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_35663 | C#CC1CC(CO1)C#N | 3.80231 | 1.01705 | 0.95023 | 3.485 | 74.57 | -0.2783 | 0.0173 | 0.2956 | 1,237.5119 | 0.124489 | -400.728463 | -400.720041 | -400.719097 | -400.762547 | 30.52 | -1,663.343126 | -1,672.279482 | -1,681.169402 | -1,555.224581 |
gdb_37092 | C1C2N1C1(CC1)C21CN1 | 2.25281 | 1.96946 | 1.33192 | 2.1281 | 79.94 | -0.2229 | 0.0727 | 0.2956 | 1,018.115 | 0.159959 | -381.973663 | -381.966018 | -381.965074 | -382.005464 | 30.881 | -1,804.594775 | -1,816.684363 | -1,827.353271 | -1,674.9351 |
gdb_88289 | CC1OC1C(=O)C1CN1 | 3.91172 | 0.95187 | 0.89885 | 2.3079 | 75.49 | -0.2605 | -0.0421 | 0.2183 | 1,352.9918 | 0.14654 | -439.053393 | -439.044479 | -439.043535 | -439.087816 | 32.124 | -1,730.221153 | -1,740.625252 | -1,750.701164 | -1,608.688347 |
gdb_9733 | C#CC1(CCCC1)O | 3.79535 | 1.50305 | 1.47137 | 1.1037 | 73.24 | -0.2588 | 0.0412 | 0.3 | 954.1421 | 0.153374 | -347.784939 | -347.776699 | -347.775755 | -347.817812 | 31.362 | -1,750.891927 | -1,761.719595 | -1,771.796134 | -1,631.392251 |
gdb_119079 | CCCC1(CC)CCO1 | 2.43441 | 1.03398 | 0.8638 | 1.4306 | 88.86 | -0.2397 | 0.0811 | 0.3209 | 1,526.9284 | 0.227669 | -389.489332 | -389.478637 | -389.477693 | -389.525544 | 39.245 | -2,288.028963 | -2,303.536593 | -2,317.763477 | -2,121.384536 |
gdb_65802 | CC1(CCC1)CCC#C | 3.73505 | 0.77575 | 0.74368 | 0.8899 | 91.97 | -0.2548 | 0.0598 | 0.3146 | 1,639.6469 | 0.204006 | -351.119381 | -351.109256 | -351.108312 | -351.154674 | 38.308 | -2,192.899854 | -2,206.988686 | -2,220.029578 | -2,039.305731 |
gdb_86676 | CC1CN(C=O)C11CC1 | 2.43553 | 1.35754 | 0.98915 | 4.343 | 81.97 | -0.226 | 0.0266 | 0.2526 | 1,248.0308 | 0.170057 | -403.147476 | -403.138306 | -403.137361 | -403.182056 | 33.762 | -1,925.592315 | -1,937.613505 | -1,948.874782 | -1,791.04309 |
gdb_13140 | CCOC1CCC1C | 3.91651 | 1.18683 | 1.00779 | 0.901 | 79.15 | -0.2413 | 0.0845 | 0.3258 | 1,265.8097 | 0.199222 | -350.196533 | -350.187168 | -350.186224 | -350.23091 | 34.059 | -2,008.485627 | -2,022.161558 | -2,034.610081 | -1,863.1878 |
gdb_23898 | C(CC(F)(F)F)C#N | 4.90238 | 0.96808 | 0.95356 | 1.953 | 47.82 | -0.3356 | 0.0229 | 0.3585 | 1,139.3886 | 0.079986 | -509.053422 | -509.045691 | -509.044747 | -509.086772 | 26.364 | -1,208.074679 | -1,213.88855 | -1,220.407114 | -1,128.428727 |
gdb_60945 | CC(C=O)N1C2CCC12 | 2.86763 | 1.18887 | 1.02803 | 2.8493 | 79.48 | -0.2457 | -0.0218 | 0.2239 | 1,240.1301 | 0.169407 | -403.108018 | -403.098985 | -403.098041 | -403.142719 | 33.277 | -1,900.832065 | -1,912.939224 | -1,924.201128 | -1,766.358769 |
gdb_44660 | N=C1OC2C=CC3C2C13 | 3.09078 | 1.84321 | 1.61529 | 3.1063 | 73.18 | -0.2379 | -0.011 | 0.2269 | 872.8523 | 0.127761 | -400.755475 | -400.749329 | -400.748384 | -400.785859 | 25.716 | -1,680.293399 | -1,690.657966 | -1,699.547258 | -1,569.85307 |
gdb_42901 | O=C1C2OC2C11CCO1 | 2.8431 | 1.62551 | 1.28554 | 2.5547 | 65.43 | -0.233 | -0.0386 | 0.1944 | 981.7681 | 0.111433 | -457.703553 | -457.696049 | -457.695105 | -457.736138 | 27.561 | -1,523.306963 | -1,531.930192 | -1,540.227116 | -1,420.729322 |
