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_43367 | O=C1C=CCC11CCO1 | 2.8536 | 1.6543 | 1.25211 | 3.511 | 74.12 | -0.2257 | -0.0545 | 0.1711 | 1,016.6681 | 0.136647 | -421.83954 | -421.831852 | -421.830908 | -421.872519 | 28.801 | -1,744.973262 | -1,755.258762 | -1,764.741678 | -1,629.527921 |
gdb_91545 | CC1OC2CC12N1CC1 | 3.03366 | 1.31621 | 1.10165 | 2.2182 | 79.22 | -0.2275 | 0.0828 | 0.3104 | 1,174.2344 | 0.169912 | -403.068111 | -403.059582 | -403.058638 | -403.101597 | 32.878 | -1,875.790063 | -1,888.213487 | -1,899.475391 | -1,740.554344 |
gdb_89368 | CC1CC2(C)CC1C=C2 | 2.81213 | 1.50102 | 1.34487 | 0.1921 | 89.23 | -0.2315 | 0.0229 | 0.2544 | 1,109.12 | 0.207698 | -351.17827 | -351.170039 | -351.169095 | -351.210194 | 34.313 | -2,229.853232 | -2,245.130566 | -2,258.171458 | -2,074.145031 |
gdb_89240 | CN1CC2(C)C3OC2C13 | 3.04818 | 1.6028 | 1.24726 | 1.8991 | 78.7 | -0.2091 | 0.0748 | 0.2839 | 1,063.3686 | 0.171021 | -403.077632 | -403.069744 | -403.068799 | -403.109541 | 31.667 | -1,881.764577 | -1,894.590233 | -1,905.85151 | -1,745.539275 |
gdb_123644 | C1C2NC2C2=CN=NN12 | 4.19052 | 1.61596 | 1.2698 | 6.109 | 70.46 | -0.2459 | -0.001 | 0.2449 | 936.4821 | 0.117315 | -412.959995 | -412.953944 | -412.952999 | -412.990432 | 24.184 | -1,499.152259 | -1,508.686631 | -1,516.982927 | -1,394.762372 |
gdb_27887 | Cc1cc(cc(n1)O)O | 1.95773 | 1.78034 | 0.93781 | 0.8258 | 75.94 | -0.2284 | -0.0044 | 0.2241 | 1,192.7883 | 0.125257 | -437.972151 | -437.964117 | -437.963173 | -438.00477 | 30.805 | -1,679.583687 | -1,688.762888 | -1,697.652808 | -1,570.289817 |
gdb_124798 | CC(O)C1=NNC=C1N | 2.52479 | 1.49743 | 0.9904 | 2.7246 | 74.8 | -0.1916 | 0.0257 | 0.2173 | 1,181.8246 | 0.14909 | -435.282772 | -435.273819 | -435.272875 | -435.316183 | 34.106 | -1,713.28343 | -1,723.662429 | -1,733.738341 | -1,590.755395 |
gdb_47046 | O=C1CCC2CCC2N1 | 3.35827 | 1.32321 | 1.04886 | 3.9115 | 79.18 | -0.2338 | 0.0377 | 0.2715 | 1,164.6234 | 0.174523 | -403.192561 | -403.184869 | -403.183925 | -403.22488 | 30.623 | -1,953.883558 | -1,966.832207 | -1,978.094111 | -1,817.915536 |
gdb_26657 | Cc1c(oc(c1N)N)C | 2.22847 | 1.59501 | 0.94671 | 0.9564 | 81.2 | -0.1779 | 0.0377 | 0.2156 | 1,248.9257 | 0.158829 | -419.24436 | -419.234378 | -419.233434 | -419.278781 | 36.5 | -1,837.783726 | -1,848.406198 | -1,859.075106 | -1,709.512101 |
gdb_110853 | CC1CC2C(CO)C12O | 2.17195 | 1.24696 | 1.09111 | 0.935 | 78.52 | -0.2415 | 0.0747 | 0.3162 | 1,254.2565 | 0.181209 | -424.185737 | -424.176007 | -424.175062 | -424.220031 | 36.67 | -1,961.529756 | -1,974.088093 | -1,985.942366 | -1,820.167666 |
gdb_27698 | Cc1[nH]c(c(n1)N)C#C | 2.98221 | 1.28161 | 0.90223 | 2.0793 | 86.06 | -0.1795 | 0.0047 | 0.1843 | 1,251.7632 | 0.124039 | -396.95348 | -396.944217 | -396.943273 | -396.988587 | 33.781 | -1,643.668209 | -1,652.076202 | -1,660.966122 | -1,535.831415 |
gdb_98673 | CC1CN(C1)C(=O)OC | 4.06982 | 0.89425 | 0.79506 | 2.7105 | 78.02 | -0.2361 | 0.0554 | 0.2915 | 1,505.0887 | 0.170165 | -440.314895 | -440.304959 | -440.304015 | -440.350795 | 34.364 | -1,893.973392 | -1,905.513282 | -1,916.775186 | -1,759.996455 |
