,60 2.226,61 6.355,62 2.099,63 2.486,64 4.85,65 2.511,66 3.831,67 2.275,68 2.044,69 3.492,70 1.758,71 0.796,72 0.92,73 2.045,74 0.754,75 1.095,76 2.863,77 2.736,78 24.765,79 0.991,80 0.87,81 0.512,82 1.223,83 1.04,84 0.7,85 0.317,86 0.251,87 79.14,88 4.607,89 4.324,90 240.215,91 0.259,92 0.091,93 0.013,94 0.17,95 0.051,96 0.103,97 -0.001,98 -0.126,99 -0.107,100 0.012,101 3.761,102 4.934,103 5.82,104 2,105 2,106 44,107 46,108 16,109 6,111 19,113 1,115 2,116 1,117 14.583,118 8.017,119 2.346,120 1.099,121 14.718,122 164.795,123 101.28,124 32.22,125 69.06,126 325.597,127 17.65,128 54.032,129 185.244,130 164.795,131 123.092,132 32.22,133 71.683,134 32.22,135 164.795,136 101.28,137 164.795,138 18.011,139 164.795,140 101.28,141 0.19,142 0.103,143 1,144 0.562,145 480.909,146 45.087,147 49.784,148 0.329,149 0.844,150 4.856,151 4.443,152 4.354,153 0.796,154 2.275,155 5.646,156 2.045,157 1.095,158 7.75,159 9.959,160 12.213,161 14.487,162 2.226,163 6.355,164 16.772,165 43.193,166 45.598,167 42.377,168 135.428,169 40.448,170 6.302,171 1.6,172 1.722,173 1.689,174 3.916,175 3.875,176 3.832,177 3.425,178 3.253,179 3.009,180 2.697,181 2.854,182 2.925,183 2.687,184 2.618,185 2.57,186 0.117,187 3.152,188 1.678,189 1.648,190 1.809,191 1.123,192 1.842,193 1.383,194 1.346,195 0.617,196 1.615,197 1.324,198 0.453,199 1.181,200 1.19,201 0.218,202 1.138,203 1.062,204 1.107,205 5.442,206 7.071,207 3.534,208 2.616,209 79.14,210 96,211 8.589,212 11.819,213 12.612,214 9.469,215 138,216 168,217 0.628,218 0.982,219 0.042,220 10.2,221 89.348,222 3.406,223 3.701,224 20.239,225 6.49,227 2,228 15.8,229 15.8,230 15.8,231 15.8,232 15.8,233 14.631,234 8.733,235 16.122,236 4.091,237 537,238 91.681,239 255,240 0.59,241 2.417,242 1.46,243 0.135,244 2.225,245 1.353,246 1,247 1.019,248 0.796,249 0.661,250 -0.27,251 -0.325,252 -0.578,253 -0.248,254 -0.439,255 -0.376,256 0.366,257 -0.637,258 0.5,259 0.15,261 -1,262 -1,263 -2,264 -0.97,265 1.265,266 3.303,267 4.834,268 4.834,269 2.759,270 3.456,271 0.059,272 20.33,273 4.615,274 4.564,275 5.976,276 9,277 8.181,278 5.589,279 4,280 3.517,281 6.287,282 -0.27,283 -0.578,284 -0.637,285 -1,286 -2,287 1.46,288 16.531,289 2.95,290 3.01,291 2.864,292 2.735,293 2.715,294 2.835,295 2.659,296 0.174,297 0.521,298 0.125,299 1.547,300 1.417,301 0.469,302 1.405,303 0.886,304 0.804,305 0.235,306 7.661,307 10.655,308 7.373,309 6.036,310 7.027,311 0.365,312 0.246,313 0.652,314 66,315 -0.055,316 3.75,317 2.885,318 1.903,319 1.854,320 4.505,321 0.337,322 -0.718,323 -1.83,324 -0.604,325 4.554,326 4.554,327 4.505,328 -1.83,329 1.903,330 7.082,331 9786,332 0.848,333 2,335 0.625,336 0.625,337 0.625,338 4.689,339 7.645,340 4.576,341 3.648,342 14.063,343 3.38,344 6.822,345 11.032,346 0.043,347 0.868,348 1.077,349 6,350 -0.269,351 -0.168,352 0.637,353 2,355 231.428,356 0.614,357 0.885,358 0.885,359 0.885,360 16.24,361 18.688,362 21.348,363 3.648,364 23.911,365 14.063,366 26.546,367 11.032,368 14.439,369 29.153,370 24.754,371 15.704,372 31.786,373 26.744,374 16.964,375 34.412,376 28.74,377 18.236,378 37.047,379 30.741,380 19.509,381 39.681,382 18.458,383 5.689,384 5.705,385 5.648,386 22.063,387 5.38,388 1.498,389 4.689,390 7.645,391 4.576,392 3.648,393 14.063,394 3.38,395 -3.116,396 0.857,397 1.735,398 45.724,399 1.57,400 1.566,401 5.016,402 1.22,403 3.173,404 3.876,407 2,408 0.262,409 0.902,410 0.932,411 0.939,412 1.714,413 3.897,414 4.834,415 0.144,416 3,417 1,419 1.155,420 0.876,421 5.383,422 5.363,423 3.186,424 4.398} {0 CHEMBL1436,1 3.969,2 4.046,3 5.305,4 4.449,5 4.556,6 4.09,7 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