mol_id stringlengths 5 10 | smiles stringlengths 1 28 | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 25.2 | alpha float64 6.31 132 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.04 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | u0 float64 -714.57 -40.48 | u298 float64 -714.56 -40.48 | h298 float64 -714.56 -40.48 | g298 float64 -714.6 -40.5 | cv float64 6 47 | u0_atom float64 -2,608.45 -213.09 | u298_atom float64 -2,626.41 -213.97 | h298_atom float64 -2,643.01 -215.16 | g298_atom float64 -2,417.12 -201.41 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
gdb_132106 | NC1=C(F)C=CC(=N)O1 | 3.06752 | 1.4284 | 0.97537 | 3.4589 | 74 | -0.19 | -0.0374 | 0.1526 | 1,102.124 | 0.10079 | -477.998851 | -477.99116 | -477.990216 | -478.030922 | 29.637 | -1,451.174176 | -1,458.79088 | -1,466.494808 | -1,354.686509 |
gdb_16966 | CC1OC2COC1C2 | 3.3241 | 2.24374 | 2.04852 | 1.2458 | 66.44 | -0.2388 | 0.0918 | 0.3306 | 774.841 | 0.156099 | -384.946763 | -384.940211 | -384.939267 | -384.977107 | 26.51 | -1,715.762091 | -1,727.648366 | -1,737.724906 | -1,594.41942 |
gdb_80815 | NC1C2OC1(C#N)C2O | 2.02878 | 1.69774 | 1.22905 | 2.6556 | 67.87 | -0.2492 | -0.0121 | 0.2371 | 1,042.0554 | 0.112312 | -453.871809 | -453.863746 | -453.862802 | -453.904243 | 30.725 | -1,468.014007 | -1,476.285831 | -1,484.582755 | -1,364.981422 |
gdb_15234 | CCN1C(C)C1C#N | 2.92127 | 1.55755 | 1.32068 | 3.1813 | 73.17 | -0.2459 | 0.0157 | 0.2616 | 1,021.7575 | 0.152778 | -343.97409 | -343.96524 | -343.964295 | -344.007501 | 31.728 | -1,708.710772 | -1,719.155032 | -1,729.230944 | -1,589.188505 |
gdb_24864 | c1ccc(=O)[nH]c(=O)c1 | 2.36291 | 1.75433 | 1.00682 | 4.1898 | 75.02 | -0.2621 | -0.0989 | 0.1632 | 1,083.484 | 0.103616 | -436.76316 | -436.755993 | -436.755049 | -436.795322 | 26.79 | -1,548.782573 | -1,556.72872 | -1,564.432648 | -1,452.572893 |
gdb_10903 | CC1C2CC2(C)C1=O | 3.15701 | 1.96273 | 1.40559 | 3.0313 | 72.75 | -0.2319 | -0.0059 | 0.226 | 937.7235 | 0.152685 | -347.807436 | -347.799221 | -347.798277 | -347.83975 | 30.549 | -1,765.008997 | -1,775.852353 | -1,785.928892 | -1,645.158543 |
gdb_29607 | Cc1cocc1OC=O | 3.14188 | 1.13882 | 0.86183 | 3.0944 | 69.19 | -0.2371 | -0.007 | 0.2301 | 1,268.5777 | 0.111569 | -457.807882 | -457.799522 | -457.798577 | -457.841775 | 29.421 | -1,588.774349 | -1,596.86043 | -1,605.156727 | -1,487.01749 |
gdb_27506 | NC1=NC(=N)NC(=O)O1 | 2.08907 | 2.01984 | 1.02706 | 4.323 | 65.08 | -0.2474 | -0.0142 | 0.2332 | 1,054.2808 | 0.09153 | -486.154156 | -486.146513 | -486.145569 | -486.186549 | 28.173 | -1,347.980948 | -1,354.737965 | -1,361.848897 | -1,257.677383 |
gdb_113198 | CCC1OC1(C)C(C)C | 3.05767 | 0.87439 | 0.85743 | 1.6568 | 89.51 | -0.2523 | 0.0815 | 0.3338 | 1,586.9183 | 0.225612 | -389.494783 | -389.48335 | -389.482406 | -389.531634 | 41.75 | -2,291.449515 | -2,306.494043 | -2,320.720927 | -2,125.206066 |
gdb_62343 | CC1(C#N)C2CC(=O)N12 | 3.6618 | 1.18214 | 1.14383 | 4.5078 | 71 | -0.2716 | -0.0418 | 0.2298 | 1,088.5232 | 0.111442 | -416.797097 | -416.789017 | -416.788073 | -416.829673 | 29.958 | -1,557.807408 | -1,566.069191 | -1,574.366115 | -1,455.119952 |
gdb_48768 | O=CC12CC1OC(=O)N2 | 3.01147 | 1.45687 | 1.10492 | 4.554 | 63.73 | -0.2652 | -0.0494 | 0.2158 | 1,040.8982 | 0.100814 | -473.861032 | -473.853687 | -473.852742 | -473.893044 | 27.613 | -1,473.522281 | -1,481.356104 | -1,489.059404 | -1,376.962451 |