gdb_112525 | COC1CC(C#C)C1C | 3.50806 | 0.96795 | 0.86376 | 1.3071 | 85.8 | -0.2465 | 0.0502 | 0.2968 | 1,415.5436 | 0.180139 | -387.039808 | -387.029772 | -387.028828 | -387.074791 | 36.988 | -2,006.633847 | -2,019.000795 | -2,030.855695 | -1,865.960135 |
gdb_92331 | CC1CCC2CC(O)C12 | 1.97157 | 1.87246 | 1.21751 | 1.5454 | 83.98 | -0.2471 | 0.0576 | 0.3047 | 1,136.7963 | 0.207478 | -388.296631 | -388.287905 | -388.286961 | -388.329789 | 34.826 | -2,167.449971 | -2,182.416061 | -2,195.456953 | -2,012.260093 |
gdb_47527 | O=C1NCCN2CC1C2 | 2.63641 | 1.75277 | 1.28228 | 2.8542 | 75.11 | -0.2118 | 0.019 | 0.2308 | 1,014.2395 | 0.163594 | -419.208069 | -419.200799 | -419.199855 | -419.239624 | 29.271 | -1,815.010797 | -1,827.335073 | -1,838.003981 | -1,684.940731 |
gdb_59571 | CC(O)C1CC2OC2C1 | 2.91245 | 1.24842 | 1.08833 | 1.1388 | 77.44 | -0.2511 | 0.0777 | 0.3288 | 1,203.6593 | 0.182632 | -424.223112 | -424.214267 | -424.213323 | -424.256696 | 34.155 | -1,984.982904 | -1,998.096588 | -2,009.951488 | -1,843.175283 |
gdb_68965 | CC12CC1(N=CN2)C#N | 2.60563 | 1.68634 | 1.26701 | 6.1164 | 74.16 | -0.2474 | 0.0005 | 0.2479 | 1,004.3072 | 0.124998 | -396.943853 | -396.93586 | -396.934916 | -396.976092 | 30.466 | -1,637.62718 | -1,646.83211 | -1,655.72203 | -1,527.99069 |
gdb_7433 | CC(C)C(=O)C(C)C | 3.02745 | 1.2658 | 1.22589 | 2.4684 | 78.32 | -0.2347 | -0.0083 | 0.2264 | 1,189.0066 | 0.197241 | -350.242277 | -350.231787 | -350.230843 | -350.278018 | 37.32 | -2,037.190398 | -2,050.160382 | -2,062.608905 | -1,892.748494 |
gdb_60758 | CC(C=O)C(=N)NC=O | 2.62723 | 1.16771 | 0.84146 | 3.3158 | 71.99 | -0.2556 | -0.0563 | 0.1994 | 1,326.3867 | 0.134366 | -455.19005 | -455.180566 | -455.179622 | -455.22502 | 33.149 | -1,667.370479 | -1,676.527718 | -1,686.010634 | -1,552.558295 |
gdb_58135 | CC(C)C(O)(C=O)C#N | 1.8101 | 1.45202 | 1.33985 | 4.4177 | 72.25 | -0.2757 | -0.0513 | 0.2244 | 1,130.2641 | 0.143283 | -439.102141 | -439.091682 | -439.090738 | -439.13742 | 37.042 | -1,760.810962 | -1,770.24556 | -1,780.321472 | -1,639.815304 |
gdb_47891 | C1CCC=CC(=O)CC1 | 2.31611 | 1.49596 | 1.06059 | 3.0526 | 83.97 | -0.2366 | -0.0269 | 0.2097 | 1,195.6839 | 0.184116 | -387.11689 | -387.108299 | -387.107355 | -387.150503 | 33.125 | -2,055.003496 | -2,068.277194 | -2,080.132094 | -1,913.470096 |
gdb_31471 | COc1nc(co1)C#N | 6.92461 | 0.91961 | 0.81602 | 6.6239 | 68.03 | -0.2496 | -0.0379 | 0.2117 | 1,306.4185 | 0.089683 | -452.778262 | -452.770398 | -452.769453 | -452.811323 | 27.37 | -1,409.655043 | -1,416.274635 | -1,423.38494 | -1,320.386868 |
gdb_13055 | O=CCC1OCC1=O | 4.74095 | 1.16943 | 0.984 | 2.4636 | 60.01 | -0.2549 | -0.0465 | 0.2084 | 1,108.3018 | 0.104354 | -419.673494 | -419.665559 | -419.664615 | -419.707354 | 26.743 | -1,408.292721 | -1,415.756313 | -1,423.460868 | -1,315.642272 |
gdb_59045 | CC(O)C1=CCCC1O | 2.55156 | 1.26763 | 1.04827 | 3.2791 | 81.2 | -0.2404 | 0.0141 | 0.2545 | 1,251.391 | 0.182251 | -424.241028 | -424.231507 | -424.230563 | -424.275317 | 36.052 | -1,996.225356 | -2,008.914843 | -2,020.769743 | -1,854.860128 |
gdb_104741 | CCC1(CC)CC1C#N | 2.02089 | 1.18414 | 0.99697 | 4.3706 | 87.21 | -0.2791 | 0.0329 | 0.312 | 1,360.1706 | 0.19313 | -367.231612 | -367.221386 | -367.220442 | -367.266952 | 37.636 | -2,114.721645 | -2,127.857919 | -2,140.305815 | -1,967.534389 |
