mol_id stringlengths 5 10 | smiles stringlengths 1 29 | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 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_101 | CC1CC1O | 7.36997 | 4.78662 | 3.53123 | 1.3092 | 45.84 | -0.2518 | 0.0822 | 0.334 | 418.298 | 0.113827 | -232.32907 | -232.323327 | -232.322383 | -232.357426 | 20.702 | -1,176.716799 | -1,184.666711 | -1,191.780153 | -1,095.134982 |
gdb_102 | CC1CN1C | 7.53724 | 4.74514 | 3.54049 | 1.2483 | 49.79 | -0.2199 | 0.0931 | 0.313 | 432.5081 | 0.125556 | -212.438188 | -212.432286 | -212.431342 | -212.466725 | 20.993 | -1,232.918388 | -1,241.657078 | -1,249.363516 | -1,144.712585 |
gdb_103 | CC1OC1C | 8.15202 | 4.38313 | 3.43318 | 1.8159 | 46.02 | -0.2573 | 0.0984 | 0.3557 | 432.2224 | 0.113178 | -232.334436 | -232.32857 | -232.327626 | -232.363064 | 20.451 | -1,180.084013 | -1,187.956741 | -1,195.070183 | -1,098.672878 |
gdb_104 | OC1CC1O | 7.51163 | 5.3853 | 3.80314 | 2.4925 | 38.43 | -0.2369 | 0.0642 | 0.3011 | 370.2795 | 0.090396 | -268.251114 | -268.245852 | -268.244908 | -268.278934 | 19.173 | -991.465475 | -997.939485 | -1,003.866935 | -922.662251 |
gdb_105 | C1C2CC1C2 | 7.20812 | 7.20681 | 6.22176 | 0.0002 | 49.82 | -0.2974 | 0.1082 | 0.4056 | 328.2069 | 0.116844 | -195.158734 | -195.154774 | -195.15383 | -195.185188 | 15.584 | -1,206.505279 | -1,215.574667 | -1,222.688109 | -1,123.985963 |
gdb_106 | C1C2CC1O2 | 7.76429 | 7.54763 | 6.46247 | 1.8725 | 42.39 | -0.2352 | 0.0994 | 0.3346 | 298.4772 | 0.092109 | -231.069318 | -231.065445 | -231.064501 | -231.095721 | 14.648 | -1,014.062702 | -1,021.408949 | -1,027.336399 | -944.626321 |
gdb_107 | C#CCC#C | 19.32586 | 2.84998 | 2.52198 | 0.4777 | 45.22 | -0.2633 | 0.0345 | 0.2978 | 470.3666 | 0.065276 | -192.736096 | -192.730524 | -192.72958 | -192.764175 | 19.399 | -941.98137 | -946.485002 | -951.22646 | -887.22368 |
gdb_108 | C#CCC#N | 20.01906 | 2.89728 | 2.57099 | 3.5925 | 40.56 | -0.2911 | 0.0111 | 0.3022 | 448.7393 | 0.05503 | -208.842347 | -208.837159 | -208.836215 | -208.87023 | 17.258 | -860.050658 | -863.906073 | -868.054535 | -811.54735 |
gdb_109 | C(C#N)C#N | 21.0592 | 2.92609 | 2.61064 | 3.6958 | 36.12 | -0.3494 | -0.0151 | 0.3344 | 429.0927 | 0.044642 | -224.94466 | -224.939832 | -224.938888 | -224.972334 | 15.259 | -775.648815 | -778.840953 | -782.396419 | -733.391731 |
gdb_110 | C#CCC=O | 24.42532 | 2.5579 | 2.40769 | 2.0711 | 41.41 | -0.2583 | -0.0337 | 0.2245 | 483.1343 | 0.065029 | -229.918003 | -229.912379 | -229.911435 | -229.946855 | 18.303 | -919.453797 | -923.924171 | -928.665629 | -864.925148 |
gdb_111 | C(C=O)C#N | 26.22693 | 2.56863 | 2.42417 | 2.172 | 36.79 | -0.2868 | -0.0568 | 0.23 | 464.3999 | 0.054694 | -246.023231 | -246.017964 | -246.017019 | -246.051902 | 16.279 | -836.881143 | -840.686357 | -844.834192 | -788.616288 |
gdb_112 | C(=N)NC=O | 11.16406 | 4.28269 | 3.09529 | 5.0884 | 38.8 | -0.2491 | -0.0216 | 0.2276 | 391.0845 | 0.068192 | -263.280728 | -263.275534 | -263.27459 | -263.308973 | 16.694 | -849.516037 | -854.254985 | -858.996443 | -793.990275 |