gdb_130008 | c1c2c(oc(n2)N)on1 | 5.54372 | 1.34508 | 1.08347 | 4.1015 | 62.63 | -0.2195 | -0.0093 | 0.2102 | 999.2254 | 0.079951 | -468.79047 | -468.784037 | -468.783093 | -468.821171 | 24.821 | -1,268.711501 | -1,275.339879 | -1,281.857815 | -1,184.339779 |
gdb_72270 | OC12CC3CCC1OC23 | 2.73252 | 1.83888 | 1.61572 | 2.5227 | 73.1 | -0.2369 | 0.0664 | 0.3033 | 922.1729 | 0.161307 | -423.000305 | -422.993223 | -422.992279 | -423.031245 | 29.613 | -1,845.512127 | -1,857.955003 | -1,868.623911 | -1,715.416333 |
gdb_65878 | OC1(CCC(=O)C1)C=O | 3.05779 | 1.11876 | 1.08519 | 1.6096 | 68.67 | -0.2499 | -0.0477 | 0.2021 | 1,168.7359 | 0.134058 | -459.005173 | -458.996658 | -458.995714 | -459.038733 | 31.888 | -1,712.233608 | -1,721.99953 | -1,731.482446 | -1,596.896826 |
gdb_107058 | CCC12CC1C(O)CO2 | 3.85078 | 1.09043 | 0.97303 | 1.2098 | 78.32 | -0.229 | 0.066 | 0.295 | 1,290.6144 | 0.182164 | -424.216036 | -424.206921 | -424.205977 | -424.249743 | 34.825 | -1,980.542651 | -1,993.486906 | -2,005.341806 | -1,838.812213 |
gdb_111790 | COC1C2CCC1C2O | 2.49363 | 1.43092 | 1.16751 | 1.9129 | 78.19 | -0.2405 | 0.0752 | 0.3157 | 1,158.6421 | 0.183533 | -424.202362 | -424.193778 | -424.192834 | -424.235479 | 33.261 | -1,971.962093 | -1,985.239556 | -1,997.094456 | -1,829.861425 |
gdb_92458 | OC1CC2CCC1C2O | 2.21243 | 1.74393 | 1.43622 | 1.8481 | 76.34 | -0.2516 | 0.071 | 0.3226 | 1,029.2628 | 0.185358 | -424.242134 | -424.234082 | -424.233138 | -424.274182 | 32.784 | -1,996.919381 | -2,010.530678 | -2,022.385578 | -1,854.147905 |
gdb_51926 | C1CC1C#CCNC=O | 5.0992 | 0.53835 | 0.52994 | 4.037 | 85.46 | -0.2392 | 0.0253 | 0.2645 | 2,089.4882 | 0.146943 | -401.931566 | -401.921814 | -401.92087 | -401.969377 | 33.54 | -1,790.449467 | -1,800.328341 | -1,810.404253 | -1,671.298685 |
gdb_93655 | CC1CCC(C)(C)C1=O | 2.34851 | 1.42933 | 1.14489 | 2.5171 | 85.07 | -0.2312 | -0.0122 | 0.219 | 1,223.04 | 0.204703 | -388.344277 | -388.334379 | -388.333435 | -388.378599 | 37.761 | -2,197.348265 | -2,211.578914 | -2,224.619806 | -2,042.888807 |
gdb_99640 | CCC(C#N)C1NC1C | 2.26778 | 1.10212 | 0.86091 | 3.5083 | 83.36 | -0.2625 | 0.0372 | 0.2997 | 1,443.0785 | 0.181797 | -383.27139 | -383.261156 | -383.260212 | -383.30728 | 36.645 | -1,991.078527 | -2,003.3206 | -2,015.1755 | -1,850.613775 |
gdb_133767 | OCC1(CO1)C(F)(F)F | 2.00738 | 1.69014 | 1.22859 | 2.8791 | 50.42 | -0.2827 | 0.047 | 0.3297 | 1,008.7126 | 0.09553 | -605.296345 | -605.2877 | -605.286756 | -605.330477 | 30.76 | -1,331.915463 | -1,338.932896 | -1,346.636824 | -1,236.743683 |
gdb_842 | Cc1coc(n1)N | 7.12861 | 2.13449 | 1.6621 | 1.5474 | 56.14 | -0.2026 | 0.0352 | 0.2377 | 723.5225 | 0.103063 | -340.678945 | -340.67244 | -340.671496 | -340.708998 | 24.035 | -1,291.362066 | -1,298.833816 | -1,305.946003 | -1,205.345643 |
gdb_122561 | COCCC1CC2CC12 | 5.01449 | 0.6692 | 0.64435 | 1.135 | 86.76 | -0.2495 | 0.0874 | 0.3369 | 1,830.4292 | 0.205518 | -388.248696 | -388.239105 | -388.23816 | -388.284048 | 35.332 | -2,137.370328 | -2,151.793622 | -2,164.833886 | -1,983.557204 |
gdb_103312 | CC1(CO)C2OC1C2=O | 2.22007 | 1.9314 | 1.1923 | 3.621 | 68.79 | -0.2531 | -0.0039 | 0.2492 | 1,031.9979 | 0.133437 | -458.892116 | -458.883572 | -458.882628 | -458.925006 | 32.37 | -1,641.289323 | -1,651.037047 | -1,660.519963 | -1,525.53211 |