gdb_109600 | CC1C(CO)C1(C)C#N | 1.87793 | 1.29627 | 0.99425 | 4.1159 | 80.45 | -0.276 | 0.0308 | 0.3068 | 1,304.1018 | 0.16909 | -403.151028 | -403.140625 | -403.139681 | -403.186423 | 37.283 | -1,927.821227 | -1,939.068698 | -1,950.330602 | -1,793.783422 |
gdb_130249 | NC1=NOC(=O)C(=N)O1 | 3.15427 | 1.54037 | 1.03842 | 6.3782 | 61.09 | -0.2582 | -0.0706 | 0.1876 | 1,034.9099 | 0.077113 | -505.932637 | -505.925046 | -505.924101 | -505.965325 | 27.698 | -1,221.246721 | -1,227.147815 | -1,233.665124 | -1,137.865835 |
gdb_128872 | c1nc(no1)C#CC#N | 10.0875 | 0.68743 | 0.64357 | 4.6417 | 75.62 | -0.2974 | -0.097 | 0.2004 | 1,542.9372 | 0.055274 | -430.442569 | -430.435601 | -430.434657 | -430.474941 | 23.953 | -1,187.418965 | -1,191.935148 | -1,197.267092 | -1,117.722796 |
gdb_45473 | O=C1NC2COC2C=C1 | 3.52559 | 1.42919 | 1.14564 | 2.7978 | 70.66 | -0.2508 | -0.0441 | 0.2067 | 1,036.772 | 0.126908 | -437.905671 | -437.898507 | -437.897563 | -437.937653 | 27.468 | -1,637.866888 | -1,647.592023 | -1,656.481943 | -1,528.173295 |
gdb_103816 | C[NH2+]C1(C)CC1C([O-])=O | 2.37606 | 1.31316 | 1.04895 | 6.3774 | 76.08 | -0.2447 | 0.0255 | 0.2702 | 1,226.832 | 0.170518 | -440.309183 | -440.299824 | -440.298879 | -440.343147 | 35.138 | -1,890.38906 | -1,902.291023 | -1,913.5523 | -1,755.197266 |
gdb_11613 | CC(O)C#CC1CC1 | 5.54123 | 0.81581 | 0.75931 | 1.9015 | 79.36 | -0.2376 | 0.0374 | 0.275 | 1,528.5139 | 0.152241 | -347.762947 | -347.753756 | -347.752812 | -347.797985 | 32.717 | -1,737.091749 | -1,747.322656 | -1,757.399195 | -1,618.95063 |
gdb_64317 | CC1(CCC=CCO1)C | 2.41858 | 1.49568 | 1.186 | 1.1743 | 87.06 | -0.2355 | 0.028 | 0.2636 | 1,178.4392 | 0.205858 | -388.300553 | -388.291378 | -388.290434 | -388.333665 | 36.512 | -2,169.911062 | -2,184.5954 | -2,197.636292 | -2,014.692318 |
gdb_123835 | c1c2c(on1)C=CCC2 | 3.64328 | 1.56391 | 1.12335 | 3.8327 | 78.36 | -0.2194 | -0.0404 | 0.179 | 1,031.7785 | 0.127624 | -400.765479 | -400.758876 | -400.757932 | -400.796449 | 26.238 | -1,686.571 | -1,696.648794 | -1,705.538714 | -1,576.498391 |
gdb_103336 | CCC1(C)C2OC1C2O | 2.84006 | 1.32333 | 1.07397 | 1.6047 | 78.94 | -0.2411 | 0.0599 | 0.301 | 1,204.9534 | 0.18043 | -424.150248 | -424.140784 | -424.13984 | -424.184403 | 36.021 | -1,939.260089 | -1,951.985344 | -1,963.840244 | -1,797.810775 |
gdb_13893 | CC(C)C1C(C)C1C | 2.54273 | 1.58709 | 1.18639 | 0.1405 | 85.27 | -0.2569 | 0.0766 | 0.3335 | 1,169.9625 | 0.221631 | -314.271967 | -314.261684 | -314.260739 | -314.306613 | 38.011 | -2,192.154373 | -2,207.031984 | -2,220.665872 | -2,033.910409 |
gdb_30265 | CC1CN2C=CN=C2O1 | 4.57354 | 1.32763 | 1.07479 | 4.974 | 73.82 | -0.2003 | 0.0425 | 0.2428 | 1,105.369 | 0.138834 | -418.048048 | -418.040696 | -418.039752 | -418.080089 | 28.096 | -1,714.938799 | -1,725.434514 | -1,734.91743 | -1,598.544665 |
gdb_21775 | c1c(=O)[nH]c(=O)[nH]n1 | 3.95612 | 2.05161 | 1.351 | 1.5987 | 55.13 | -0.2755 | -0.0736 | 0.2019 | 802.2765 | 0.074976 | -430.783131 | -430.777064 | -430.776119 | -430.813533 | 22.447 | -1,167.954264 | -1,173.923129 | -1,179.848069 | -1,092.522034 |