gdb_99056 | CCC(=O)NC(C)C#N | 3.39774 | 0.78486 | 0.72886 | 3.8762 | 78.43 | -0.2646 | 0.0079 | 0.2725 | 1,630.3618 | 0.157394 | -419.263789 | -419.253209 | -419.252265 | -419.301234 | 36.428 | -1,849.975598 | -1,860.22282 | -1,870.891728 | -1,723.601561 |
gdb_133355 | NC1=NC(=N)NN=C1F | 3.22526 | 1.46427 | 1.00709 | 3.9631 | 66.74 | -0.2131 | -0.0564 | 0.1567 | 1,058.744 | 0.090216 | -490.228645 | -490.220744 | -490.2198 | -490.261514 | 28.948 | -1,285.892698 | -1,292.487817 | -1,299.598749 | -1,195.922967 |
gdb_94100 | OC1CCC(CC=O)=C1 | 4.28283 | 0.8277 | 0.75621 | 1.145 | 79.35 | -0.2468 | -0.0352 | 0.2116 | 1,495.5943 | 0.158202 | -423.047677 | -423.038363 | -423.037419 | -423.083731 | 33.197 | -1,875.238483 | -1,886.280759 | -1,896.949667 | -1,748.351771 |
gdb_52689 | CC#CC(C)C1CCO1 | 2.96104 | 0.88036 | 0.71018 | 1.8237 | 87.74 | -0.2369 | 0.0551 | 0.292 | 1,640.7986 | 0.180628 | -387.054804 | -387.0443 | -387.043356 | -387.092648 | 36.303 | -2,016.043972 | -2,028.117246 | -2,039.972146 | -1,877.165563 |
gdb_123535 | c1c2ncnn2ncn1 | 4.25769 | 1.84043 | 1.28498 | 1.1059 | 68.77 | -0.2844 | -0.0888 | 0.1956 | 863.9361 | 0.082771 | -427.873143 | -427.867725 | -427.866781 | -427.90298 | 21.051 | -1,296.390296 | -1,303.655595 | -1,310.173531 | -1,211.372239 |
gdb_39574 | C1C=CC2OC1CC=C2 | 2.50918 | 2.00025 | 1.53646 | 1.3025 | 79.72 | -0.2281 | 0.0085 | 0.2367 | 943.9634 | 0.162677 | -385.905215 | -385.898218 | -385.897274 | -385.936789 | 28.692 | -1,922.518149 | -1,935.01499 | -1,945.683898 | -1,793.07622 |
gdb_110309 | CC12CC(O)C1C2CO | 2.35622 | 1.46866 | 1.07975 | 3.4375 | 78.77 | -0.2356 | 0.0617 | 0.2973 | 1,192.1229 | 0.182232 | -424.194531 | -424.185313 | -424.184369 | -424.22793 | 35.7 | -1,967.04807 | -1,979.927692 | -1,991.782592 | -1,825.124359 |
gdb_47986 | O=CC#CC1C2CC1O2 | 5.80916 | 0.72735 | 0.69426 | 1.7217 | 78.62 | -0.2565 | -0.07 | 0.1866 | 1,554.7626 | 0.111089 | -420.524894 | -420.516823 | -420.515879 | -420.559422 | 28.515 | -1,547.872685 | -1,556.140744 | -1,564.437668 | -1,446.770318 |
gdb_93174 | CC1CCC(=O)C(=N)O1 | 2.78359 | 1.3998 | 0.9697 | 5.2985 | 74.95 | -0.2524 | -0.0621 | 0.1903 | 1,200.9045 | 0.14746 | -439.12089 | -439.112314 | -439.11137 | -439.155036 | 31.873 | -1,772.576128 | -1,783.192325 | -1,793.268237 | -1,650.869502 |
gdb_30248 | OC1CN2C=C(O)N=C12 | 4.65945 | 1.13164 | 0.94949 | 2.2002 | 69.63 | -0.2034 | 0.0126 | 0.2159 | 1,170.7196 | 0.114123 | -453.938962 | -453.931411 | -453.930467 | -453.971097 | 28.693 | -1,510.153119 | -1,518.746228 | -1,527.043152 | -1,406.932909 |
gdb_10855 | CC1CCC(O)C=C1 | 3.63071 | 1.51717 | 1.29736 | 1.7837 | 76.61 | -0.2471 | 0.0125 | 0.2597 | 1,028.1549 | 0.178359 | -349.025245 | -349.017182 | -349.016238 | -349.05737 | 31.442 | -1,901.343485 | -1,914.059327 | -1,925.321859 | -1,768.00347 |
gdb_8793 | CNC(=N)C(=O)C=O | 4.02326 | 1.40517 | 1.04837 | 2.1499 | 61.9 | -0.2355 | -0.119 | 0.1165 | 1,061.4072 | 0.105119 | -415.873933 | -415.864942 | -415.863998 | -415.909284 | 29.512 | -1,373.194887 | -1,379.995202 | -1,387.699758 | -1,281.119864 |