gdb_113 | N=COC=O | 46.2984 | 2.58674 | 2.44986 | 4.2338 | 35.69 | -0.2934 | -0.0298 | 0.2636 | 460.7073 | 0.055229 | -283.156647 | -283.151564 | -283.15062 | -283.184645 | 15.704 | -783.925031 | -787.84508 | -791.993542 | -734.981839 |
gdb_114 | C(=O)NC=O | 11.40917 | 4.38216 | 3.16609 | 5.2904 | 34.31 | -0.2608 | -0.0416 | 0.2191 | 372.7845 | 0.055704 | -283.179781 | -283.17476 | -283.173816 | -283.207861 | 15.692 | -798.441824 | -802.400778 | -806.54924 | -749.550088 |
gdb_115 | CC#CC#C | 160.02654 | 2.04896 | 2.04896 | 1.1881 | 54.54 | -0.242 | -0.0085 | 0.2335 | 576.5936 | 0.065688 | -192.762455 | -192.756657 | -192.755713 | -192.790147 | 19.382 | -958.52188 | -962.883695 | -967.625153 | -903.521344 |
gdb_116 | CC#CC#N | 159.56146 | 2.07623 | 2.07623 | 5.1545 | 47.82 | -0.2871 | -0.0377 | 0.2494 | 553.2094 | 0.055566 | -208.863267 | -208.85788 | -208.856936 | -208.890804 | 17.054 | -873.178146 | -876.908687 | -881.057149 | -824.45772 |
gdb_117 | CC#CC=O | 43.05987 | 2.11932 | 2.04564 | 3.783 | 45.67 | -0.2642 | -0.0592 | 0.2051 | 568.7849 | 0.065532 | -229.928448 | -229.922366 | -229.921422 | -229.958956 | 18.156 | -926.008129 | -930.191104 | -934.932562 | -872.518634 |
gdb_118 | CC#CCO | 25.23558 | 2.07322 | 1.96278 | 1.2486 | 46.92 | -0.2421 | 0.0368 | 0.2789 | 613.8892 | 0.089036 | -231.111403 | -231.104707 | -231.103763 | -231.142502 | 20.884 | -1,040.471418 | -1,046.046208 | -1,051.973658 | -973.981819 |
gdb_119 | CCC#CC | 20.50649 | 2.07478 | 1.95249 | 0.078 | 53.93 | -0.2401 | 0.0631 | 0.3033 | 652.4812 | 0.112761 | -195.196751 | -195.18988 | -195.188936 | -195.228146 | 22.115 | -1,230.361289 | -1,237.603998 | -1,244.71744 | -1,150.942495 |
gdb_120 | CN=COC | 27.37372 | 2.3551 | 2.22921 | 2.9091 | 46.78 | -0.2481 | 0.0251 | 0.2732 | 567.546 | 0.10111 | -248.395289 | -248.388824 | -248.38788 | -248.425185 | 20.343 | -1,069.665647 | -1,076.273316 | -1,082.793762 | -995.427567 |
gdb_121 | CCCC#C | 23.52902 | 2.22059 | 2.10822 | 0.7752 | 51.47 | -0.2586 | 0.0583 | 0.3169 | 593.0141 | 0.112736 | -195.186228 | -195.179881 | -195.178937 | -195.215412 | 22.023 | -1,223.758012 | -1,231.329535 | -1,238.442977 | -1,142.951795 |
gdb_122 | CCCC#N | 23.89209 | 2.25168 | 2.1394 | 4.0641 | 46.62 | -0.3185 | 0.0365 | 0.355 | 569.5065 | 0.102603 | -211.295163 | -211.289209 | -211.288265 | -211.324151 | 19.863 | -1,143.511533 | -1,150.440488 | -1,156.960934 | -1,068.959699 |
gdb_123 | CNCC#N | 27.0505 | 2.37302 | 2.25333 | 4.1469 | 43.52 | -0.249 | 0.0208 | 0.2698 | 535.2152 | 0.091346 | -227.324775 | -227.318937 | -227.317993 | -227.353619 | 19.026 | -1,013.489158 | -1,019.601724 | -1,025.529174 | -945.224337 |
gdb_124 | COCC#C | 29.26507 | 2.42505 | 2.30445 | 1.3623 | 45.04 | -0.2565 | 0.0324 | 0.2889 | 532.4302 | 0.088734 | -231.092208 | -231.086089 | -231.085144 | -231.121215 | 20.194 | -1,028.426383 | -1,034.363245 | -1,040.290068 | -960.624035 |
gdb_125 | COCC#N | 29.69812 | 2.46416 | 2.34273 | 4.5445 | 40.22 | -0.2859 | 0.008 | 0.2939 | 509.5881 | 0.078474 | -247.198 | -247.192237 | -247.191293 | -247.226866 | 18.14 | -946.207643 | -951.478719 | -956.813173 | -884.694191 |
