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_126643 | CCCN=c1ocno1 | 6.15537 | 0.72646 | 0.66908 | 1.1803 | 73.53 | -0.2472 | -0.0161 | 0.2311 | 1,664.3608 | 0.134943 | -455.127176 | -455.118363 | -455.117419 | -455.162902 | 30.719 | -1,627.916478 | -1,637.494776 | -1,646.977692 | -1,513.578691 |
gdb_54810 | NC(=O)N1C2CC2C1=O | 2.68636 | 1.6699 | 1.12255 | 1.8978 | 66.81 | -0.2598 | -0.0166 | 0.2432 | 1,035.3559 | 0.113195 | -453.982728 | -453.974822 | -453.973877 | -454.015487 | 29.417 | -1,537.616678 | -1,545.987021 | -1,554.283317 | -1,434.788033 |
gdb_28368 | Cc1cnc(oc1=O)C | 3.2198 | 1.40261 | 0.98891 | 2.2418 | 76.2 | -0.2488 | -0.0568 | 0.192 | 1,167.8749 | 0.12369 | -437.968408 | -437.959961 | -437.959017 | -438.001624 | 30.534 | -1,677.234921 | -1,686.154961 | -1,695.044881 | -1,568.315673 |
gdb_20377 | c1nnn(n1)C2CC2 | 6.33997 | 1.55032 | 1.3828 | 2.8949 | 63.68 | -0.2745 | -0.0241 | 0.2504 | 877.1863 | 0.109525 | -374.870548 | -374.864151 | -374.863207 | -374.902376 | 23.127 | -1,346.871512 | -1,355.299586 | -1,363.004141 | -1,252.481609 |
gdb_133566 | FC(F)(F)C1C2CC1O2 | 3.30226 | 1.19502 | 1.16855 | 0.8922 | 54.32 | -0.2567 | 0.0771 | 0.3338 | 1,042.6401 | 0.097494 | -568.11558 | -568.108384 | -568.10744 | -568.148627 | 26.989 | -1,355.159651 | -1,363.086972 | -1,370.7909 | -1,259.563048 |
gdb_20247 | C1N2C3C4C=C1C2C34 | 4.04152 | 3.12903 | 2.5368 | 1.3175 | 69.82 | -0.1966 | -0.0152 | 0.1814 | 611.6733 | 0.12116 | -325.40414 | -325.398973 | -325.398029 | -325.432823 | 22.389 | -1,500.351429 | -1,510.441773 | -1,518.739325 | -1,398.226849 |
gdb_123246 | CCCCCCCCC | 9.34438 | 0.34396 | 0.33796 | 0.0602 | 102.1 | -0.2924 | 0.09 | 0.3824 | 3,374.7532 | 0.273794 | -354.783239 | -354.770786 | -354.769842 | -354.822325 | 43.999 | -2,608.448864 | -2,626.408172 | -2,643.00704 | -2,417.121997 |
gdb_17208 | C1CC11OC2CCC12 | 4.44546 | 1.79285 | 1.58683 | 1.5904 | 71.51 | -0.2225 | 0.0757 | 0.2982 | 869.9586 | 0.154261 | -347.754218 | -347.74731 | -347.746365 | -347.785347 | 27.401 | -1,731.614223 | -1,743.277733 | -1,753.353645 | -1,611.020171 |
gdb_120795 | CCOC1CC1CC#C | 3.70129 | 0.72958 | 0.66566 | 1.583 | 86.2 | -0.2464 | 0.0613 | 0.3077 | 1,753.5347 | 0.179547 | -387.035811 | -387.025489 | -387.024545 | -387.072122 | 37.302 | -2,004.125694 | -2,016.313174 | -2,028.168074 | -1,864.285313 |
gdb_42150 | O=C(C#N)C#CC1CN1 | 3.62241 | 0.74524 | 0.64648 | 4.3121 | 81.69 | -0.277 | -0.1105 | 0.1665 | 1,627.5846 | 0.088419 | -415.559337 | -415.55069 | -415.549746 | -415.594531 | 29.132 | -1,408.953488 | -1,415.082368 | -1,422.1933 | -1,321.279813 |