gdb_14850 | COC1COC1C#N | 2.4889 | 2.18315 | 1.31522 | 4.4391 | 61.69 | -0.2781 | -0.0041 | 0.274 | 922.0849 | 0.117949 | -399.770186 | -399.762161 | -399.761217 | -399.803259 | 27.588 | -1,456.696883 | -1,464.992552 | -1,473.290103 | -1,356.81502 |
gdb_133645 | C(COC=O)C(F)(F)F | 4.42732 | 0.6244 | 0.62044 | 1.9518 | 52.79 | -0.2907 | -0.0037 | 0.2869 | 1,674.5356 | 0.095722 | -605.354752 | -605.345771 | -605.344827 | -605.390781 | 30.104 | -1,368.566381 | -1,375.372971 | -1,383.076899 | -1,274.584986 |
gdb_16293 | OC1CC2CC12C#N | 3.31627 | 1.8028 | 1.46752 | 4.8828 | 66.81 | -0.2716 | 0.0183 | 0.29 | 876.3107 | 0.119282 | -362.647091 | -362.639782 | -362.638838 | -362.678569 | 27.403 | -1,516.129515 | -1,524.875108 | -1,533.172659 | -1,415.502799 |
gdb_51572 | O=CCC1OC1C1CO1 | 3.67767 | 0.89876 | 0.8106 | 4.1107 | 69.95 | -0.2479 | -0.0231 | 0.2248 | 1,403.539 | 0.133391 | -458.918443 | -458.90957 | -458.908625 | -458.953548 | 30.956 | -1,657.809752 | -1,667.351026 | -1,676.833315 | -1,543.442472 |
gdb_66738 | CC12C3C4C3C1=CCC24 | 2.44983 | 2.28692 | 1.77753 | 1.0644 | 85.02 | -0.1922 | -0.0304 | 0.1618 | 882.9732 | 0.159594 | -348.637118 | -348.630137 | -348.629193 | -348.667806 | 29.651 | -1,890.960721 | -1,903.46823 | -1,914.137138 | -1,761.218843 |
gdb_6638 | C(C=O)C#CC(=O)N | 6.72129 | 0.72735 | 0.68206 | 3.817 | 66.14 | -0.2592 | -0.042 | 0.2172 | 1,537.5562 | 0.092535 | -398.60833 | -398.599143 | -398.598199 | -398.644761 | 29.586 | -1,355.473406 | -1,361.262804 | -1,368.374363 | -1,271.06968 |
gdb_117301 | CCNC(=O)OC(C)=N | 4.36203 | 0.75745 | 0.71906 | 3.3173 | 75.67 | -0.2541 | 0.0158 | 0.2699 | 1,667.2493 | 0.157026 | -456.398328 | -456.387724 | -456.38678 | -456.436439 | 36.173 | -1,797.724179 | -1,807.955713 | -1,818.624621 | -1,671.512039 |
gdb_79951 | CC1C2C=CC(C#N)C12 | 2.5657 | 1.59187 | 1.28628 | 4.0835 | 80.01 | -0.2485 | -0.0049 | 0.2436 | 1,038.9534 | 0.148985 | -364.824702 | -364.816751 | -364.815807 | -364.857052 | 30.715 | -1,860.067198 | -1,871.076843 | -1,881.152755 | -1,737.745613 |
gdb_110952 | CC12OC(C1CO)C2=O | 2.84236 | 1.22018 | 1.02306 | 1.6621 | 69.59 | -0.256 | -0.0122 | 0.2438 | 1,190.064 | 0.133265 | -458.90167 | -458.892687 | -458.891742 | -458.935547 | 32.651 | -1,647.284544 | -1,656.756792 | -1,666.23908 | -1,532.146682 |
gdb_34676 | C#CC1C2C3CC(C3)N12 | 3.73317 | 1.43548 | 1.30068 | 1.3746 | 82.7 | -0.2245 | 0.0281 | 0.2526 | 1,016.3049 | 0.149447 | -364.711149 | -364.704193 | -364.703249 | -364.74224 | 29.107 | -1,788.811668 | -1,800.445685 | -1,810.521597 | -1,665.70005 |
gdb_29291 | c1c(nc(o1)C2CC2)N | 5.4461 | 0.98505 | 0.89375 | 1.2953 | 77.23 | -0.1933 | 0.0158 | 0.2091 | 1,306.743 | 0.137681 | -418.02962 | -418.021573 | -418.020629 | -418.062546 | 30.585 | -1,703.375063 | -1,713.43466 | -1,722.917576 | -1,587.536274 |
gdb_26056 | OC(C#N)C1=CC=CO1 | 3.31859 | 1.148 | 1.0613 | 4.0828 | 68.71 | -0.2456 | -0.0204 | 0.2253 | 1,141.2818 | 0.101372 | -436.712401 | -436.704471 | -436.703527 | -436.745752 | 28.533 | -1,516.930844 | -1,524.398201 | -1,532.102129 | -1,421.467272 |