gdb_126 | C#CCCO | 26.63096 | 2.28907 | 2.16465 | 1.3892 | 44.05 | -0.2624 | 0.0549 | 0.3174 | 542.7424 | 0.089329 | -231.10631 | -231.100171 | -231.099227 | -231.135302 | 20.716 | -1,037.275515 | -1,043.199827 | -1,049.127277 | -969.463754 |
gdb_127 | C(CO)C#N | 27.12022 | 2.32375 | 2.19911 | 3.7158 | 39.41 | -0.2914 | 0.0323 | 0.3237 | 519.4529 | 0.079045 | -247.21445 | -247.20867 | -247.207726 | -247.243281 | 18.636 | -956.530166 | -961.790574 | -967.125028 | -894.994751 |
gdb_128 | CCCC=O | 20.60318 | 2.12564 | 2.08237 | 2.7552 | 47.03 | -0.2487 | -0.0195 | 0.2292 | 599.5103 | 0.112697 | -232.36363 | -232.357283 | -232.356339 | -232.39356 | 20.766 | -1,198.403511 | -1,205.974407 | -1,213.087849 | -1,117.809392 |
gdb_129 | CCNC=O | 12.29542 | 2.95298 | 2.69965 | 3.694 | 43.88 | -0.2499 | 0.0335 | 0.2834 | 490.704 | 0.102695 | -248.436061 | -248.429994 | -248.429049 | -248.466001 | 19.864 | -1,095.250444 | -1,102.107862 | -1,108.62768 | -1,021.039974 |
gdb_130 | CCOC=O | 18.87188 | 2.54729 | 2.47133 | 4.0425 | 40.48 | -0.2778 | 0.0091 | 0.2868 | 510.9124 | 0.089832 | -268.307873 | -268.301991 | -268.301047 | -268.337439 | 18.727 | -1,027.082258 | -1,033.167213 | -1,039.094663 | -959.374665 |
gdb_131 | COCC=O | 29.05433 | 2.28555 | 2.17705 | 2.7959 | 40.04 | -0.2577 | -0.0282 | 0.2295 | 546.3932 | 0.088447 | -268.27324 | -268.267033 | -268.266088 | -268.30312 | 19.186 | -1,005.349739 | -1,011.230754 | -1,017.157576 | -937.839183 |
gdb_132 | C(CO)C=O | 22.23659 | 2.16652 | 2.13287 | 1.4229 | 39.92 | -0.2536 | -0.0285 | 0.225 | 550.4469 | 0.089449 | -268.282665 | -268.276602 | -268.275658 | -268.312338 | 19.422 | -1,011.264011 | -1,017.235387 | -1,023.162837 | -943.623561 |
gdb_133 | CCCCC | 17.04187 | 1.92713 | 1.82903 | 0.0603 | 56.8 | -0.3105 | 0.0925 | 0.403 | 721.0614 | 0.160138 | -197.629416 | -197.622321 | -197.621376 | -197.659721 | 24.552 | -1,501.177231 | -1,511.833588 | -1,521.318387 | -1,394.332528 |
gdb_134 | CCCCO | 18.74523 | 1.96959 | 1.86471 | 1.3815 | 49.63 | -0.2615 | 0.0813 | 0.3428 | 669.0122 | 0.136722 | -233.549368 | -233.542485 | -233.54154 | -233.579515 | 23.274 | -1,314.613157 | -1,323.624814 | -1,331.923621 | -1,220.784247 |
gdb_135 | CCCOC | 20.12848 | 2.11047 | 2.00594 | 0.9755 | 50.27 | -0.25 | 0.0926 | 0.3426 | 647.6919 | 0.136321 | -233.542445 | -233.535569 | -233.534624 | -233.572603 | 22.785 | -1,310.268912 | -1,319.284962 | -1,327.583768 | -1,216.446904 |
gdb_136 | CCOCC | 17.9608 | 2.23958 | 2.09578 | 0.9301 | 50.62 | -0.2483 | 0.0931 | 0.3414 | 631.0818 | 0.136152 | -233.547877 | -233.541027 | -233.540083 | -233.578016 | 22.881 | -1,313.677541 | -1,322.709906 | -1,331.00934 | -1,219.843611 |
gdb_137 | COCCO | 12.80895 | 2.7832 | 2.48922 | 2.2019 | 42.99 | -0.261 | 0.0821 | 0.3431 | 522.4181 | 0.113563 | -269.465281 | -269.45898 | -269.458036 | -269.494828 | 21.001 | -1,125.514575 | -1,133.113709 | -1,140.227151 | -1,044.424097 |