gdb_62270 | CC1(C#C)C2C3CC1C23 | 3.18745 | 1.51794 | 1.30649 | 0.7291 | 84.47 | -0.2456 | 0.0585 | 0.3041 | 1,036.8775 | 0.158703 | -348.669097 | -348.661134 | -348.66019 | -348.701013 | 32.36 | -1,911.027831 | -1,922.919127 | -1,933.588035 | -1,782.056534 |
gdb_73160 | OC12COC1CC21CC1 | 2.63479 | 1.59174 | 1.34905 | 2.4167 | 75.08 | -0.2412 | 0.0614 | 0.3025 | 1,030.4338 | 0.158964 | -422.973136 | -422.965148 | -422.964204 | -423.005395 | 31.785 | -1,828.463335 | -1,840.337687 | -1,851.006595 | -1,699.195226 |
gdb_89652 | CC12CC1(CC2O)C#N | 2.92647 | 1.27738 | 1.07155 | 4.3077 | 78.15 | -0.264 | 0.0185 | 0.2824 | 1,157.8787 | 0.146869 | -401.943159 | -401.934234 | -401.93329 | -401.976553 | 33.416 | -1,797.724179 | -1,808.122003 | -1,818.197915 | -1,675.80169 |
gdb_68821 | CC12CC1(O)CN2C=O | 2.90455 | 1.26666 | 1.04336 | 4.1934 | 74.74 | -0.2306 | 0.0232 | 0.2538 | 1,176.1911 | 0.145866 | -439.070562 | -439.061532 | -439.060587 | -439.104284 | 33.395 | -1,740.994855 | -1,751.326163 | -1,761.401448 | -1,619.022166 |
gdb_117249 | CCCC(=O)C1CCO1 | 4.48816 | 0.74359 | 0.70054 | 3.4297 | 79.52 | -0.2341 | -0.0155 | 0.2187 | 1,703.7406 | 0.180612 | -424.226394 | -424.216292 | -424.215348 | -424.263454 | 34.996 | -1,987.042389 | -1,999.367293 | -2,011.222193 | -1,847.415989 |
gdb_68442 | OC12CC(C1)CC2C=O | 2.51678 | 1.65622 | 1.28363 | 3.0037 | 74.79 | -0.2442 | -0.0198 | 0.2244 | 1,033.6951 | 0.159889 | -423.027735 | -423.019772 | -423.018828 | -423.060286 | 31.303 | -1,862.724698 | -1,874.614739 | -1,885.283647 | -1,733.639822 |
gdb_35089 | C#CC1C=CC2OCC12 | 3.08561 | 1.47519 | 1.16164 | 1.6661 | 78.01 | -0.2446 | 0.0015 | 0.2461 | 1,059.2813 | 0.13659 | -384.640587 | -384.633007 | -384.632062 | -384.672805 | 29.458 | -1,756.804317 | -1,767.158215 | -1,776.640504 | -1,641.137465 |
gdb_49934 | O=CC1CC(CC#C)O1 | 3.75974 | 0.85547 | 0.82801 | 1.8342 | 74.67 | -0.2478 | -0.0351 | 0.2126 | 1,419.6881 | 0.132836 | -421.778296 | -421.769089 | -421.768145 | -421.813911 | 32.527 | -1,706.542101 | -1,715.874415 | -1,725.357331 | -1,592.750874 |
gdb_97212 | CN=C1C(=NC)OCO1 | 2.79507 | 1.27523 | 0.89035 | 3.0136 | 78.09 | -0.256 | -0.0317 | 0.2244 | 1,299.9512 | 0.134624 | -455.155922 | -455.146374 | -455.14543 | -455.192003 | 31.679 | -1,645.954852 | -1,655.07193 | -1,664.554846 | -1,531.83983 |
gdb_120760 | CCCN1CC1C1CO1 | 3.26063 | 0.87153 | 0.76484 | 1.4631 | 83.51 | -0.2243 | 0.0887 | 0.313 | 1,587.7704 | 0.193097 | -404.293679 | -404.283934 | -404.28299 | -404.329122 | 35.451 | -2,016.993394 | -2,030.430871 | -2,042.878767 | -1,869.614747 |
gdb_62538 | CC1(O)C(NC1=N)C#C | 2.35691 | 1.44118 | 1.22471 | 3.2388 | 76.89 | -0.2452 | 0.0136 | 0.2588 | 1,099.0217 | 0.133445 | -417.963963 | -417.954548 | -417.953604 | -417.997798 | 35.229 | -1,662.174705 | -1,671.375869 | -1,680.858785 | -1,546.906321 |