gdb_119948 | CC1C(CCO)C1C=O | 1.93041 | 1.04365 | 0.79328 | 2.6823 | 80.72 | -0.2426 | -0.0181 | 0.2245 | 1,516.4566 | 0.180319 | -424.218964 | -424.208535 | -424.207591 | -424.255171 | 37.021 | -1,982.379997 | -1,994.499706 | -2,006.354606 | -1,842.218332 |
gdb_96941 | CN=C1OC2C(C)OC12 | 3.38563 | 1.18636 | 1.09774 | 2.4904 | 75.32 | -0.2494 | 0.0092 | 0.2585 | 1,191.7485 | 0.146609 | -439.053387 | -439.044751 | -439.043807 | -439.087116 | 31.375 | -1,730.217388 | -1,740.795935 | -1,750.871847 | -1,608.249091 |
gdb_5528 | CCc1c(cc[nH]1)O | 3.09043 | 1.81683 | 1.23574 | 1.4154 | 71.73 | -0.1785 | 0.0489 | 0.2274 | 993.1579 | 0.142457 | -363.900196 | -363.891764 | -363.89082 | -363.933439 | 30.778 | -1,674.612561 | -1,684.430566 | -1,693.91411 | -1,561.722436 |
gdb_88428 | CC1CC1C1(C)CC1C | 2.34306 | 1.14661 | 1.09204 | 0.1349 | 92.93 | -0.2404 | 0.0896 | 0.33 | 1,353.8832 | 0.227792 | -352.336503 | -352.3262 | -352.325256 | -352.371502 | 39.774 | -2,328.803243 | -2,344.557484 | -2,358.784368 | -2,161.653671 |
gdb_6639 | CC(=O)CC#CC#C | 6.63864 | 0.81518 | 0.7501 | 1.9866 | 79.96 | -0.2419 | -0.0285 | 0.2134 | 1,425.8212 | 0.103176 | -345.371989 | -345.363026 | -345.362082 | -345.406738 | 30.961 | -1,492.447325 | -1,499.267093 | -1,506.971649 | -1,400.866779 |
gdb_65378 | CC1(CN1C1CC1)C=O | 3.24722 | 0.97294 | 0.95187 | 3.0229 | 81.98 | -0.2395 | -0.0214 | 0.2181 | 1,352.1766 | 0.168425 | -403.116289 | -403.106807 | -403.105863 | -403.151099 | 34.854 | -1,906.022192 | -1,917.847599 | -1,929.109503 | -1,771.617294 |
gdb_126447 | CCC1=NNN=CC1=N | 2.65917 | 1.50457 | 0.97222 | 1.7968 | 81.1 | -0.2203 | -0.0401 | 0.1802 | 1,183.9797 | 0.137635 | -414.178951 | -414.170679 | -414.169735 | -414.212246 | 30.719 | -1,636.2065 | -1,646.124279 | -1,655.607195 | -1,520.239071 |
gdb_53992 | NC(=N)C(O)(C=O)C#N | 1.83599 | 1.60247 | 1.28114 | 4.9265 | 64.46 | -0.2639 | -0.0651 | 0.1989 | 1,055.4306 | 0.09874 | -470.019619 | -470.010415 | -470.009471 | -470.054032 | 32.979 | -1,412.161941 | -1,418.828597 | -1,426.532525 | -1,316.74857 |
gdb_58462 | CC(O)C1(C)CC(C)O1 | 2.39437 | 1.36419 | 1.0786 | 1.5431 | 81.62 | -0.2497 | 0.0795 | 0.3293 | 1,258.1665 | 0.203528 | -425.42949 | -425.419319 | -425.418375 | -425.464037 | 39.021 | -2,114.144337 | -2,128.203049 | -2,141.243941 | -1,959.570045 |
gdb_39674 | C1OCC1C1CCC=C1 | 4.36791 | 0.95287 | 0.82028 | 2.011 | 83.73 | -0.2415 | 0.0214 | 0.2628 | 1,415.2106 | 0.184214 | -387.078141 | -387.069724 | -387.06878 | -387.11238 | 31.288 | -2,030.68815 | -2,044.071034 | -2,055.925934 | -1,889.547571 |
gdb_64250 | CC1(CCC2(C1)CC2)C | 2.95457 | 1.14974 | 1.11176 | 0.1563 | 92.13 | -0.2582 | 0.0776 | 0.3358 | 1,298.6594 | 0.229205 | -352.369747 | -352.360256 | -352.359312 | -352.403804 | 37.953 | -2,349.664152 | -2,365.927931 | -2,380.154815 | -2,181.923467 |
gdb_63545 | CC1(O)CC11CC2OC12 | 2.97385 | 1.34588 | 1.22509 | 2.8363 | 75.93 | -0.2416 | 0.0732 | 0.3148 | 1,104.2844 | 0.157081 | -422.964989 | -422.956395 | -422.95545 | -422.997793 | 33.556 | -1,823.351019 | -1,834.845101 | -1,845.513382 | -1,694.424902 |
gdb_80104 | CC1C2N=COC12C#C | 2.77822 | 1.5339 | 1.27236 | 1.2824 | 76.16 | -0.2428 | 0.0021 | 0.245 | 1,029.5223 | 0.12353 | -400.709915 | -400.701858 | -400.700914 | -400.742386 | 30.56 | -1,651.704089 | -1,660.869486 | -1,669.759406 | -1,542.573372 |