gdb_138 | C(CO)CO | 20.79686 | 2.01268 | 1.9004 | 2.7191 | 42.52 | -0.2607 | 0.0779 | 0.3386 | 618.0376 | 0.113242 | -269.468415 | -269.461727 | -269.460783 | -269.498456 | 22.005 | -1,127.481188 | -1,134.837476 | -1,141.950918 | -1,046.7007 |
gdb_139 | C#CC1CC1 | 15.9285 | 3.34091 | 3.17008 | 0.8635 | 48.65 | -0.2425 | 0.0503 | 0.2928 | 429.6736 | 0.090505 | -193.963318 | -193.958152 | -193.957208 | -193.990986 | 18.785 | -1,084.2226 | -1,090.758107 | -1,096.685557 | -1,015.836042 |
gdb_140 | C#CC1CN1 | 17.05252 | 3.4088 | 3.26202 | 1.2763 | 45.22 | -0.2422 | 0.0322 | 0.2744 | 408.3613 | 0.079399 | -210.001565 | -209.996559 | -209.995615 | -210.029132 | 17.704 | -959.618766 | -965.365493 | -970.699947 | -897.546203 |
gdb_141 | C#CC1CO1 | 18.6968 | 3.40509 | 3.26056 | 1.7013 | 41.39 | -0.265 | 0.0189 | 0.2839 | 397.8388 | 0.066467 | -229.879598 | -229.87469 | -229.873746 | -229.907107 | 16.924 | -895.354314 | -900.273985 | -905.015443 | -839.98292 |
gdb_142 | C1CC1C#N | 15.97776 | 3.43771 | 3.25625 | 4.1966 | 43.5 | -0.2931 | 0.0289 | 0.322 | 407.3682 | 0.080403 | -210.071468 | -210.066701 | -210.065757 | -210.098937 | 16.544 | -1,003.483527 | -1,009.380229 | -1,014.714683 | -941.349469 |
gdb_143 | N#CC1CN1 | 17.10357 | 3.50921 | 3.35299 | 2.8377 | 40.21 | -0.2775 | 0.0076 | 0.2851 | 386.5557 | 0.069125 | -226.107205 | -226.102575 | -226.10163 | -226.134578 | 15.572 | -877.304645 | -882.398136 | -887.138966 | -821.48772 |
gdb_144 | N#CC1CO1 | 18.70863 | 3.50788 | 3.35304 | 3.6533 | 36.45 | -0.3077 | -0.0072 | 0.3004 | 376.0875 | 0.056139 | -245.983375 | -245.978827 | -245.977883 | -246.010694 | 14.866 | -811.871144 | -816.127538 | -820.276 | -762.757897 |
gdb_145 | C1CC1C=O | 16.01056 | 3.17029 | 3.01951 | 3.147 | 44.1 | -0.2486 | -0.0157 | 0.2329 | 436.2586 | 0.090683 | -231.145151 | -231.140101 | -231.139157 | -231.173071 | 17.457 | -1,061.648592 | -1,068.256261 | -1,074.183711 | -993.164142 |
gdb_146 | O=CC1CN1 | 12.11336 | 4.15999 | 3.92501 | 2.03 | 40.19 | -0.2639 | -0.0381 | 0.2258 | 363.3567 | 0.079887 | -247.184334 | -247.179519 | -247.178575 | -247.211988 | 16.144 | -937.632105 | -943.49806 | -948.832514 | -875.358112 |
gdb_147 | O=CC1CO1 | 18.45912 | 3.25271 | 3.1231 | 2.3951 | 36.8 | -0.2636 | -0.0418 | 0.2217 | 402.0419 | 0.066465 | -267.060326 | -267.055484 | -267.05454 | -267.088115 | 15.818 | -872.086908 | -877.047366 | -881.788824 | -816.635193 |
gdb_148 | C1CN1C=O | 14.7497 | 3.94953 | 3.42803 | 3.2517 | 40.77 | -0.2555 | -0.0013 | 0.2542 | 383.6013 | 0.079595 | -247.192524 | -247.187626 | -247.186682 | -247.22031 | 16.197 | -942.771404 | -948.585275 | -953.919729 | -880.580242 |
gdb_149 | CCC1CC1 | 11.92252 | 3.07744 | 2.77702 | 0.095 | 52.9 | -0.2723 | 0.0986 | 0.3709 | 514.3053 | 0.137725 | -196.40532 | -196.399392 | -196.398448 | -196.434166 | 21.364 | -1,360.897594 | -1,370.509149 | -1,378.808583 | -1,266.508317 |
gdb_150 | CCC1CO1 | 13.16352 | 3.25269 | 2.93666 | 1.7468 | 45.95 | -0.2623 | 0.0976 | 0.3599 | 471.3094 | 0.113861 | -232.328175 | -232.322501 | -232.321557 | -232.356864 | 19.579 | -1,176.155179 | -1,184.148389 | -1,191.261831 | -1,094.782322 |