gdb_127826 | CN=C(c1ncno1)N | 4.53797 | 1.0939 | 0.88723 | 3.8292 | 72.34 | -0.2483 | -0.0561 | 0.1922 | 1,251.9776 | 0.113173 | -450.128603 | -450.120322 | -450.119377 | -450.161917 | 29.618 | -1,468.279444 | -1,476.413843 | -1,484.710139 | -1,365.438876 |
gdb_4227 | C(CO)C(F)(F)F | 5.02314 | 1.46124 | 1.43864 | 2.0437 | 39.74 | -0.2805 | 0.0665 | 0.347 | 827.7717 | 0.085733 | -492.022084 | -492.014746 | -492.013802 | -492.054335 | 24.942 | -1,104.186172 | -1,110.246026 | -1,116.765217 | -1,026.344308 |
gdb_129851 | NC1=CC(OC=N)=NN1 | 7.18225 | 0.83537 | 0.75177 | 5.5468 | 72.57 | -0.215 | 0.0135 | 0.2285 | 1,430.9439 | 0.113969 | -450.136309 | -450.127749 | -450.126805 | -450.170125 | 30.625 | -1,473.115028 | -1,481.074352 | -1,489.371276 | -1,370.58947 |
gdb_4904 | Cc1[nH]cc(n1)CO | 6.47065 | 1.23132 | 1.04798 | 1.9101 | 67.95 | -0.2052 | 0.0405 | 0.2457 | 1,100.6884 | 0.130989 | -379.962759 | -379.954425 | -379.953481 | -379.996438 | 29.208 | -1,565.267235 | -1,574.257556 | -1,583.148104 | -1,459.028078 |
gdb_89947 | OC1CC2(COC12)C#C | 3.1562 | 1.30546 | 1.0826 | 2.5428 | 75.23 | -0.248 | 0.0288 | 0.2768 | 1,124.2631 | 0.134351 | -421.746004 | -421.737552 | -421.736608 | -421.779126 | 32.045 | -1,686.27858 | -1,696.084663 | -1,705.567579 | -1,570.922973 |
gdb_109315 | OCC1=CCCC11CO1 | 2.27183 | 1.49708 | 0.98472 | 1.5521 | 77.81 | -0.2372 | 0.012 | 0.2492 | 1,213.9668 | 0.159078 | -423.015033 | -423.006266 | -423.005321 | -423.04954 | 32.524 | -1,854.754079 | -1,866.139602 | -1,876.807883 | -1,726.89661 |
gdb_58945 | CC(C)C12CCC1C2O | 2.49514 | 1.29548 | 1.07905 | 1.2799 | 85.4 | -0.2389 | 0.0755 | 0.3145 | 1,263.1216 | 0.204763 | -388.266795 | -388.256979 | -388.256035 | -388.301149 | 37.615 | -2,148.727613 | -2,163.009718 | -2,176.05061 | -1,994.288235 |
gdb_56882 | CC(C#C)C1CC(C)O1 | 2.3174 | 1.31443 | 1.05222 | 1.4025 | 83.93 | -0.2436 | 0.052 | 0.2957 | 1,264.5151 | 0.180131 | -387.050986 | -387.04109 | -387.040146 | -387.085778 | 36.878 | -2,013.648143 | -2,026.102942 | -2,037.957842 | -1,872.854576 |
gdb_53321 | CC#CC1CC2C(C)C12 | 3.01767 | 1.01405 | 0.8769 | 0.0589 | 91.6 | -0.2354 | 0.0558 | 0.2913 | 1,433.7302 | 0.181691 | -349.904904 | -349.895214 | -349.894269 | -349.940954 | 35.34 | -2,058.656226 | -2,071.240919 | -2,083.095192 | -1,918.908089 |
gdb_53087 | CC#CC1=CCCC1O | 3.44166 | 0.89394 | 0.75712 | 1.5044 | 92.3 | -0.2207 | -0.0143 | 0.2063 | 1,553.3221 | 0.158409 | -385.886797 | -385.877039 | -385.876095 | -385.923509 | 34.511 | -1,910.960688 | -1,921.724977 | -1,932.393885 | -1,784.7429 |
gdb_122503 | OCCCC1CC1C=O | 4.21569 | 0.57058 | 0.52667 | 2.7772 | 81.67 | -0.2452 | -0.0166 | 0.2286 | 2,052.2564 | 0.18059 | -424.219752 | -424.209462 | -424.208518 | -424.25629 | 36.327 | -1,982.874474 | -1,995.081407 | -2,006.936307 | -1,842.920514 |