gdb_102976 | OCC(COC=N)C=O | 3.89708 | 0.71207 | 0.6276 | 3.8122 | 71.77 | -0.2626 | -0.0437 | 0.2189 | 1,719.898 | 0.145021 | -476.215705 | -476.205508 | -476.204564 | -476.252797 | 34.272 | -1,695.397541 | -1,704.995919 | -1,715.071831 | -1,575.283533 |
gdb_92059 | CC1NC2CC2OC1=N | 2.85828 | 1.5713 | 1.10398 | 3.2001 | 77.26 | -0.2258 | 0.0301 | 0.2559 | 1,113.2556 | 0.160724 | -419.195579 | -419.187504 | -419.18656 | -419.228113 | 31.782 | -1,807.173209 | -1,818.992341 | -1,829.661249 | -1,677.717475 |
gdb_76686 | CC1C(O)C1OC1CC1 | 3.11545 | 1.06656 | 0.97284 | 1.8682 | 79.21 | -0.2283 | 0.0742 | 0.3025 | 1,330.1028 | 0.180671 | -424.176523 | -424.166885 | -424.16594 | -424.211432 | 35.857 | -1,955.747888 | -1,968.363956 | -1,980.218229 | -1,814.771716 |
gdb_39342 | C1CC23NC2CCC3O1 | 2.76097 | 1.79682 | 1.32541 | 0.4572 | 77.5 | -0.2384 | 0.0767 | 0.3151 | 1,011.6884 | 0.174566 | -403.142866 | -403.135481 | -403.134537 | -403.174956 | 29.338 | -1,922.699499 | -1,935.840792 | -1,947.102696 | -1,786.587776 |
gdb_98622 | CNC(=O)C1C2CCN12 | 4.15035 | 1.04989 | 0.96246 | 2.5894 | 78.46 | -0.2316 | 0.0159 | 0.2475 | 1,289.7211 | 0.160112 | -419.186471 | -419.177612 | -419.176668 | -419.220906 | 32.365 | -1,801.457857 | -1,812.785022 | -1,823.45393 | -1,673.195018 |
gdb_75953 | CC1C(=N)OCOC1=N | 2.3979 | 1.68575 | 1.16116 | 2.5435 | 71.14 | -0.2768 | -0.0055 | 0.2713 | 1,066.5247 | 0.137013 | -455.164869 | -455.15651 | -455.155566 | -455.198786 | 30.589 | -1,651.569175 | -1,661.432361 | -1,670.915277 | -1,536.096224 |
gdb_26029 | CC(C#C)C1=CN=CN1 | 3.24522 | 1.18894 | 0.97393 | 3.3557 | 79.83 | -0.2191 | 0.0286 | 0.2478 | 1,218.1132 | 0.136563 | -380.877703 | -380.869109 | -380.868165 | -380.911689 | 31.828 | -1,744.721631 | -1,754.438608 | -1,763.921524 | -1,629.804025 |
gdb_455 | C1COC(=O)O1 | 8.03253 | 3.84232 | 2.70377 | 5.0601 | 38.98 | -0.2935 | 0.0401 | 0.3336 | 455.3293 | 0.074926 | -342.352279 | -342.34739 | -342.346446 | -342.380838 | 16.45 | -1,014.766139 | -1,020.585658 | -1,025.919484 | -950.414464 |
gdb_735 | Cc1ncno1 | 9.67338 | 3.72795 | 2.73673 | 1.8949 | 43.55 | -0.2874 | -0.0235 | 0.2639 | 457.4821 | 0.074104 | -301.359287 | -301.354167 | -301.353223 | -301.388116 | 17.122 | -994.964465 | -1,000.639029 | -1,005.972856 | -930.678051 |
gdb_127423 | Cc1c(nn(n1)C)CO | 2.92006 | 1.22167 | 0.91655 | 1.5294 | 76.33 | -0.2418 | 0.0007 | 0.2424 | 1,287.027 | 0.147725 | -435.278455 | -435.26885 | -435.267905 | -435.31413 | 33.05 | -1,710.574474 | -1,720.544337 | -1,730.619621 | -1,589.467119 |
gdb_13388 | COCC1CC=CC1 | 4.749 | 1.15239 | 1.05165 | 0.8889 | 76.62 | -0.2331 | 0.0317 | 0.2648 | 1,193.6255 | 0.177553 | -349.006924 | -348.998554 | -348.997609 | -349.040337 | 30.522 | -1,889.846892 | -1,902.37009 | -1,913.631994 | -1,757.315109 |
gdb_29310 | Cc1c(c[nH]c1C#C)O | 3.24775 | 1.27139 | 0.91894 | 0.6368 | 84.42 | -0.1883 | 0.0017 | 0.1901 | 1,209.6763 | 0.122845 | -400.758413 | -400.749151 | -400.748207 | -400.792111 | 34.125 | -1,682.137021 | -1,690.546269 | -1,699.436189 | -1,573.776257 |
gdb_74228 | C1COCC(=O)C=C1N | 2.22718 | 1.59834 | 1.00799 | 5.8864 | 78.61 | -0.213 | -0.0237 | 0.1893 | 1,166.2972 | 0.148935 | -439.107073 | -439.09866 | -439.097716 | -439.14003 | 32.22 | -1,763.905836 | -1,774.624317 | -1,784.700229 | -1,641.453102 |