gdb_151 | CCN1CC1 | 12.65097 | 3.37781 | 3.01126 | 1.0617 | 50.07 | -0.2299 | 0.095 | 0.3249 | 474.34 | 0.126034 | -212.439286 | -212.433577 | -212.432633 | -212.467838 | 20.247 | -1,233.607393 | -1,242.467192 | -1,250.173631 | -1,145.411003 |
gdb_152 | COC1CC1 | 13.06284 | 3.49477 | 3.12333 | 1.0906 | 46.29 | -0.244 | 0.0955 | 0.3395 | 452.0432 | 0.113725 | -232.3174 | -232.311743 | -232.310798 | -232.345925 | 19.738 | -1,169.393769 | -1,177.397647 | -1,184.510461 | -1,087.918001 |
gdb_153 | C1CC1CO | 12.75002 | 3.20516 | 2.88061 | 1.3201 | 46.01 | -0.2601 | 0.079 | 0.339 | 468.6229 | 0.1143 | -232.324966 | -232.319256 | -232.318312 | -232.35363 | 20.059 | -1,174.141503 | -1,182.112122 | -1,189.225564 | -1,092.752958 |
gdb_154 | OCC1CN1 | 13.52261 | 3.29848 | 2.97514 | 2.9395 | 42.64 | -0.2436 | 0.0677 | 0.3113 | 445.0397 | 0.103108 | -248.364357 | -248.358808 | -248.357864 | -248.392932 | 19.038 | -1,050.255538 | -1,057.438006 | -1,063.958452 | -975.188519 |
gdb_155 | OCC1CO1 | 13.91383 | 3.41925 | 3.06432 | 1.7822 | 38.7 | -0.2641 | 0.0777 | 0.3418 | 424.287 | 0.090736 | -268.248806 | -268.243491 | -268.242547 | -268.277228 | 18.033 | -990.017184 | -996.457937 | -1,002.385387 | -921.59172 |
gdb_156 | C1CC=CC1 | 7.29736 | 7.21425 | 3.92627 | 0.1413 | 50.34 | -0.2335 | 0.0325 | 0.2661 | 375.5096 | 0.116471 | -195.226072 | -195.221411 | -195.220467 | -195.253489 | 17.052 | -1,248.76048 | -1,257.389984 | -1,264.503426 | -1,166.845455 |
gdb_157 | C1COC=N1 | 8.50694 | 8.12007 | 4.38248 | 1.6299 | 38.7 | -0.2479 | 0.0241 | 0.272 | 315.6279 | 0.081779 | -247.215049 | -247.210764 | -247.20982 | -247.242343 | 14.168 | -956.906044 | -963.104578 | -968.439032 | -894.406148 |
gdb_158 | C1C=CCO1 | 8.03792 | 7.90647 | 4.19499 | 1.5715 | 43.73 | -0.2303 | 0.0188 | 0.2491 | 336.0014 | 0.092218 | -231.142581 | -231.138099 | -231.137155 | -231.169932 | 15.461 | -1,060.035893 | -1,066.999988 | -1,072.927438 | -991.194391 |
gdb_159 | C1CCCC1 | 6.46711 | 6.46539 | 3.72933 | 0.001 | 52 | -0.3078 | 0.0844 | 0.3922 | 414.0869 | 0.140316 | -196.432825 | -196.427608 | -196.426663 | -196.462198 | 18.624 | -1,378.157229 | -1,388.214943 | -1,396.513749 | -1,284.09865 |
gdb_160 | C1CCOC1 | 7.13328 | 6.90764 | 3.97481 | 1.465 | 45.06 | -0.2479 | 0.0825 | 0.3304 | 374.1439 | 0.116649 | -232.351764 | -232.346824 | -232.34588 | -232.380488 | 16.873 | -1,190.957489 | -1,199.41129 | -1,206.524732 | -1,109.606594 |
gdb_161 | C1COCO1 | 7.8609 | 7.51415 | 4.27374 | 1.3482 | 38.2 | -0.2572 | 0.0865 | 0.3437 | 333.797 | 0.092697 | -268.273739 | -268.269015 | -268.268071 | -268.302293 | 15.172 | -1,005.662866 | -1,012.474476 | -1,018.401926 | -937.320233 |
gdb_162 | C1C2CCC12 | 9.13872 | 6.09542 | 4.76786 | 0.2527 | 48.92 | -0.2519 | 0.0987 | 0.3506 | 350.7167 | 0.116089 | -195.179738 | -195.175335 | -195.174391 | -195.206606 | 16.868 | -1,219.685478 | -1,228.476879 | -1,235.590321 | -1,137.425951 |