gdb_112836 | CCC1CC(C)C2OC12 | 2.88986 | 1.14924 | 0.93513 | 1.744 | 85.01 | -0.253 | 0.0877 | 0.3407 | 1,370.1286 | 0.20618 | -388.299757 | -388.290566 | -388.289622 | -388.333613 | 35.393 | -2,169.411565 | -2,184.085863 | -2,197.126755 | -2,014.659688 |
gdb_50388 | O=CC1CN=C(N1)C#N | 3.10735 | 1.21912 | 0.97808 | 5.304 | 69.44 | -0.26 | -0.0588 | 0.2012 | 1,155.5277 | 0.101605 | -432.891046 | -432.883175 | -432.882231 | -432.924187 | 27.91 | -1,468.157079 | -1,475.660832 | -1,483.36476 | -1,372.201541 |
gdb_47291 | N=C1CCNC(=O)CO1 | 3.10156 | 1.32739 | 0.99326 | 2.7773 | 70.93 | -0.2487 | 0.0025 | 0.2512 | 1,154.1257 | 0.13802 | -455.180544 | -455.172396 | -455.171452 | -455.21391 | 30.264 | -1,661.405379 | -1,671.400969 | -1,680.883885 | -1,545.58667 |
gdb_85968 | [NH3+]C1(CC(O)C1)C([O-])=O | 3.27768 | 1.16671 | 1.01096 | 4.7155 | 67.69 | -0.2489 | 0.0153 | 0.2642 | 1,185.6385 | 0.147909 | -476.241126 | -476.232422 | -476.231478 | -476.274452 | 33.352 | -1,711.349447 | -1,721.884696 | -1,731.960608 | -1,588.872241 |
gdb_98928 | CNC(=O)CC(=O)C#C | 3.72152 | 0.87975 | 0.74017 | 2.3762 | 76.1 | -0.2474 | -0.0774 | 0.17 | 1,485.3874 | 0.121294 | -437.896943 | -437.886936 | -437.885991 | -437.933809 | 33.96 | -1,632.38999 | -1,640.331116 | -1,649.220409 | -1,525.761151 |
gdb_81362 | CC1C2CC1C(O)C=C2 | 2.46204 | 1.60421 | 1.27836 | 1.6976 | 82.69 | -0.2391 | 0.0081 | 0.2472 | 1,090.5109 | 0.18431 | -387.086143 | -387.078034 | -387.07709 | -387.118157 | 33.018 | -2,035.709477 | -2,049.285634 | -2,061.140534 | -1,893.17269 |
gdb_62063 | OC(COC1CC1)C#N | 4.5111 | 0.78839 | 0.73195 | 3.2941 | 73.67 | -0.2607 | 0.0075 | 0.2683 | 1,535.5672 | 0.145592 | -439.058651 | -439.049026 | -439.048082 | -439.094587 | 34.063 | -1,733.520595 | -1,743.478536 | -1,753.554448 | -1,612.937211 |
gdb_76040 | CC1C(C#N)C1(O)C=O | 2.41641 | 1.26174 | 1.13686 | 1.8504 | 71.8 | -0.2689 | -0.0548 | 0.2142 | 1,143.3362 | 0.121209 | -437.897765 | -437.888265 | -437.88732 | -437.932115 | 33.524 | -1,632.905802 | -1,641.165076 | -1,650.054368 | -1,524.69815 |
gdb_132774 | c1c(c(c(cn1)F)N)N | 2.33983 | 1.81708 | 1.02609 | 3.4813 | 72.61 | -0.2118 | -0.0015 | 0.2103 | 1,068.1445 | 0.114889 | -458.148417 | -458.14078 | -458.139836 | -458.180169 | 29.911 | -1,532.757248 | -1,541.296391 | -1,549.593315 | -1,429.331843 |
gdb_1368 | C#CCC(=O)C=O | 6.73046 | 1.56457 | 1.27919 | 0.572 | 53.76 | -0.2571 | -0.1038 | 0.1533 | 848.8185 | 0.074512 | -343.232602 | -343.225157 | -343.224213 | -343.264881 | 24.902 | -1,172.495546 | -1,177.60096 | -1,183.527155 | -1,101.60711 |