gdb_107989 | CCC12OC3C1COC23 | 2.97611 | 1.47699 | 1.30029 | 1.3454 | 74.36 | -0.2324 | 0.0769 | 0.3093 | 1,061.47 | 0.159387 | -422.966519 | -422.958779 | -422.957835 | -422.998885 | 30.277 | -1,824.311108 | -1,836.341083 | -1,847.009991 | -1,695.110142 |
gdb_6331 | CC(=O)NC(=NC)N | 5.28624 | 1.13129 | 0.9445 | 0.8311 | 70.67 | -0.2199 | -0.0011 | 0.2188 | 1,225.3978 | 0.141159 | -397.234171 | -397.224793 | -397.223849 | -397.268999 | 32.686 | -1,586.633916 | -1,595.857043 | -1,605.340587 | -1,474.12218 |
gdb_9909 | CCCCC1(CC1)C | 4.42444 | 0.86601 | 0.82125 | 0.121 | 85.98 | -0.261 | 0.0853 | 0.3464 | 1,545.8305 | 0.22244 | -314.273441 | -314.263527 | -314.262583 | -314.308312 | 36.824 | -2,193.079322 | -2,208.188483 | -2,221.822999 | -2,034.976546 |
gdb_133190 | Cc1c(=O)[nH]nc(n1)F | 3.11043 | 1.44045 | 0.99045 | 0.4818 | 64.17 | -0.2531 | -0.0872 | 0.1659 | 1,076.3292 | 0.089157 | -494.069316 | -494.061864 | -494.060919 | -494.101556 | 27.309 | -1,346.787426 | -1,353.664925 | -1,360.775229 | -1,256.783183 |
gdb_125356 | Cc1cnnn1CC=O | 3.12607 | 1.1953 | 0.93782 | 3.091 | 71.64 | -0.2577 | -0.0514 | 0.2062 | 1,211.1795 | 0.123527 | -434.075484 | -434.066837 | -434.065893 | -434.110223 | 29.829 | -1,583.550964 | -1,592.344876 | -1,601.234796 | -1,475.227223 |
gdb_55620 | NC(=[NH2+])N[C-](C#N)C#N | 2.16585 | 1.19761 | 0.90656 | 12.6543 | 74.9 | -0.1827 | -0.0271 | 0.1557 | 1,271.0404 | 0.100566 | -429.054052 | -429.044454 | -429.04351 | -429.089318 | 33.774 | -1,409.569702 | -1,415.989119 | -1,423.693047 | -1,314.587429 |
gdb_1311 | CC1(O)COC1=O | 3.65301 | 2.62796 | 2.2389 | 3.314 | 49.68 | -0.2625 | 0.0008 | 0.2634 | 648.3864 | 0.100436 | -381.612501 | -381.605481 | -381.604536 | -381.643329 | 24.923 | -1,273.867115 | -1,281.015698 | -1,288.127257 | -1,188.441178 |
gdb_126715 | CCn1cc(nn1)C=O | 5.47751 | 0.87209 | 0.80617 | 7.2395 | 75.63 | -0.2527 | -0.0492 | 0.2035 | 1,410.1762 | 0.124327 | -434.079121 | -434.070687 | -434.069743 | -434.113356 | 29.489 | -1,585.833215 | -1,594.760785 | -1,603.650705 | -1,477.193209 |
gdb_24933 | c1c[nH]c2c1CC(=O)C2 | 4.62138 | 1.25767 | 1.00083 | 3.5786 | 75.99 | -0.2043 | -0.0153 | 0.189 | 1,117.2781 | 0.12688 | -400.813411 | -400.806344 | -400.8054 | -400.845081 | 27.825 | -1,716.648761 | -1,726.435391 | -1,735.325311 | -1,607.015408 |
gdb_82335 | CC1C2CC2CC1C#C | 2.19476 | 1.64461 | 1.30594 | 0.7497 | 86.75 | -0.2556 | 0.0513 | 0.3069 | 1,100.6599 | 0.183068 | -349.926648 | -349.918023 | -349.917079 | -349.95938 | 34.394 | -2,072.300782 | -2,085.553772 | -2,097.408672 | -1,930.47057 |
gdb_499 | C#CCOC=O | 10.361 | 1.92543 | 1.71402 | 3.7921 | 45.77 | -0.2819 | -0.0051 | 0.2768 | 660.5683 | 0.070779 | -305.145002 | -305.13858 | -305.137636 | -305.175765 | 20.964 | -1,021.373809 | -1,026.231984 | -1,031.56581 | -958.661187 |
gdb_3964 | c1c[nH]ccc1=NO | 5.1426 | 1.57018 | 1.2029 | 4.0801 | 72.24 | -0.1707 | 0.0003 | 0.1711 | 930.9477 | 0.109378 | -378.713196 | -378.706283 | -378.705338 | -378.744036 | 26.577 | -1,409.006826 | -1,417.111732 | -1,424.81566 | -1,314.357134 |