gdb_27530 | Cc1cc(co1)N2CC2 | 5.01634 | 0.98757 | 0.86359 | 1.2606 | 80.89 | -0.1953 | 0.0273 | 0.2227 | 1,353.3454 | 0.147827 | -401.947608 | -401.939259 | -401.938315 | -401.981064 | 31.062 | -1,800.515966 | -1,811.275236 | -1,821.351148 | -1,678.632383 |
gdb_41527 | C1CC2=CCCCCC12 | 2.7056 | 1.46504 | 1.04503 | 0.2401 | 92.25 | -0.2247 | 0.0288 | 0.2535 | 1,225.1892 | 0.208932 | -351.164115 | -351.155991 | -351.155047 | -351.19647 | 33.005 | -2,220.970842 | -2,236.315319 | -2,249.356211 | -2,065.533097 |
gdb_83179 | CN1C2CNC(=O)CC12 | 2.65897 | 1.4591 | 1.31027 | 2.9391 | 75.53 | -0.2251 | 0.0313 | 0.2564 | 1,060.3188 | 0.161113 | -419.218047 | -419.209576 | -419.208632 | -419.251549 | 31.548 | -1,821.272081 | -1,832.84272 | -1,843.511628 | -1,692.423776 |
gdb_45563 | O=C1CC2COCC2O1 | 3.59401 | 1.33489 | 1.13476 | 3.3932 | 67.06 | -0.268 | 0.0081 | 0.2761 | 1,067.5001 | 0.138616 | -459.015526 | -459.008392 | -459.007448 | -459.04781 | 27.156 | -1,718.730208 | -1,729.362721 | -1,738.845637 | -1,602.592725 |
gdb_37771 | O1C2C3C=CC4C1C4C23 | 2.58804 | 2.51563 | 1.86481 | 1.4612 | 74.2 | -0.2034 | 0.0192 | 0.2226 | 807.2477 | 0.139889 | -384.673936 | -384.668205 | -384.667261 | -384.703594 | 25.36 | -1,777.731114 | -1,789.245277 | -1,798.728193 | -1,660.45784 |
gdb_116050 | OCC1OCC=CC=C1 | 3.14829 | 1.23225 | 0.92366 | 2.0403 | 80.84 | -0.2253 | -0.0346 | 0.1907 | 1,255.347 | 0.160192 | -423.020996 | -423.01263 | -423.011686 | -423.054314 | 32.044 | -1,858.495915 | -1,870.13307 | -1,880.801978 | -1,729.892338 |
gdb_20031 | OCC1CC1N1CC1 | 4.58752 | 1.1422 | 1.01524 | 1.6221 | 73.38 | -0.2323 | 0.0825 | 0.3148 | 1,190.1418 | 0.164917 | -365.002969 | -364.994467 | -364.993522 | -365.036492 | 31.145 | -1,738.760923 | -1,750.312109 | -1,760.981017 | -1,612.67554 |
gdb_7397 | COCC(C)C(C)O | 3.96977 | 0.98507 | 0.91908 | 0.5002 | 75.34 | -0.2482 | 0.0715 | 0.3197 | 1,379.363 | 0.197318 | -387.334166 | -387.323606 | -387.322661 | -387.369724 | 37.429 | -1,958.17572 | -1,971.10115 | -1,983.549046 | -1,813.362958 |
gdb_65726 | CC1(CC=O)CN2CC12 | 3.94015 | 0.98655 | 0.92723 | 2.1707 | 78.81 | -0.2417 | -0.0257 | 0.216 | 1,310.7841 | 0.169421 | -403.108455 | -403.09948 | -403.098536 | -403.142489 | 33.564 | -1,901.106286 | -1,913.249841 | -1,924.511745 | -1,766.214442 |
gdb_62941 | CC1(C)C2OC2C1(C)C | 1.85653 | 1.78711 | 1.48171 | 1.785 | 84.3 | -0.2475 | 0.0786 | 0.3261 | 1,103.0323 | 0.202895 | -388.263775 | -388.25394 | -388.252995 | -388.297209 | 38.73 | -2,146.832536 | -2,161.102718 | -2,174.142982 | -1,991.81585 |
gdb_58733 | CC(O)C12C3CC1CC23 | 2.98258 | 1.33273 | 1.20825 | 1.2986 | 81.86 | -0.239 | 0.0715 | 0.3105 | 1,143.9167 | 0.18292 | -387.040452 | -387.031975 | -387.03103 | -387.073519 | 33.352 | -2,007.037963 | -2,020.383197 | -2,032.23747 | -1,865.161943 |
gdb_45629 | O=C1CN=C(O1)C1CN1 | 3.87607 | 1.16836 | 0.96498 | 1.3113 | 68.68 | -0.2647 | -0.0308 | 0.2338 | 1,176.747 | 0.113955 | -453.968357 | -453.960948 | -453.960004 | -454.000834 | 27.328 | -1,528.598746 | -1,537.280961 | -1,545.577885 | -1,425.593144 |
gdb_8826 | CNC(=O)C(O)C#N | 2.97916 | 1.61647 | 1.1085 | 4.291 | 59.43 | -0.2837 | -0.0077 | 0.276 | 1,024.9208 | 0.106092 | -415.895518 | -415.886808 | -415.885864 | -415.929728 | 29.502 | -1,386.739669 | -1,393.716314 | -1,401.42087 | -1,293.948658 |