gdb_163 | C1C2COC12 | 10.16649 | 6.4527 | 5.07931 | 1.7167 | 41.77 | -0.2337 | 0.0853 | 0.319 | 315.0958 | 0.091972 | -231.093096 | -231.088957 | -231.088013 | -231.119749 | 15.312 | -1,028.983611 | -1,036.162941 | -1,042.090391 | -959.704107 |
gdb_164 | C1CC2OC12 | 9.60877 | 6.57366 | 5.00982 | 1.8518 | 41.8 | -0.2517 | 0.0951 | 0.3468 | 317.7261 | 0.091787 | -231.102112 | -231.097923 | -231.096979 | -231.128841 | 15.427 | -1,034.641232 | -1,041.789187 | -1,047.716637 | -965.409419 |
gdb_165 | c1c[nH]nc1 | 9.66859 | 9.44683 | 4.77821 | 2.2277 | 39.17 | -0.2438 | 0.0239 | 0.2677 | 284.6224 | 0.071284 | -226.144377 | -226.140644 | -226.1397 | -226.170637 | 13.255 | -900.63041 | -906.286776 | -911.028234 | -844.115067 |
gdb_166 | c1cnn[nH]1 | 10.07849 | 9.91557 | 4.99818 | 4.2954 | 35.66 | -0.2641 | -0.0023 | 0.2618 | 266.8979 | 0.059084 | -242.180146 | -242.176561 | -242.175617 | -242.206312 | 12.248 | -774.471608 | -779.331665 | -783.480127 | -724.274653 |
gdb_167 | c1[nH]ncn1 | 10.29348 | 9.86616 | 5.03764 | 2.79 | 35.01 | -0.2705 | 0.0059 | 0.2764 | 264.8693 | 0.059902 | -242.205627 | -242.202078 | -242.201134 | -242.231775 | 11.923 | -790.461165 | -795.343812 | -799.492274 | -740.252915 |
gdb_168 | c1[nH]cnn1 | 10.04746 | 9.93509 | 4.99548 | 5.498 | 35.27 | -0.2551 | 0.0164 | 0.2715 | 266.6747 | 0.059116 | -242.196351 | -242.192733 | -242.191789 | -242.222534 | 12.36 | -784.640391 | -789.479741 | -793.628203 | -734.454104 |
gdb_169 | c1cn[nH]n1 | 10.3093 | 9.81117 | 5.02703 | 0.0597 | 35.3 | -0.2742 | -0.0055 | 0.2687 | 265.6333 | 0.059852 | -242.18601 | -242.182459 | -242.181515 | -242.212163 | 11.936 | -778.151321 | -783.032713 | -787.181175 | -727.946208 |
gdb_170 | c1cnoc1 | 9.8405 | 9.63861 | 4.86926 | 2.8629 | 35.74 | -0.2677 | -0.0138 | 0.2538 | 272.9362 | 0.058014 | -245.994065 | -245.9905 | -245.989556 | -246.020256 | 12.232 | -818.579215 | -823.45245 | -827.600912 | -768.758138 |
gdb_171 | c1conn1 | 10.42602 | 9.84405 | 5.06334 | 3.4411 | 32.49 | -0.2862 | -0.044 | 0.2422 | 256.5774 | 0.045382 | -262.035127 | -262.031571 | -262.030627 | -262.061292 | 11.821 | -695.741819 | -699.731521 | -703.286987 | -652.2818 |
gdb_172 | c1ncon1 | 10.39572 | 10.14933 | 5.13552 | 1.126 | 31.56 | -0.3054 | -0.0335 | 0.2719 | 253.56 | 0.046608 | -262.056533 | -262.053124 | -262.05218 | -262.082625 | 11.003 | -709.174276 | -713.256222 | -716.811688 | -665.66845 |
gdb_173 | c1nnco1 | 10.38235 | 10.24473 | 5.15654 | 3.1035 | 31.41 | -0.2889 | -0.0178 | 0.2711 | 252.7276 | 0.046502 | -262.065493 | -262.06207 | -262.061126 | -262.091582 | 11.122 | -714.796757 | -718.869918 | -722.425384 | -671.289048 |
gdb_174 | c1nnno1 | 10.78306 | 10.41182 | 5.2971 | 2.8915 | 28.58 | -0.331 | -0.0643 | 0.2667 | 239.8863 | 0.033398 | -278.075775 | -278.072348 | -278.071404 | -278.101859 | 10.82 | -572.644633 | -575.826104 | -578.788574 | -535.511161 |
gdb_175 | c1cnon1 | 10.52537 | 9.76061 | 5.06429 | 3.2148 | 32.29 | -0.3213 | -0.0515 | 0.2698 | 256.8034 | 0.045873 | -262.017735 | -262.014288 | -262.013344 | -262.043855 | 11.319 | -684.828182 | -688.886283 | -692.441749 | -641.339926 |