gdb_10896 | CC1C(=O)C2OC12C | 3.10386 | 1.95702 | 1.50925 | 3.2038 | 65.25 | -0.2382 | -0.0263 | 0.2119 | 884.0201 | 0.1282 | -383.725714 | -383.717794 | -383.71685 | -383.757763 | 29.141 | -1,577.394474 | -1,586.645211 | -1,595.535759 | -1,470.492668 |
gdb_53727 | CC(=O)C#CC(C)(C)C | 3.12398 | 0.72201 | 0.67705 | 3.5664 | 91.08 | -0.2513 | -0.0432 | 0.2081 | 1,794.3431 | 0.17793 | -387.097433 | -387.086036 | -387.085092 | -387.136745 | 39.958 | -2,042.794054 | -2,054.306961 | -2,066.161861 | -1,904.836827 |
gdb_67001 | CC12C3CN(CC1=O)C23 | 2.53565 | 2.00774 | 1.39111 | 2.4692 | 75.28 | -0.219 | -0.0139 | 0.2051 | 960.0743 | 0.148688 | -401.930352 | -401.922915 | -401.921971 | -401.96201 | 29.46 | -1,789.687671 | -1,801.019228 | -1,811.09514 | -1,666.675827 |
gdb_97736 | CC1C(O)C1C#CCO | 2.85985 | 0.81787 | 0.76528 | 2.2569 | 82.09 | -0.2452 | 0.0214 | 0.2666 | 1,578.6862 | 0.156492 | -422.974495 | -422.963853 | -422.962909 | -423.012026 | 36.909 | -1,829.316119 | -1,839.525063 | -1,850.193971 | -1,703.356238 |
gdb_13204 | OCC(=O)C1CCO1 | 4.23775 | 1.33721 | 1.13871 | 3.4037 | 61.09 | -0.255 | -0.0327 | 0.2223 | 1,043.9925 | 0.129096 | -420.864344 | -420.856177 | -420.855233 | -420.898294 | 28.414 | -1,527.710194 | -1,536.805309 | -1,545.695857 | -1,421.745259 |
gdb_118059 | CCCC(C)C(C)CC | 3.18214 | 0.67929 | 0.59603 | 0.0571 | 100.34 | -0.2901 | 0.0848 | 0.3749 | 2,058.9359 | 0.273215 | -354.776036 | -354.763681 | -354.762737 | -354.814253 | 45.21 | -2,603.928917 | -2,621.94972 | -2,638.548588 | -2,412.056745 |
gdb_108379 | CCC12CCC1C2C#C | 2.28039 | 1.36563 | 1.08216 | 1.0239 | 89.18 | -0.2378 | 0.0518 | 0.2896 | 1,241.3657 | 0.181437 | -349.902247 | -349.892975 | -349.892031 | -349.936129 | 35.626 | -2,056.988935 | -2,069.835926 | -2,081.690826 | -1,915.880358 |
gdb_60126 | CC(C)OC1C(C)C1O | 2.64253 | 1.06547 | 0.91615 | 2.2405 | 82.82 | -0.2264 | 0.0695 | 0.2959 | 1,423.9672 | 0.202395 | -425.406569 | -425.395629 | -425.394685 | -425.443332 | 39.804 | -2,099.761203 | -2,113.33736 | -2,126.378252 | -1,946.577471 |
gdb_97392 | CN=CNC1=NCCO1 | 6.18067 | 0.72701 | 0.6585 | 1.7625 | 82.19 | -0.2224 | 0.0089 | 0.2314 | 1,700.9641 | 0.148554 | -435.292487 | -435.283331 | -435.282387 | -435.327703 | 31.706 | -1,719.37968 | -1,729.631295 | -1,739.707207 | -1,597.984299 |
gdb_10862 | CC1CCC(O)CO1 | 3.4023 | 1.64998 | 1.41365 | 1.8827 | 70.69 | -0.2452 | 0.0762 | 0.3215 | 975.9177 | 0.178446 | -386.157319 | -386.149427 | -386.148483 | -386.18909 | 31.052 | -1,847.545256 | -1,860.367775 | -1,871.630306 | -1,713.727079 |
gdb_86510 | CN1CC(C1)C#CC=O | 5.37894 | 0.59448 | 0.58258 | 3.4294 | 87.34 | -0.2291 | -0.0604 | 0.1688 | 1,904.5982 | 0.145875 | -401.898181 | -401.888624 | -401.88768 | -401.934955 | 32.835 | -1,769.500079 | -1,779.501317 | -1,789.577229 | -1,649.698571 |