gdb_36066 | C#CCC12C3C4C1N4C23 | 4.40287 | 1.20087 | 1.1154 | 2.0622 | 76.14 | -0.2157 | 0.0457 | 0.2615 | 1,097.8593 | 0.123024 | -363.446472 | -363.439048 | -363.438104 | -363.478746 | 28.897 | -1,623.067089 | -1,632.630326 | -1,641.520246 | -1,514.068775 |
gdb_104445 | CCC1(C)CCCCO1 | 2.81021 | 1.18282 | 1.07035 | 1.1868 | 88.48 | -0.2399 | 0.0779 | 0.3178 | 1,314.4691 | 0.229754 | -389.51671 | -389.507096 | -389.506151 | -389.550395 | 38.056 | -2,305.208905 | -2,321.394872 | -2,335.621128 | -2,136.978762 |
gdb_117698 | COCC(C)(O)CC#N | 4.34407 | 0.78533 | 0.77465 | 6.0404 | 76.59 | -0.2768 | 0.0338 | 0.3106 | 1,539.8976 | 0.167764 | -440.293456 | -440.282776 | -440.281832 | -440.329432 | 37.904 | -1,880.520226 | -1,891.59325 | -1,902.855154 | -1,746.59098 |
gdb_114962 | OCC1CC=C(CO)C1 | 3.97809 | 0.808 | 0.75782 | 2.4296 | 81.07 | -0.2224 | 0.0375 | 0.2599 | 1,556.7013 | 0.18207 | -424.228684 | -424.218885 | -424.217941 | -424.263903 | 35.68 | -1,988.479385 | -2,000.994424 | -2,012.849324 | -1,847.69774 |
gdb_116189 | CCC1CCCC1(C)O | 2.10362 | 1.33226 | 1.02689 | 1.3011 | 87.83 | -0.2558 | 0.0696 | 0.3254 | 1,339.089 | 0.228697 | -389.517749 | -389.507413 | -389.506468 | -389.552668 | 39.591 | -2,305.860887 | -2,321.593792 | -2,335.820049 | -2,138.40509 |
gdb_30243 | CC1CN2C=C(O)N=C12 | 4.19978 | 1.17826 | 0.98073 | 3.1034 | 76.03 | -0.1914 | 0.0356 | 0.227 | 1,197.6047 | 0.137466 | -418.015795 | -418.007774 | -418.00683 | -418.04896 | 30.111 | -1,694.699751 | -1,704.775663 | -1,714.258579 | -1,579.010937 |
gdb_49802 | O=CC1C=CCCC1=O | 2.30923 | 1.55047 | 1.0415 | 2.645 | 74.93 | -0.2473 | -0.0421 | 0.2052 | 1,141.0809 | 0.135508 | -421.867822 | -421.859615 | -421.858671 | -421.901478 | 30.175 | -1,762.720472 | -1,772.680295 | -1,782.163211 | -1,647.699955 |
gdb_4274 | c1c([nH]cnc1=O)N | 4.08238 | 1.88513 | 1.29225 | 8.359 | 63.84 | -0.2232 | -0.0146 | 0.2085 | 865.4719 | 0.098344 | -394.837997 | -394.831301 | -394.830357 | -394.86876 | 25.444 | -1,338.716405 | -1,346.068301 | -1,353.17986 | -1,250.395769 |
gdb_70529 | OC12CC1OC=NCC2 | 2.5782 | 1.72335 | 1.24313 | 2.7277 | 72.46 | -0.2375 | 0.0221 | 0.2596 | 1,023.7917 | 0.148361 | -439.06672 | -439.058838 | -439.057894 | -439.098779 | 31.07 | -1,738.583966 | -1,749.635654 | -1,759.711566 | -1,615.567729 |
gdb_14582 | C#CC#CC#CC=O | 48.41504 | 0.56091 | 0.55449 | 3.6667 | 100.86 | -0.2595 | -0.1043 | 0.1553 | 1,801.5943 | 0.057802 | -342.932283 | -342.924293 | -342.923348 | -342.965013 | 26.649 | -1,217.213093 | -1,221.089216 | -1,226.42116 | -1,151.10753 |
gdb_18961 | CCN1C2C3NC2C13 | 6.29054 | 1.39031 | 1.38068 | 1.3918 | 72.16 | -0.2142 | 0.0688 | 0.2831 | 966.7197 | 0.154414 | -343.858819 | -343.851859 | -343.850915 | -343.890003 | 27.256 | -1,636.377182 | -1,648.007434 | -1,658.083973 | -1,515.457453 |
gdb_90696 | CC1C[C-]2[NH+]1C=CC2=O | 3.36583 | 1.39077 | 1.06663 | 7.6586 | 81.29 | -0.1669 | -0.0232 | 0.1437 | 1,129.8284 | 0.148593 | -401.894018 | -401.886236 | -401.885292 | -401.926254 | 30.398 | -1,766.887759 | -1,778.002826 | -1,788.078738 | -1,644.238615 |
gdb_43403 | O=C1C=CCNC1C#C | 2.84787 | 1.47558 | 1.00295 | 3.9829 | 78.38 | -0.2308 | -0.0542 | 0.1765 | 1,134.2889 | 0.124178 | -400.725491 | -400.71741 | -400.716466 | -400.758238 | 30.65 | -1,661.47817 | -1,670.628506 | -1,679.518426 | -1,552.520644 |