gdb_176 | c1nnon1 | 10.97997 | 10.24035 | 5.29863 | 1.9641 | 28.86 | -0.3379 | -0.0815 | 0.2563 | 240.038 | 0.033459 | -278.059333 | -278.055942 | -278.054997 | -278.0854 | 10.694 | -562.32713 | -565.531191 | -568.493034 | -525.18299 |
gdb_177 | n1nnon1 | 11.4029 | 10.6093 | 5.4959 | 0.6581 | 25.66 | -0.3671 | -0.1073 | 0.2598 | 226.0123 | 0.020349 | -294.081616 | -294.078226 | -294.077281 | -294.10766 | 10.401 | -427.705742 | -430.02125 | -432.390097 | -396.924543 |
gdb_178 | CC(=NO)C#C | 8.35402 | 2.38993 | 1.87981 | 0.6411 | 54.16 | -0.2383 | -0.0315 | 0.2068 | 618.9851 | 0.081951 | -285.217962 | -285.211126 | -285.210182 | -285.248449 | 23.675 | -1,054.885927 | -1,060.372866 | -1,066.299688 | -985.262549 |
gdb_179 | CC(=NO)CO | 5.71908 | 2.66918 | 1.86162 | 1.9975 | 49.13 | -0.2502 | 0.0066 | 0.2567 | 639.6693 | 0.105605 | -323.58568 | -323.578268 | -323.577324 | -323.617025 | 25.106 | -1,148.613809 | -1,155.51578 | -1,162.628595 | -1,065.901848 |
gdb_180 | CCC(=NO)C | 6.7828 | 2.18539 | 1.85356 | 0.6759 | 56.46 | -0.239 | 0.0173 | 0.2562 | 699.8479 | 0.129195 | -287.662612 | -287.654946 | -287.654001 | -287.694375 | 26.442 | -1,333.222564 | -1,341.742881 | -1,350.04106 | -1,237.657964 |
gdb_181 | C1CC(=NO)C1 | 9.1832 | 2.53155 | 2.06117 | 0.8763 | 53.48 | -0.2405 | 0.0074 | 0.2479 | 599.0421 | 0.107557 | -286.438084 | -286.4319 | -286.430956 | -286.468514 | 21.872 | -1,192.671843 | -1,200.345023 | -1,207.457838 | -1,109.641735 |
gdb_182 | C1C(=NO)CN1 | 9.72664 | 2.54748 | 2.08411 | 1.2383 | 49.95 | -0.23 | 0.0026 | 0.2326 | 576.9778 | 0.096619 | -302.472397 | -302.466506 | -302.465561 | -302.501719 | 20.934 | -1,065.599388 | -1,072.567248 | -1,079.086439 | -988.251374 |
gdb_183 | C1C(=NO)CO1 | 10.19354 | 2.53906 | 2.08688 | 1.1556 | 46.34 | -0.2498 | -0.0046 | 0.2452 | 562.026 | 0.084017 | -322.351046 | -322.345309 | -322.344365 | -322.380266 | 19.932 | -1,001.721482 | -1,007.897426 | -1,013.824248 | -931.047026 |
gdb_184 | C(F)(F)(F)F | 5.71326 | 5.71279 | 5.71267 | 0.0003 | 15.93 | -0.4286 | 0.1935 | 0.6221 | 279.3208 | 0.017147 | -437.484875 | -437.480956 | -437.480011 | -437.512059 | 12.639 | -478.904201 | -480.888385 | -483.257231 | -449.651614 |
gdb_185 | N=C1NC=CO1 | 9.03286 | 3.98056 | 2.76298 | 3.2823 | 44.74 | -0.1947 | 0.0288 | 0.2235 | 443.1895 | 0.074595 | -301.367422 | -301.362374 | -301.36143 | -301.395667 | 18.338 | -1,000.069251 | -1,005.788995 | -1,011.122822 | -935.416371 |
gdb_186 | N=C1OC=CO1 | 9.19863 | 4.12641 | 2.84857 | 3.6351 | 40.77 | -0.2262 | 0.0118 | 0.238 | 424.2581 | 0.062567 | -321.236907 | -321.232405 | -321.231461 | -321.264644 | 16.38 | -930.440852 | -935.614664 | -940.355494 | -872.206762 |
gdb_187 | c1c[nH]c(=O)[nH]1 | 9.01341 | 3.89637 | 2.72039 | 3.6997 | 43.39 | -0.1951 | 0.0406 | 0.2357 | 444.2644 | 0.075511 | -301.405558 | -301.400597 | -301.399653 | -301.433583 | 18.314 | -1,023.999934 | -1,029.774272 | -1,035.108098 | -959.209002 |
gdb_188 | c1coc(=O)[nH]1 | 9.20111 | 4.03528 | 2.80507 | 4.6537 | 39.72 | -0.2215 | 0.0207 | 0.2422 | 425.4583 | 0.063077 | -321.276274 | -321.271636 | -321.270692 | -321.3041 | 16.761 | -955.143999 | -960.23247 | -964.9733 | -896.965757 |