gdb_26157 | CC(O)C1=C(C)OC=C1 | 2.53802 | 1.4141 | 0.9537 | 1.0674 | 78.38 | -0.2115 | 0.0168 | 0.2283 | 1,237.6013 | 0.15842 | -423.062407 | -423.053191 | -423.052247 | -423.096619 | 34.327 | -1,884.481691 | -1,895.585462 | -1,906.25437 | -1,756.439107 |
gdb_125626 | Cc1c(c([nH]n1)N)CO | 2.20092 | 1.59134 | 0.96507 | 2.2537 | 75.61 | -0.1979 | 0.0404 | 0.2383 | 1,204.6463 | 0.148951 | -435.288063 | -435.278794 | -435.27785 | -435.321871 | 34.297 | -1,716.60358 | -1,726.784286 | -1,736.860198 | -1,594.324666 |
gdb_40512 | C1CC1C12COC1CO2 | 3.30335 | 1.36479 | 1.18525 | 1.4685 | 74.91 | -0.2433 | 0.0587 | 0.302 | 1,099.0688 | 0.159627 | -422.966559 | -422.95874 | -422.957795 | -422.999188 | 30.211 | -1,824.336208 | -1,836.31661 | -1,846.98489 | -1,695.300277 |
gdb_133418 | FC1=CON=C(F)C1=N | 2.47783 | 1.75416 | 1.02706 | 1.2868 | 59.27 | -0.2529 | -0.0722 | 0.1807 | 993.8579 | 0.06458 | -537.889099 | -537.8823 | -537.881356 | -537.92065 | 25.345 | -1,149.410745 | -1,154.920902 | -1,160.845842 | -1,072.484417 |
gdb_49630 | O=CC1C2CC3C2OC13 | 3.49958 | 1.54596 | 1.32156 | 1.2163 | 70.83 | -0.248 | -0.0296 | 0.2184 | 965.1676 | 0.137218 | -421.782905 | -421.776179 | -421.775235 | -421.814321 | 26.788 | -1,709.43429 | -1,720.323454 | -1,729.80637 | -1,593.008153 |
gdb_60573 | CC1NC1C(O)C1CC1 | 2.84102 | 1.02864 | 0.87629 | 2.2573 | 82.65 | -0.2401 | 0.0718 | 0.312 | 1,428.8113 | 0.193117 | -404.305011 | -404.294888 | -404.293944 | -404.340756 | 37.134 | -2,024.104326 | -2,037.304605 | -2,049.752501 | -1,876.915187 |
gdb_44382 | O=C1NC2CC3C(O1)C23 | 3.55144 | 1.65254 | 1.39513 | 5.0979 | 67.44 | -0.2524 | 0.0515 | 0.3039 | 921.9224 | 0.127474 | -437.900509 | -437.894005 | -437.893061 | -437.931385 | 26.414 | -1,634.627687 | -1,644.766977 | -1,653.656897 | -1,524.240069 |
gdb_124425 | CC(C#N)C1=NOC=C1 | 3.346 | 1.13213 | 0.98832 | 2.922 | 70.58 | -0.2797 | -0.0288 | 0.2509 | 1,189.1594 | 0.112995 | -416.818608 | -416.810514 | -416.80957 | -416.852385 | 28.863 | -1,571.305754 | -1,579.558752 | -1,587.855676 | -1,469.371937 |
gdb_60429 | CC(C)[NH2+]CCC([O-])=O | 3.30285 | 0.76935 | 0.7334 | 6.3035 | 79.94 | -0.2466 | 0.0297 | 0.2763 | 1,655.5437 | 0.19344 | -441.52871 | -441.518423 | -441.517478 | -441.564913 | 37.3 | -2,027.801609 | -2,040.898349 | -2,053.345617 | -1,880.643845 |
gdb_59145 | CC(C)N1C2C3NC3C12 | 3.09606 | 1.30473 | 1.1972 | 2.2114 | 82.71 | -0.1994 | 0.0636 | 0.263 | 1,159.4282 | 0.181356 | -383.157933 | -383.149186 | -383.148242 | -383.191419 | 34.344 | -1,919.883238 | -1,933.058417 | -1,944.913317 | -1,777.909955 |
gdb_37412 | C1C2CC3C4OC4C2C13 | 3.51913 | 1.79604 | 1.65616 | 1.8859 | 76.29 | -0.2537 | 0.0919 | 0.3456 | 882.6173 | 0.16391 | -385.864132 | -385.858322 | -385.857378 | -385.893892 | 26.04 | -1,896.738196 | -1,909.979891 | -1,920.648799 | -1,766.157966 |
gdb_39654 | C1CC(C1)C1C2COC12 | 3.91289 | 1.01204 | 0.96989 | 1.5525 | 82.55 | -0.2309 | 0.0795 | 0.3104 | 1,318.5811 | 0.183811 | -387.028991 | -387.020968 | -387.020023 | -387.062252 | 31.19 | -1,999.846083 | -2,013.476206 | -2,025.330478 | -1,858.0918 |
gdb_5983 | CC(C)(CCO)CO | 3.89894 | 0.98321 | 0.96226 | 0.0065 | 74.37 | -0.2604 | 0.0689 | 0.3294 | 1,317.9866 | 0.197173 | -387.334938 | -387.324212 | -387.323268 | -387.370367 | 38.446 | -1,958.660157 | -1,971.481421 | -1,983.929944 | -1,813.766446 |