gdb_14381 | CC1(C)C2C3CC1C23 | 3.53374 | 2.12636 | 1.83073 | 0.2526 | 77.56 | -0.244 | 0.0926 | 0.3367 | 838.4598 | 0.177471 | -311.824487 | -311.817188 | -311.816244 | -311.855235 | 29.992 | -1,912.041886 | -1,925.237773 | -1,936.500304 | -1,778.093815 |
gdb_68088 | OC12CC(O)(C=C1)C2=O | 2.63981 | 1.69088 | 1.37805 | 1.2737 | 66.03 | -0.2401 | -0.0113 | 0.2288 | 948.6913 | 0.110354 | -457.739744 | -457.731566 | -457.730621 | -457.772232 | 31.121 | -1,546.017141 | -1,554.217429 | -1,562.513725 | -1,443.378632 |
gdb_31348 | CCc1cc(=O)nc[nH]1 | 3.42843 | 1.13625 | 0.91013 | 7.9187 | 78.25 | -0.2266 | -0.0211 | 0.2055 | 1,276.1375 | 0.13772 | -418.074912 | -418.066644 | -418.0657 | -418.10842 | 30.479 | -1,731.796201 | -1,741.717118 | -1,751.200034 | -1,616.322622 |
gdb_31884 | CCc1cnc(o1)C#C | 3.8734 | 1.02061 | 0.84646 | 2.2132 | 84.37 | -0.2283 | -0.0335 | 0.1947 | 1,351.4775 | 0.123669 | -400.757648 | -400.749151 | -400.748206 | -400.791361 | 30.933 | -1,681.656977 | -1,690.546269 | -1,699.435562 | -1,573.305625 |
gdb_78671 | CC1C2N3C1C(C)C23C | 2.56754 | 1.55575 | 1.17872 | 1.7043 | 85.66 | -0.2342 | 0.0866 | 0.3207 | 1,166.0353 | 0.19396 | -367.172349 | -367.163407 | -367.162463 | -367.205245 | 34.903 | -2,077.533579 | -2,091.475574 | -2,103.92347 | -1,928.812691 |
gdb_16600 | N=C1N2CC2CC1=O | 3.38476 | 2.36618 | 1.54159 | 3.7801 | 63.17 | -0.2465 | -0.078 | 0.1684 | 790.4178 | 0.108502 | -378.718965 | -378.712533 | -378.711589 | -378.74968 | 24.532 | -1,412.626925 | -1,421.033664 | -1,428.738219 | -1,317.898794 |
gdb_58230 | CC(C)C(O)C1(C)CN1 | 2.5077 | 1.16414 | 1.05479 | 1.726 | 84.68 | -0.2367 | 0.0513 | 0.288 | 1,325.2245 | 0.215555 | -405.529265 | -405.518433 | -405.517489 | -405.564443 | 40.835 | -2,164.483109 | -2,179.01559 | -2,192.649478 | -2,003.567211 |
gdb_13168 | CC(C#N)C1CCC1 | 3.51092 | 1.4094 | 1.06392 | 4.0313 | 75.63 | -0.302 | 0.038 | 0.3399 | 1,122.9273 | 0.165814 | -327.940307 | -327.931851 | -327.930907 | -327.973514 | 30.938 | -1,836.115807 | -1,847.696485 | -1,858.366021 | -1,710.088154 |
gdb_8442 | CC12NC1CC2(C)O | 2.71644 | 2.11598 | 1.78376 | 0.645 | 71.48 | -0.2218 | 0.0774 | 0.2993 | 869.328 | 0.164105 | -365.026511 | -365.01813 | -365.017186 | -365.058361 | 32.679 | -1,753.53374 | -1,765.160854 | -1,775.83039 | -1,626.398534 |
gdb_46328 | C1CCC2(C1)CNC2=O | 2.89498 | 1.30994 | 1.18867 | 3.4064 | 79.09 | -0.2407 | 0.0409 | 0.2816 | 1,141.1083 | 0.173155 | -403.190866 | -403.182472 | -403.181528 | -403.225066 | 31.585 | -1,952.819931 | -1,965.328068 | -1,976.589972 | -1,818.032252 |
gdb_132757 | Cc1c(c(ncn1)O)F | 2.44024 | 1.83497 | 1.05419 | 0.3668 | 67.41 | -0.2553 | -0.0314 | 0.2239 | 1,046.9295 | 0.101098 | -478.039063 | -478.031266 | -478.030322 | -478.073003 | 28.141 | -1,476.407568 | -1,483.957756 | -1,491.661684 | -1,381.092716 |
gdb_107662 | CCC12CC1OCCO2 | 3.08438 | 1.30729 | 1.09071 | 0.4695 | 78.46 | -0.226 | 0.0807 | 0.3067 | 1,197.0036 | 0.182454 | -424.205851 | -424.197137 | -424.196193 | -424.239118 | 33.65 | -1,974.151472 | -1,987.347358 | -1,999.202258 | -1,832.14493 |