gdb_189 | c1coc(=O)o1 | 9.39188 | 4.18355 | 2.8943 | 4.4195 | 36.02 | -0.253 | 0.0027 | 0.2556 | 406.9334 | 0.050756 | -341.145624 | -341.141349 | -341.140405 | -341.173218 | 15.099 | -885.430887 | -889.85859 | -894.006425 | -833.844627 |
gdb_190 | Cc1ccc[nH]1 | 8.61149 | 3.43237 | 2.49228 | 1.9162 | 55.77 | -0.1934 | 0.0496 | 0.243 | 523.1127 | 0.109918 | -249.397368 | -249.391707 | -249.390763 | -249.42627 | 20.832 | -1,303.79804 | -1,311.800034 | -1,318.912849 | -1,220.065121 |
gdb_191 | Cc1ccco1 | 8.84271 | 3.54533 | 2.57115 | 0.5222 | 51.86 | -0.2124 | 0.0239 | 0.2363 | 501.9826 | 0.097415 | -269.267574 | -269.262222 | -269.261277 | -269.2962 | 19.38 | -1,234.622075 | -1,241.929417 | -1,248.448608 | -1,157.453528 |
gdb_192 | Cc1cnco1 | 9.35773 | 3.58145 | 2.6326 | 2.0636 | 47.63 | -0.2364 | 0.0066 | 0.243 | 481.0455 | 0.086244 | -285.328258 | -285.323118 | -285.322174 | -285.356714 | 18.024 | -1,124.09766 | -1,130.648854 | -1,136.575676 | -1,053.19981 |
gdb_193 | Cc1ncco1 | 9.16324 | 3.7188 | 2.68951 | 1.3368 | 47.52 | -0.2371 | 0.0082 | 0.2453 | 474.9666 | 0.086046 | -285.330157 | -285.32495 | -285.324006 | -285.358812 | 18.156 | -1,125.289299 | -1,131.79845 | -1,137.725273 | -1,054.516324 |
gdb_194 | c1cc([nH]c1)N | 8.80085 | 3.53327 | 2.54719 | 1.5102 | 51.62 | -0.185 | 0.0556 | 0.2406 | 495.5949 | 0.099063 | -265.441614 | -265.436072 | -265.435128 | -265.470365 | 20.507 | -1,182.958631 | -1,190.14612 | -1,196.665938 | -1,105.508333 |
gdb_195 | c1cc(oc1)N | 9.03471 | 3.7 | 2.63327 | 1.5774 | 48.3 | -0.1844 | 0.0397 | 0.2241 | 472.7151 | 0.086472 | -285.313612 | -285.308395 | -285.307451 | -285.341898 | 19.374 | -1,114.907163 | -1,121.410039 | -1,127.336861 | -1,043.902637 |
gdb_196 | c1c(ocn1)N | 9.58198 | 3.73874 | 2.69846 | 2.9659 | 44.3 | -0.2049 | 0.0202 | 0.2251 | 451.8468 | 0.075243 | -301.373496 | -301.368495 | -301.36755 | -301.401649 | 18 | -1,003.880741 | -1,009.629978 | -1,014.963177 | -939.17013 |
gdb_197 | c1coc(n1)N | 9.35884 | 3.9125 | 2.76625 | 1.8589 | 43.86 | -0.2088 | 0.0284 | 0.2373 | 444.8744 | 0.075481 | -301.381127 | -301.376265 | -301.375321 | -301.409022 | 17.958 | -1,008.669262 | -1,014.505723 | -1,019.839549 | -943.796754 |
gdb_198 | c1cc([nH]c1)O | 8.91138 | 3.62931 | 2.57898 | 0.9982 | 47.38 | -0.1814 | 0.0635 | 0.2449 | 474.5019 | 0.0864 | -285.320198 | -285.314886 | -285.313942 | -285.348469 | 19.901 | -1,119.039937 | -1,125.4832 | -1,131.410022 | -1,048.025999 |
gdb_199 | c1c([nH]cn1)O | 9.43187 | 3.67479 | 2.64447 | 2.938 | 43.45 | -0.2022 | 0.0448 | 0.247 | 453.0651 | 0.075256 | -301.377995 | -301.372972 | -301.372028 | -301.40609 | 18.316 | -1,006.703904 | -1,012.439336 | -1,017.773162 | -941.956897 |
gdb_200 | c1cnc([nH]1)O | 9.27499 | 3.84435 | 2.71784 | 2.18 | 43.23 | -0.2051 | 0.0505 | 0.2555 | 445.8144 | 0.075677 | -301.389192 | -301.38437 | -301.383426 | -301.417032 | 18.016 | -1,013.730122 | -1,019.591683 | -1,024.92551 | -948.823101 |
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