gdb_7779 | CC1CC(=N)OCO1 | 3.68625 | 1.75352 | 1.25508 | 2.2109 | 66.16 | -0.2622 | 0.0163 | 0.2785 | 960.6181 | 0.143364 | -401.019411 | -401.011933 | -401.010989 | -401.051212 | 28.057 | -1,612.745193 | -1,623.161215 | -1,632.644759 | -1,498.694177 |
gdb_22808 | C1COCC(=O)C1=NO | 2.86752 | 1.39892 | 0.99021 | 2.5919 | 70.11 | -0.2339 | -0.0676 | 0.1663 | 1,142.9135 | 0.124061 | -474.987394 | -474.97928 | -474.978336 | -475.020656 | 30.115 | -1,552.472954 | -1,561.601327 | -1,570.491247 | -1,443.326548 |
gdb_30311 | CC1CNC2=C1OC=N2 | 3.02993 | 1.63015 | 1.10814 | 2.1985 | 74.51 | -0.1924 | 0.0054 | 0.1978 | 1,068.8265 | 0.139126 | -418.025514 | -418.018162 | -418.017218 | -418.057407 | 28.264 | -1,700.798511 | -1,711.294227 | -1,720.777143 | -1,584.311505 |
gdb_119081 | CCCC1(CCC1)OC | 2.06272 | 1.17805 | 0.89858 | 0.96 | 88.96 | -0.2413 | 0.0791 | 0.3204 | 1,472.8555 | 0.227545 | -389.481116 | -389.470543 | -389.469599 | -389.516802 | 39.309 | -2,282.873349 | -2,298.457535 | -2,312.68442 | -2,115.898852 |
gdb_84690 | CC1C=CC2CC1CO2 | 2.6787 | 1.67013 | 1.41242 | 1.7278 | 81.98 | -0.2343 | 0.0123 | 0.2465 | 1,029.7944 | 0.185767 | -387.109341 | -387.101789 | -387.100845 | -387.140982 | 30.965 | -2,050.266431 | -2,064.192111 | -2,076.047011 | -1,907.495583 |
gdb_133500 | CC(C(C)=O)C(F)(F)F | 2.28565 | 1.3416 | 1.11949 | 2.625 | 58.03 | -0.2602 | -0.0298 | 0.2305 | 1,122.3178 | 0.117797 | -569.424434 | -569.414778 | -569.413834 | -569.460055 | 33.672 | -1,548.625696 | -1,556.786451 | -1,565.676371 | -1,441.273339 |
gdb_52562 | CC#CC(=O)CCC#C | 4.07767 | 0.60893 | 0.53502 | 3.5602 | 86.35 | -0.2546 | -0.0506 | 0.204 | 2,005.6121 | 0.131395 | -384.653171 | -384.642435 | -384.641491 | -384.693182 | 35.861 | -1,764.70089 | -1,773.07437 | -1,782.557286 | -1,653.924216 |
gdb_112376 | CCN1CC(=O)NC1=N | 2.86088 | 1.25445 | 0.94381 | 1.077 | 75.67 | -0.2261 | 0.0001 | 0.2262 | 1,247.1747 | 0.14874 | -435.329679 | -435.32074 | -435.319796 | -435.364359 | 32.373 | -1,742.717995 | -1,753.105779 | -1,763.181691 | -1,620.986269 |
gdb_96446 | CC1CCOCC2NC12 | 2.42284 | 1.57313 | 1.09472 | 2.2772 | 82.32 | -0.242 | 0.0686 | 0.3106 | 1,179.4934 | 0.196588 | -404.328772 | -404.320357 | -404.319413 | -404.361536 | 33.285 | -2,039.014567 | -2,053.286632 | -2,065.734528 | -1,889.954824 |
gdb_50826 | C1CN(C1)C(=O)NC=N | 4.14955 | 0.90017 | 0.75438 | 3.339 | 79.01 | -0.2423 | 0.0072 | 0.2495 | 1,482.7634 | 0.149032 | -435.295204 | -435.286153 | -435.285208 | -435.329984 | 31.743 | -1,721.084622 | -1,731.402125 | -1,741.47741 | -1,599.415647 |
gdb_90331 | OC1CC2=CCC3C1C23 | 2.65739 | 1.80569 | 1.78316 | 1.2685 | 80.73 | -0.2176 | 0.0032 | 0.2208 | 908.424 | 0.161851 | -385.848889 | -385.841966 | -385.841022 | -385.879736 | 29.229 | -1,887.173077 | -1,899.716354 | -1,910.385262 | -1,757.274949 |
gdb_22592 | CC12CC(C1O)C2=NO | 2.82176 | 1.2448 | 1.04736 | 1.2933 | 76.99 | -0.2348 | 0.0291 | 0.2639 | 1,190.1114 | 0.145971 | -438.985176 | -438.976251 | -438.975307 | -439.018367 | 33.982 | -1,687.414372 | -1,697.811568 | -1,707.88748 | -1,565.108475 |
gdb_62811 | CC1(C)C2CC1(O2)C#N | 2.28858 | 1.53475 | 1.3608 | 4.5396 | 77.18 | -0.2625 | -0.0065 | 0.256 | 1,059.2997 | 0.145988 | -401.894642 | -401.886026 | -401.885082 | -401.927558 | 32.936 | -1,767.279325 | -1,777.871049 | -1,787.946961 | -1,645.056887 |