gdb_12982 | CC12CC1COC2=N | 2.71368 | 2.63787 | 1.61501 | 2.9864 | 69.37 | -0.2515 | 0.0296 | 0.2811 | 832.8194 | 0.143603 | -363.879151 | -363.871941 | -363.870997 | -363.910292 | 27.776 | -1,661.406634 | -1,671.991455 | -1,681.474999 | -1,547.197486 |
gdb_25714 | Cc1cc[nH]c1C(=O)C | 2.54971 | 1.54427 | 0.97332 | 3.9787 | 83.8 | -0.217 | -0.0312 | 0.1858 | 1,195.0199 | 0.147308 | -402.02228 | -402.013149 | -402.012205 | -402.056536 | 33.148 | -1,847.373318 | -1,857.641876 | -1,867.717788 | -1,725.991742 |
gdb_10023 | CC#CC(CO)C#N | 3.41222 | 1.0811 | 0.85506 | 3.6374 | 70.28 | -0.2671 | 0.0152 | 0.2823 | 1,311.6789 | 0.116843 | -362.645429 | -362.63605 | -362.635106 | -362.681098 | 31.254 | -1,515.086595 | -1,522.533244 | -1,530.830796 | -1,417.08977 |
gdb_35209 | C#CC1CC11CC=CC1 | 3.17305 | 1.21859 | 1.03933 | 0.7988 | 87.42 | -0.2351 | 0.0283 | 0.2635 | 1,203.5927 | 0.159044 | -348.722142 | -348.713816 | -348.712871 | -348.75536 | 32.593 | -1,944.314046 | -1,955.977556 | -1,966.645836 | -1,816.159766 |
gdb_45397 | O=C1CN2CCC12C#C | 2.18258 | 1.77158 | 1.28975 | 1.9076 | 76.15 | -0.2404 | -0.0374 | 0.203 | 1,025.2195 | 0.122671 | -400.680572 | -400.672452 | -400.671508 | -400.713589 | 30.581 | -1,633.291093 | -1,642.416956 | -1,651.306876 | -1,524.502995 |
gdb_64717 | NC1(CC#N)CC2NC12 | 3.86453 | 1.08618 | 1.02522 | 5.7908 | 75.8 | -0.2367 | 0.0345 | 0.2712 | 1,193.572 | 0.148589 | -398.090442 | -398.082025 | -398.081081 | -398.123503 | 32.305 | -1,729.270477 | -1,739.986448 | -1,750.06236 | -1,606.778838 |
gdb_41162 | C1CC23CC(N=CO2)C13 | 3.05006 | 1.85704 | 1.693 | 2.1597 | 75.94 | -0.229 | 0.0143 | 0.2432 | 884.0028 | 0.150382 | -401.868727 | -401.862323 | -401.861378 | -401.899004 | 27.487 | -1,751.017429 | -1,762.997203 | -1,773.072488 | -1,627.138995 |
gdb_100580 | CC(CO)C(=O)CC=O | 3.31673 | 0.83776 | 0.72535 | 2.2686 | 73.41 | -0.2501 | -0.0436 | 0.2065 | 1,545.1412 | 0.155223 | -460.183959 | -460.1733 | -460.172356 | -460.221235 | 36.458 | -1,824.080812 | -1,834.27846 | -1,844.947369 | -1,697.704892 |
gdb_83318 | OC1C2OCC(C=O)C12 | 2.59002 | 1.6567 | 1.38332 | 3.549 | 67.17 | -0.2461 | -0.0149 | 0.2313 | 973.9657 | 0.135842 | -458.945751 | -458.937964 | -458.93702 | -458.978203 | 29.656 | -1,674.945768 | -1,685.168517 | -1,694.651433 | -1,558.913706 |
gdb_53426 | CC#CC1CNCC1=O | 3.24058 | 0.94379 | 0.77107 | 2.0698 | 81.6 | -0.2177 | -0.0203 | 0.1974 | 1,494.0902 | 0.147233 | -401.941094 | -401.931735 | -401.930791 | -401.977104 | 32.914 | -1,796.428373 | -1,806.553858 | -1,816.62977 | -1,676.147448 |
gdb_60910 | CC(C=O)C1=CCCC1 | 2.89787 | 0.97673 | 0.90378 | 2.8252 | 86.39 | -0.2283 | -0.0234 | 0.2049 | 1,414.2458 | 0.181836 | -387.120587 | -387.111056 | -387.110111 | -387.155935 | 34.498 | -2,057.323397 | -2,070.007236 | -2,081.861509 | -1,916.878725 |
gdb_117562 | CCNC(C#N)C1CC1 | 2.23805 | 1.02968 | 0.74692 | 3.2105 | 84.27 | -0.2447 | 0.0329 | 0.2777 | 1,573.2686 | 0.182122 | -383.263038 | -383.252894 | -383.251949 | -383.299071 | 36.266 | -1,985.837572 | -1,998.136121 | -2,009.990393 | -1,845.462553 |
gdb_126348 | CCC1=NC(=N)C=NN1 | 2.86998 | 1.35333 | 0.93017 | 4.4719 | 80.31 | -0.2263 | -0.0423 | 0.1839 | 1,234.1022 | 0.137626 | -414.20322 | -414.194768 | -414.193824 | -414.237413 | 30.714 | -1,651.435516 | -1,661.240344 | -1,670.72326 | -1,536.03159 |