gdb_81432 | CC1C2CC1C1(O)CC21 | 3.21598 | 1.40743 | 1.30755 | 1.2609 | 81.66 | -0.2417 | 0.0843 | 0.326 | 1,082.1755 | 0.183893 | -387.045808 | -387.037953 | -387.037009 | -387.077402 | 32.863 | -2,010.398901 | -2,024.134446 | -2,035.989346 | -1,867.598561 |
gdb_120500 | CCCC1CC(C)C=C1 | 4.39904 | 0.70759 | 0.65883 | 0.1831 | 96.02 | -0.234 | 0.0272 | 0.2612 | 1,855.1007 | 0.229064 | -352.383063 | -352.372918 | -352.371974 | -352.41861 | 38.103 | -2,358.020062 | -2,373.87345 | -2,388.100334 | -2,191.214365 |
gdb_95623 | CC1C(O)CNCC1=O | 2.07923 | 1.77529 | 1.16845 | 3.8779 | 74.82 | -0.2349 | -0.0183 | 0.2166 | 1,111.7334 | 0.172029 | -440.307721 | -440.298987 | -440.298043 | -440.340976 | 33.628 | -1,889.471642 | -1,901.765798 | -1,913.027702 | -1,753.834944 |
gdb_115835 | OCC1CCC2(CO2)C1 | 4.27875 | 0.89558 | 0.81236 | 1.6813 | 78.68 | -0.2545 | 0.0732 | 0.3277 | 1,444.1675 | 0.182617 | -424.216509 | -424.207522 | -424.206578 | -424.251022 | 34.004 | -1,980.839463 | -1,993.864039 | -2,005.718939 | -1,839.614797 |
gdb_121821 | CCCCC(C)(O)C=O | 3.06879 | 0.71442 | 0.67415 | 2.9608 | 83.23 | -0.2484 | -0.0228 | 0.2256 | 1,804.7612 | 0.201192 | -425.446034 | -425.434345 | -425.4334 | -425.483838 | 41.108 | -2,124.525846 | -2,137.631999 | -2,150.672263 | -1,971.995351 |
gdb_1958 | CC1CN(C1)C=O | 7.31115 | 1.54713 | 1.40089 | 4.3386 | 63.33 | -0.2386 | 0.0278 | 0.2664 | 879.5528 | 0.136847 | -325.790782 | -325.783318 | -325.782374 | -325.823431 | 25.699 | -1,509.802342 | -1,519.338596 | -1,528.229771 | -1,405.666596 |
gdb_115222 | COC1CCC(=O)CO1 | 3.98854 | 1.02006 | 0.85444 | 2.7454 | 72.67 | -0.2352 | -0.0239 | 0.2113 | 1,342.7252 | 0.158623 | -460.179779 | -460.170916 | -460.169972 | -460.213724 | 32.454 | -1,821.457824 | -1,832.782479 | -1,843.451387 | -1,692.991672 |
gdb_42864 | O=C1C2CC1N=COC2 | 2.41834 | 1.80957 | 1.5944 | 3.3812 | 70.05 | -0.2369 | -0.0291 | 0.2078 | 915.591 | 0.126046 | -437.88824 | -437.881037 | -437.880093 | -437.920179 | 27.315 | -1,626.928779 | -1,636.629441 | -1,645.519361 | -1,517.208203 |
gdb_123326 | C#CC1CC2=CN=NN12 | 4.14648 | 1.2796 | 1.06489 | 5.0472 | 74.87 | -0.256 | -0.0011 | 0.2548 | 1,077.9503 | 0.101866 | -395.648702 | -395.641539 | -395.640594 | -395.680722 | 26.76 | -1,452.759891 | -1,460.708548 | -1,468.411848 | -1,356.356938 |
gdb_43523 | N=C1OC(=O)NC1C#C | 2.61814 | 1.48758 | 1.05794 | 2.9048 | 65.74 | -0.2838 | -0.0135 | 0.2703 | 1,075.1406 | 0.089255 | -452.763164 | -452.755389 | -452.754444 | -452.796021 | 28.524 | -1,400.180912 | -1,406.856353 | -1,413.966657 | -1,310.784725 |
gdb_89564 | CC1CC2(C1)CC=CC2 | 4.1483 | 1.01188 | 0.96447 | 0.1499 | 90.55 | -0.2335 | 0.0305 | 0.264 | 1,353.0185 | 0.206708 | -351.164949 | -351.15631 | -351.155366 | -351.198258 | 34.354 | -2,221.494184 | -2,236.515495 | -2,249.556387 | -2,066.655083 |
gdb_43605 | N=C1CC(O1)(C#C)C#N | 2.4104 | 1.44939 | 1.05325 | 3.2548 | 71.6 | -0.2937 | -0.0392 | 0.2545 | 1,105.9917 | 0.087257 | -415.568959 | -415.560801 | -415.559857 | -415.602001 | 29.854 | -1,414.991379 | -1,421.427112 | -1,428.538044 | -1,325.967305 |
gdb_115329 | CC1C(O)COC1CO | 2.14942 | 1.4145 | 1.14106 | 3.6163 | 74.03 | -0.2398 | 0.0587 | 0.2985 | 1,188.6661 | 0.182407 | -461.361126 | -461.351564 | -461.35062 | -461.395387 | 35.754 | -1,934.912079 | -1,947.57521 | -1,959.43011 | -1,793.273257 |