gdb_90894 | CC1CN2C3CC1(C)C23 | 2.35304 | 1.90633 | 1.40117 | 1.5584 | 84.07 | -0.2308 | 0.0787 | 0.3095 | 1,038.3354 | 0.195646 | -367.188118 | -367.180062 | -367.179118 | -367.219941 | 33.132 | -2,087.428769 | -2,101.926737 | -2,114.374633 | -1,938.034564 |
gdb_41345 | C1OC23COC(CC12)C3 | 2.99721 | 1.83885 | 1.53199 | 1.6302 | 73.22 | -0.2465 | 0.068 | 0.3145 | 920.2321 | 0.162802 | -422.995461 | -422.989008 | -422.988063 | -423.025887 | 27.618 | -1,842.472473 | -1,855.310052 | -1,865.978333 | -1,712.05414 |
gdb_30507 | CN=c1c(cnc[nH]1)O | 2.57095 | 1.60657 | 0.99493 | 1.7966 | 79.33 | -0.1991 | -0.0229 | 0.1762 | 1,139.8739 | 0.125871 | -434.097052 | -434.089014 | -434.08807 | -434.129504 | 30.355 | -1,597.085079 | -1,606.261143 | -1,615.151063 | -1,487.326224 |
gdb_93225 | CC1CC(O)COC1=N | 2.68427 | 1.31124 | 0.93003 | 2.8107 | 76.69 | -0.2576 | 0.0173 | 0.2749 | 1,262.7512 | 0.171615 | -440.305117 | -440.296133 | -440.295188 | -440.338743 | 34.126 | -1,887.837609 | -1,899.974888 | -1,911.236164 | -1,752.433717 |
gdb_130324 | C1CC1c2c(non2)N | 3.07114 | 1.32387 | 0.99355 | 4.6395 | 71.53 | -0.2428 | -0.026 | 0.2168 | 1,166.4607 | 0.125394 | -434.016982 | -434.009106 | -434.008162 | -434.050089 | 29.551 | -1,546.840433 | -1,556.118154 | -1,565.008074 | -1,437.492597 |
gdb_47199 | N=C1OCC=CC11CO1 | 2.67965 | 1.77684 | 1.161 | 3.8446 | 73.73 | -0.2531 | -0.0111 | 0.2421 | 1,026.5809 | 0.124816 | -437.872444 | -437.864794 | -437.86385 | -437.90545 | 28.717 | -1,617.016647 | -1,626.436812 | -1,635.326732 | -1,507.965623 |
gdb_111567 | COC1C2NC3C2NC13 | 3.46196 | 1.49891 | 1.30966 | 2.1773 | 74.64 | -0.2166 | 0.0688 | 0.2854 | 1,022.7811 | 0.161992 | -419.119126 | -419.111883 | -419.110938 | -419.150999 | 28.857 | -1,759.198264 | -1,771.539483 | -1,782.207764 | -1,629.327746 |
gdb_104528 | CNC1(COC1)CC#N | 2.15064 | 1.39244 | 1.02272 | 2.8683 | 75.12 | -0.2418 | 0.0214 | 0.2632 | 1,214.5296 | 0.158858 | -419.184101 | -419.174684 | -419.17374 | -419.218952 | 33.708 | -1,799.970661 | -1,810.947676 | -1,821.616584 | -1,671.968865 |
gdb_75094 | CC1=CCC(=O)C=CC1 | 2.95253 | 1.26722 | 0.99165 | 3.7976 | 84.64 | -0.225 | -0.048 | 0.177 | 1,230.4225 | 0.159511 | -385.926332 | -385.917828 | -385.916884 | -385.959513 | 32.446 | -1,935.769256 | -1,947.320442 | -1,957.98935 | -1,807.335734 |
gdb_73512 | CC12CCN=C1N1CC21 | 2.92097 | 1.7682 | 1.36092 | 3.8931 | 79.95 | -0.2315 | 0.002 | 0.2336 | 992.734 | 0.160812 | -382.013182 | -382.005672 | -382.004728 | -382.044614 | 30.398 | -1,829.393303 | -1,841.567605 | -1,852.236513 | -1,699.502077 |
gdb_41744 | C1CC2C3CCCC2C13 | 3.32268 | 1.49379 | 1.37243 | 0.1648 | 88 | -0.2747 | 0.0842 | 0.3589 | 1,068.8548 | 0.211448 | -351.169227 | -351.162276 | -351.161332 | -351.200067 | 30.105 | -2,224.178668 | -2,240.259213 | -2,253.300105 | -2,067.790247 |
gdb_59951 | CC(C)CC(C)(C)C=O | 2.23363 | 1.08724 | 0.90095 | 2.5324 | 89.21 | -0.2454 | -0.0169 | 0.2285 | 1,472.9212 | 0.225015 | -389.518305 | -389.506767 | -389.505823 | -389.554751 | 42.461 | -2,306.209782 | -2,321.188421 | -2,335.415306 | -2,139.712191 |
gdb_41757 | C1OC2OC=NC1C=C2 | 2.32409 | 2.25053 | 1.95469 | 1.8179 | 67.58 | -0.2461 | -0.012 | 0.2341 | 821.6634 | 0.127939 | -437.889304 | -437.882945 | -437.882001 | -437.919746 | 25.9 | -1,627.596449 | -1,637.826728 | -1,646.716648 | -1,516.936492 |