gdb_108820 | CCC1=CC(C)C(C)C1 | 2.92675 | 1.00205 | 0.82714 | 0.2217 | 95.71 | -0.2248 | 0.0319 | 0.2567 | 1,544.0533 | 0.228857 | -352.387463 | -352.377223 | -352.376278 | -352.422529 | 38.892 | -2,360.781102 | -2,376.574876 | -2,390.801132 | -2,193.673573 |
gdb_114171 | CCC1CC2(OC12)C=O | 4.17131 | 0.92967 | 0.82836 | 2.8042 | 78.34 | -0.2583 | -0.0379 | 0.2204 | 1,416.6956 | 0.157245 | -423.004383 | -422.995421 | -422.994477 | -423.038384 | 32.927 | -1,848.071108 | -1,859.334267 | -1,870.003175 | -1,719.89612 |
gdb_77681 | CC1C2(O)CCCC12O | 1.83607 | 1.60223 | 1.56934 | 2.3074 | 77.55 | -0.2263 | 0.0676 | 0.2939 | 1,084.0181 | 0.181937 | -424.223305 | -424.213925 | -424.212981 | -424.25673 | 36.232 | -1,985.104014 | -1,997.881979 | -2,009.736879 | -1,843.196618 |
gdb_67967 | CC12COCC1C(=N)O2 | 2.29205 | 1.86437 | 1.32049 | 3.2071 | 72.6 | -0.2616 | 0.0245 | 0.2861 | 1,016.1071 | 0.148585 | -439.097962 | -439.090192 | -439.089248 | -439.130043 | 30.22 | -1,758.188602 | -1,769.310571 | -1,779.386483 | -1,635.18617 |
gdb_128977 | c1c[nH]nc-2nccc12 | 3.96247 | 1.73829 | 1.20825 | 5.1213 | 81.32 | -0.2095 | -0.058 | 0.1515 | 938.092 | 0.106236 | -395.770519 | -395.764673 | -395.763729 | -395.800557 | 23.981 | -1,529.201155 | -1,537.976241 | -1,545.680169 | -1,431.554479 |
gdb_20181 | C1C2C3C1OCCN23 | 3.3494 | 2.67983 | 2.03349 | 0.981 | 66.54 | -0.2193 | 0.0863 | 0.3056 | 725.9958 | 0.145552 | -363.809371 | -363.803475 | -363.802531 | -363.839059 | 24.396 | -1,617.619056 | -1,629.028424 | -1,638.511968 | -1,502.498137 |
gdb_65269 | CC1(CO1)C1CCOC1 | 3.30371 | 1.08285 | 1.04432 | 1.0286 | 77.39 | -0.252 | 0.0705 | 0.3225 | 1,254.6038 | 0.182808 | -424.210577 | -424.201658 | -424.200714 | -424.245288 | 33.275 | -1,977.117079 | -1,990.184327 | -2,002.039227 | -1,836.01666 |
gdb_25907 | Cc1ccn(c1)C(=O)C | 4.06836 | 1.07374 | 0.85859 | 2.4767 | 82.77 | -0.218 | -0.027 | 0.191 | 1,342.8669 | 0.147353 | -402.024702 | -402.015837 | -402.014892 | -402.058474 | 32.577 | -1,848.893145 | -1,859.32862 | -1,869.403904 | -1,727.207855 |
gdb_127160 | CN(C=N)c1cnno1 | 4.41554 | 1.1017 | 0.88663 | 3.4206 | 74.27 | -0.2343 | -0.0341 | 0.2002 | 1,225.0065 | 0.112243 | -450.10247 | -450.093984 | -450.09304 | -450.136556 | 29.646 | -1,451.880751 | -1,459.886511 | -1,468.183435 | -1,349.52462 |
gdb_5773 | C1OC1C1=CC=CN1 | 6.14253 | 1.398 | 1.23048 | 2.9397 | 69.06 | -0.2004 | 0.0306 | 0.231 | 960.939 | 0.120579 | -362.671149 | -362.664319 | -362.663375 | -362.702821 | 25.555 | -1,531.226126 | -1,540.272296 | -1,548.569848 | -1,430.721148 |
gdb_100915 | CCC(C)N(CC)C=O | 1.78208 | 1.1275 | 1.0472 | 3.8807 | 86.47 | -0.2351 | 0.032 | 0.2671 | 1,426.6619 | 0.2154 | -405.585554 | -405.574219 | -405.573274 | -405.622979 | 40.3 | -2,199.804963 | -2,214.021807 | -2,227.655067 | -2,040.299078 |
gdb_8143 | CC12CC1N=C(N)O2 | 4.19736 | 1.8592 | 1.5091 | 1.7378 | 65.45 | -0.215 | 0.0552 | 0.2701 | 861.9506 | 0.131497 | -379.934591 | -379.927382 | -379.926438 | -379.965498 | 28.282 | -1,547.591561 | -1,557.28783 | -1,566.178378 | -1,439.61295 |
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