gdb_122801 | C(CCO)CC(=O)C=O | 4.53588 | 0.52995 | 0.48009 | 1.6095 | 73.71 | -0.2514 | -0.0946 | 0.1568 | 2,168.5719 | 0.155418 | -460.178092 | -460.167388 | -460.166444 | -460.21578 | 35.914 | -1,820.399216 | -1,830.568627 | -1,841.237535 | -1,694.28183 |
gdb_49258 | C1CC(=O)CC(=C1)C=O | 2.83707 | 1.21846 | 0.88918 | 4.2951 | 77.38 | -0.2459 | -0.0625 | 0.1834 | 1,258.3675 | 0.13579 | -421.880236 | -421.872048 | -421.871104 | -421.913635 | 30.177 | -1,770.510368 | -1,780.482114 | -1,789.96503 | -1,655.328581 |
gdb_52269 | N=C1OCC1CNC=O | 3.86113 | 0.89718 | 0.75703 | 3.0514 | 71.54 | -0.2515 | 0.0095 | 0.261 | 1,433.6052 | 0.136921 | -455.16756 | -455.158928 | -455.157984 | -455.202259 | 30.566 | -1,653.257802 | -1,662.949678 | -1,672.432594 | -1,538.275563 |
gdb_41086 | C1OC23C4CC2C(C4)C13 | 3.30625 | 1.87066 | 1.60632 | 1.5464 | 77.85 | -0.2256 | 0.0762 | 0.3017 | 897.1143 | 0.162628 | -385.797231 | -385.791162 | -385.790218 | -385.827182 | 26.912 | -1,854.757217 | -1,867.836387 | -1,878.505295 | -1,724.296841 |
gdb_63695 | CC1(C)CC2(C)OCC12 | 2.52931 | 1.48642 | 1.19683 | 1.6574 | 85.18 | -0.2358 | 0.0815 | 0.3173 | 1,174.607 | 0.204121 | -388.274311 | -388.264857 | -388.263912 | -388.30823 | 36.987 | -2,153.443971 | -2,167.953234 | -2,180.993498 | -1,998.731627 |
gdb_2325 | CN1CC1CC=O | 4.96427 | 1.73717 | 1.43338 | 2.3417 | 61.64 | -0.2324 | -0.0248 | 0.2076 | 854.0564 | 0.13482 | -325.7484 | -325.740616 | -325.739672 | -325.78113 | 27.013 | -1,483.207255 | -1,492.542707 | -1,501.433882 | -1,379.122337 |
gdb_53495 | CC#CCC(C)C(N)=O | 4.17111 | 0.65244 | 0.6352 | 3.5269 | 85 | -0.2369 | 0.0302 | 0.2671 | 1,837.5319 | 0.167869 | -403.170808 | -403.15921 | -403.158266 | -403.21058 | 38.952 | -1,940.233355 | -1,950.730953 | -1,961.992857 | -1,808.942157 |
gdb_127916 | CN=c1[nH]c(nn1C)O | 2.4485 | 1.45128 | 0.9218 | 2.4506 | 74.7 | -0.1782 | 0.0479 | 0.2261 | 1,237.8645 | 0.135203 | -451.335039 | -451.325262 | -451.324318 | -451.37094 | 33.568 | -1,597.477272 | -1,606.450023 | -1,615.932939 | -1,482.889108 |
gdb_80660 | CC1N2CC(C2)OC1=O | 2.55733 | 1.87842 | 1.34591 | 3.3943 | 71 | -0.2264 | 0.0034 | 0.2298 | 980.5724 | 0.149273 | -439.088211 | -439.080831 | -439.079887 | -439.119852 | 29.377 | -1,752.069761 | -1,763.436459 | -1,773.512371 | -1,628.791226 |
gdb_86213 | CC1OC(C)C(C)C=C1 | 2.32646 | 1.42358 | 1.08848 | 0.9462 | 88.16 | -0.2403 | 0.0233 | 0.2636 | 1,254.9671 | 0.205291 | -388.31368 | -388.304152 | -388.303207 | -388.347421 | 36.963 | -2,178.148372 | -2,192.6112 | -2,205.651464 | -2,023.324332 |
gdb_41972 | C1CC2OCCC3C1C23 | 2.38209 | 2.02321 | 1.57943 | 1.3203 | 79.58 | -0.2386 | 0.0715 | 0.31 | 959.1567 | 0.187529 | -387.093679 | -387.086831 | -387.085887 | -387.12456 | 29.122 | -2,040.438385 | -2,054.805831 | -2,066.660731 | -1,897.19063 |
gdb_53211 | CC#CC1NC(=N)C1O | 2.9026 | 0.97047 | 0.89698 | 4.1663 | 79.74 | -0.2412 | 0.0162 | 0.2574 | 1,386.0889 | 0.134595 | -417.968215 | -417.958502 | -417.957558 | -418.004308 | 34.062 | -1,664.842873 | -1,673.85704 | -1,683.339956 | -1,550.991405 |
gdb_113433 | CC1CC2(CC2CO)C1 | 2.68403 | 1.04184 | 0.8703 | 1.2115 | 87.14 | -0.2498 | 0.0741 | 0.3239 | 1,452.4579 | 0.204684 | -388.265523 | -388.255626 | -388.254682 | -388.300876 | 37.214 | -2,147.929422 | -2,162.160698 | -2,175.20159 | -1,994.116925 |