gdb_48515 | O=CC12C3NC1C1C3N21 | 3.42461 | 1.69157 | 1.47356 | 3.5375 | 68.1 | -0.2414 | -0.043 | 0.1984 | 889.9914 | 0.113747 | -416.70718 | -416.700644 | -416.6997 | -416.738577 | 25.325 | -1,501.383681 | -1,510.614338 | -1,518.911262 | -1,397.956393 |
gdb_20619 | Cc1c(n[nH]c1O)N | 3.29339 | 2.03364 | 1.26995 | 2.4421 | 63.63 | -0.1957 | 0.0483 | 0.244 | 910.0564 | 0.119505 | -396.002878 | -395.994494 | -395.99355 | -396.035359 | 30.212 | -1,441.838097 | -1,449.907863 | -1,458.205414 | -1,341.224559 |
gdb_84243 | CC1N=C2NC3C2C13C | 2.48457 | 1.96979 | 1.35689 | 3.6314 | 81.05 | -0.2213 | -0.0489 | 0.1724 | 998.1222 | 0.158077 | -381.939645 | -381.931635 | -381.930691 | -381.971539 | 32.149 | -1,783.248174 | -1,795.108721 | -1,805.777629 | -1,653.646857 |
gdb_65734 | OC1(CC=O)CN2CC12 | 4.28602 | 0.98922 | 0.94626 | 1.812 | 72.01 | -0.2484 | -0.026 | 0.2224 | 1,262.8793 | 0.145693 | -439.038547 | -439.029823 | -439.028878 | -439.072421 | 32.365 | -1,720.905154 | -1,731.42848 | -1,741.503765 | -1,599.027846 |
gdb_86909 | CN1CC(C1)OC2CC2 | 4.67605 | 0.79927 | 0.74513 | 0.7348 | 84.2 | -0.2126 | 0.0833 | 0.296 | 1,611.5814 | 0.193181 | -404.29354 | -404.284181 | -404.283237 | -404.328595 | 34.819 | -2,016.90617 | -2,030.585866 | -2,043.033762 | -1,869.28405 |
gdb_40164 | C1CC11CCC2CC1C2 | 2.88489 | 1.52393 | 1.33626 | 0.2048 | 88.45 | -0.2524 | 0.0857 | 0.3381 | 1,089.5073 | 0.209459 | -351.145816 | -351.138315 | -351.13737 | -351.177278 | 32.055 | -2,209.488054 | -2,225.22347 | -2,238.263735 | -2,053.489945 |
gdb_37255 | C1C2C1C1C3C4C2C4N13 | 3.22243 | 2.10226 | 1.69517 | 1.6372 | 76.22 | -0.2153 | 0.0687 | 0.2839 | 845.5279 | 0.151344 | -364.727363 | -364.721461 | -364.720517 | -364.757157 | 26.188 | -1,798.986099 | -1,811.281511 | -1,821.357423 | -1,675.060602 |
gdb_85368 | CC1CC(=O)C=CC=C1 | 2.21727 | 1.59107 | 0.97028 | 3.4754 | 86.94 | -0.2382 | -0.0697 | 0.1685 | 1,216.2686 | 0.160285 | -385.929359 | -385.921047 | -385.920103 | -385.962438 | 31.921 | -1,937.668726 | -1,949.340393 | -1,960.009301 | -1,809.171198 |
gdb_131363 | c1c[nH]c2c1c(n[nH]2)O | 3.55639 | 1.61127 | 1.10962 | 3.4701 | 69.37 | -0.1936 | 0.0337 | 0.2273 | 998.1335 | 0.104529 | -432.891054 | -432.884092 | -432.883148 | -432.922042 | 27.564 | -1,468.1621 | -1,476.236258 | -1,483.940186 | -1,370.855534 |
gdb_48915 | O=CC12CC3C1CCN23 | 2.57816 | 1.81328 | 1.42836 | 2.0312 | 75.91 | -0.2459 | -0.0399 | 0.2059 | 966.1465 | 0.148898 | -401.897989 | -401.890672 | -401.889727 | -401.930334 | 28.354 | -1,769.379597 | -1,780.786456 | -1,790.86174 | -1,646.798852 |
gdb_37495 | C1C2C3C1N1CC3=CC21 | 3.40344 | 2.24834 | 1.95797 | 0.6611 | 79.62 | -0.1912 | -0.0812 | 0.11 | 784.5128 | 0.150477 | -364.655212 | -364.649318 | -364.648374 | -364.684831 | 26.191 | -1,753.710697 | -1,766.011129 | -1,776.087041 | -1,629.675386 |
gdb_18460 | COC1C2CC(=O)C12 | 3.3619 | 1.80113 | 1.48269 | 3.0858 | 65.55 | -0.2379 | -0.0083 | 0.2296 | 892.3427 | 0.129563 | -383.716027 | -383.708514 | -383.70757 | -383.748174 | 27.614 | -1,571.315794 | -1,580.821928 | -1,589.712475 | -1,464.475484 |