gdb_30836 | Cc1cc([nH]c1NC)C | 2.49748 | 1.24546 | 0.88668 | 1.1227 | 88.97 | -0.1765 | 0.0543 | 0.2308 | 1,387.2547 | 0.182258 | -383.310875 | -383.300553 | -383.299609 | -383.346453 | 37.099 | -2,015.85572 | -2,028.042572 | -2,039.897472 | -1,875.195185 |
gdb_110454 | COC1C2C3C(O)C1N23 | 2.78106 | 1.64717 | 1.27957 | 2.1158 | 70.46 | -0.2584 | 0.0536 | 0.312 | 1,020.7787 | 0.148595 | -439.012734 | -439.00499 | -439.004046 | -439.045156 | 29.842 | -1,704.707265 | -1,715.845549 | -1,725.921461 | -1,581.918814 |
gdb_26900 | c1cc(=O)oc(c1O)N | 3.12822 | 1.43401 | 0.98661 | 4.9408 | 72.03 | -0.1994 | -0.0395 | 0.1599 | 1,101.0104 | 0.100728 | -473.882808 | -473.874836 | -473.873892 | -473.915034 | 30.431 | -1,487.186917 | -1,494.627292 | -1,502.33122 | -1,390.761374 |
gdb_88176 | CN1CC11COCC1O | 2.3165 | 1.56897 | 1.19437 | 2.7851 | 75.1 | -0.2428 | 0.0776 | 0.3204 | 1,116.6584 | 0.171267 | -440.250984 | -440.242362 | -440.241418 | -440.284395 | 32.962 | -1,853.868664 | -1,866.233101 | -1,877.495005 | -1,718.329858 |
gdb_103829 | CC(O)C1NC1(C)CO | 2.4428 | 1.02733 | 0.92797 | 2.9755 | 79.08 | -0.2353 | 0.0626 | 0.2979 | 1,416.189 | 0.19148 | -441.457916 | -441.446834 | -441.445889 | -441.494271 | 39.949 | -1,983.377736 | -1,995.975607 | -2,008.422876 | -1,836.315355 |
gdb_124199 | CC#CCn1cnnc1 | 4.26311 | 0.78284 | 0.7683 | 6.2513 | 77.67 | -0.2483 | 0.0117 | 0.26 | 1,530.9072 | 0.124601 | -396.913307 | -396.904398 | -396.903454 | -396.950618 | 29.973 | -1,618.45929 | -1,627.089421 | -1,635.979341 | -1,512.005526 |
gdb_28453 | Cc1cnc(c(n1)O)C | 3.1269 | 1.39796 | 0.9777 | 1.412 | 80.76 | -0.2321 | -0.0357 | 0.1964 | 1,192.7907 | 0.136218 | -418.087069 | -418.078541 | -418.077596 | -418.120352 | 31.499 | -1,739.424828 | -1,749.182593 | -1,758.664881 | -1,623.810059 |
gdb_129462 | c1c([nH]nn1)CC(=O)N | 4.7384 | 1.00516 | 0.85936 | 7.5216 | 67.13 | -0.2463 | 0.0007 | 0.247 | 1,267.967 | 0.114538 | -450.163969 | -450.155889 | -450.154945 | -450.197606 | 29.037 | -1,490.471927 | -1,498.732455 | -1,507.029379 | -1,387.834045 |
gdb_19402 | CC1C2OC2C11CO1 | 3.13098 | 2.16881 | 1.61649 | 0.6478 | 63.98 | -0.2523 | 0.073 | 0.3253 | 829.7886 | 0.129215 | -383.672561 | -383.665428 | -383.664484 | -383.703721 | 27.245 | -1,544.040488 | -1,553.785075 | -1,562.675623 | -1,436.580827 |
gdb_119486 | CCCC12CN1C1CC21 | 3.70012 | 1.01315 | 0.9229 | 1.4559 | 85.64 | -0.2151 | 0.0769 | 0.292 | 1,390.5093 | 0.193948 | -367.131486 | -367.122656 | -367.121711 | -367.165252 | 34.43 | -2,051.891679 | -2,065.903955 | -2,078.351224 | -1,903.716724 |
gdb_96323 | CC1CC(C)OCCO1 | 2.3019 | 1.4034 | 0.97232 | 0.8013 | 82.47 | -0.2369 | 0.0834 | 0.3202 | 1,303.241 | 0.205881 | -425.431829 | -425.422488 | -425.421544 | -425.465505 | 36.188 | -2,115.612081 | -2,130.191625 | -2,143.232517 | -1,960.491228 |
gdb_63184 | CC1(C)C2OCCOC12 | 2.94599 | 1.35314 | 1.25273 | 0.7474 | 78.92 | -0.2218 | 0.0834 | 0.3052 | 1,133.0453 | 0.182088 | -424.203092 | -424.194055 | -424.193111 | -424.236673 | 34.184 | -1,972.420174 | -1,985.413376 | -1,997.268276 | -1,830.61067 |
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