gdb_31892 | CNc1ccc(o1)C#C | 3.53919 | 1.10058 | 0.84766 | 2.6293 | 88.45 | -0.1776 | -0.0011 | 0.1764 | 1,320.3101 | 0.123482 | -400.742154 | -400.733336 | -400.732392 | -400.775958 | 32.328 | -1,671.934352 | -1,680.622214 | -1,689.512134 | -1,563.640104 |
gdb_82023 | OC1C2OC2C1(O)C#N | 2.65259 | 1.4825 | 1.33219 | 2.7539 | 61.71 | -0.2711 | -0.0002 | 0.2709 | 979.1231 | 0.098892 | -473.776723 | -473.768527 | -473.767583 | -473.809394 | 30.25 | -1,420.617625 | -1,427.917437 | -1,435.621365 | -1,324.471324 |
gdb_123413 | C1CC1Cc2n[nH]nn2 | 4.88401 | 0.91481 | 0.87267 | 1.9977 | 73.23 | -0.2817 | -0.0238 | 0.2579 | 1,345.598 | 0.138216 | -414.164255 | -414.156424 | -414.155479 | -414.198339 | 28.421 | -1,626.984627 | -1,637.179139 | -1,646.661427 | -1,511.512304 |
gdb_107703 | CCC12CC3(O)C1OC23 | 3.35482 | 1.27605 | 1.09847 | 2.8226 | 75.29 | -0.2275 | 0.0719 | 0.2994 | 1,161.3289 | 0.157451 | -422.936029 | -422.927539 | -422.926595 | -422.968943 | 32.832 | -1,805.178358 | -1,816.737701 | -1,827.406609 | -1,676.321268 |
gdb_97733 | C1COC(=N1)C#CCO | 6.1855 | 0.64545 | 0.59425 | 1.9525 | 79.6 | -0.2429 | -0.0265 | 0.2164 | 1,814.9972 | 0.124201 | -437.859779 | -437.850682 | -437.849738 | -437.896068 | 30.703 | -1,609.069245 | -1,617.581405 | -1,626.471325 | -1,502.078333 |
gdb_81083 | CC1C2CC1(C=O)C2=O | 1.94797 | 1.74161 | 1.15999 | 3.7481 | 75.13 | -0.2481 | -0.0394 | 0.2087 | 1,100.7636 | 0.134488 | -421.79988 | -421.791434 | -421.79049 | -421.833253 | 31.031 | -1,720.086255 | -1,729.896103 | -1,739.379019 | -1,604.888153 |
gdb_110437 | OCC1C2C3C2C(=O)C13 | 2.62879 | 1.59159 | 1.20752 | 3.2345 | 70.85 | -0.2406 | 0.0001 | 0.2407 | 1,038.8076 | 0.136072 | -421.785226 | -421.777469 | -421.776525 | -421.818146 | 29.613 | -1,710.890738 | -1,721.13294 | -1,730.615856 | -1,595.408375 |
gdb_115023 | CCC1NC=NC1C#N | 2.11266 | 1.57025 | 0.9888 | 5.6367 | 76.48 | -0.2427 | 0.0056 | 0.2483 | 1,199.9481 | 0.149028 | -398.155766 | -398.147061 | -398.146117 | -398.189583 | 31.852 | -1,770.261875 | -1,780.797123 | -1,790.873035 | -1,648.244632 |
gdb_23512 | ON=C1CC2CN3C2C13 | 3.8937 | 1.32277 | 1.18447 | 1.907 | 75.76 | -0.2255 | 0.0007 | 0.2263 | 1,052.4391 | 0.137806 | -417.927626 | -417.920637 | -417.919693 | -417.958939 | 28.306 | -1,639.37291 | -1,650.096411 | -1,659.579327 | -1,522.521949 |
gdb_23016 | CC(=NO)C1NC1C#C | 2.84542 | 1.05892 | 0.90233 | 1.2308 | 79.62 | -0.2334 | 0.0024 | 0.2358 | 1,309.9712 | 0.133319 | -417.904077 | -417.894579 | -417.893635 | -417.938704 | 34.859 | -1,624.595701 | -1,633.744782 | -1,643.227698 | -1,509.824305 |
gdb_129548 | NC(C#C)C1=NC=NO1 | 3.21696 | 1.24084 | 1.02574 | 1.0542 | 68.05 | -0.2663 | -0.0333 | 0.2331 | 1,135.6087 | 0.100968 | -432.815856 | -432.807629 | -432.806685 | -432.849999 | 29.22 | -1,420.974678 | -1,428.255037 | -1,435.958965 | -1,325.647903 |
gdb_71589 | OC12CC3C1CC=CC23 | 2.71168 | 1.69244 | 1.616 | 1.0356 | 80.14 | -0.2235 | 0.0199 | 0.2434 | 954.2103 | 0.161533 | -385.859061 | -385.85198 | -385.851036 | -385.890026 | 29.728 | -1,893.556098 | -1,906.000229 | -1,916.669137 | -1,763.732016 |
gdb_6653 | CC(=O)NCCC#N | 6.92652 | 0.86496 | 0.81439 | 5.9417 | 66.79 | -0.2609 | 0.0138 | 0.2747 | 1,361.6944 | 0.129399 | -379.976204 | -379.966889 | -379.965945 | -380.012014 | 31.01 | -1,573.704093 | -1,582.078828 | -1,590.969376 | -1,468.802159 |
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