gdb_103851 | CCC1(C)CC1C1CO1 | 2.76865 | 1.0987 | 0.91708 | 1.5757 | 86.38 | -0.2554 | 0.086 | 0.3415 | 1,396.6112 | 0.204269 | -388.263409 | -388.253428 | -388.252484 | -388.298289 | 37.392 | -2,146.602867 | -2,160.781433 | -2,173.822325 | -1,992.49356 |
gdb_60682 | CC(C=O)(C=O)C1CC1 | 2.13183 | 1.37027 | 1.22714 | 2.3784 | 76.35 | -0.2492 | -0.0525 | 0.1968 | 1,152.3151 | 0.15565 | -423.028252 | -423.018402 | -423.017457 | -423.063316 | 35.135 | -1,863.049121 | -1,873.755052 | -1,884.423332 | -1,735.541174 |
gdb_75882 | CC1(C)COC(=N)C1O | 2.39624 | 1.56918 | 1.2147 | 2.4832 | 75.64 | -0.2674 | 0.0202 | 0.2876 | 1,105.9906 | 0.170491 | -440.314408 | -440.305249 | -440.304304 | -440.347649 | 35.194 | -1,893.667795 | -1,905.69526 | -1,916.956536 | -1,758.022312 |
gdb_87080 | CC1OC1(C)C#CC#C | 4.43357 | 0.71095 | 0.66943 | 1.9215 | 93.95 | -0.2426 | -0.0252 | 0.2174 | 1,694.7172 | 0.131672 | -384.624314 | -384.614358 | -384.613414 | -384.659306 | 35.95 | -1,746.592863 | -1,755.4558 | -1,764.938716 | -1,632.666721 |
gdb_33924 | C#CC12CN1C=NCC2 | 3.50095 | 1.35842 | 1.16263 | 2.0677 | 79.54 | -0.2407 | -0.0072 | 0.2335 | 1,074.0437 | 0.136687 | -380.813078 | -380.805324 | -380.80438 | -380.845054 | 30.45 | -1,704.168862 | -1,714.412946 | -1,723.895862 | -1,587.989963 |
gdb_46850 | N=C1N2CC2CNC1=O | 2.70732 | 1.81827 | 1.18249 | 5.4025 | 71.03 | -0.2464 | -0.0384 | 0.2079 | 1,002.6661 | 0.127409 | -434.076196 | -434.068886 | -434.067941 | -434.108039 | 28.211 | -1,583.997751 | -1,593.630642 | -1,602.519934 | -1,473.856744 |
gdb_39751 | C1NC11C2C3COC1C23 | 3.21496 | 1.68495 | 1.48547 | 0.9912 | 74.42 | -0.2328 | 0.084 | 0.3167 | 938.5608 | 0.150149 | -401.883295 | -401.876587 | -401.875643 | -401.914202 | 27.704 | -1,760.15898 | -1,771.947992 | -1,782.023904 | -1,636.675876 |
gdb_86343 | CN1CC(O)C1C1CO1 | 2.1577 | 1.59636 | 1.07164 | 1.0314 | 75.31 | -0.2235 | 0.0693 | 0.2928 | 1,170.6347 | 0.169978 | -440.227023 | -440.217914 | -440.21697 | -440.261001 | 33.812 | -1,838.832921 | -1,850.891761 | -1,862.153665 | -1,703.649912 |
gdb_83192 | OC1C2COC(=N)OC12 | 3.20728 | 1.45363 | 1.25259 | 3.273 | 65.65 | -0.2569 | 0.0427 | 0.2996 | 1,011.1697 | 0.125534 | -475.006701 | -474.999243 | -474.998299 | -475.038847 | 28.775 | -1,564.58827 | -1,574.128289 | -1,583.018209 | -1,454.741565 |
gdb_120100 | COCC1C2C3NC3C12 | 4.04397 | 0.95935 | 0.87981 | 2.2095 | 79.52 | -0.2113 | 0.0701 | 0.2814 | 1,387.179 | 0.170505 | -403.034689 | -403.026215 | -403.02527 | -403.068244 | 32.37 | -1,854.817458 | -1,867.275394 | -1,878.53667 | -1,719.625036 |
gdb_76569 | OC1C(O)C11OCC=C1 | 3.08443 | 1.29242 | 1.2525 | 3.0028 | 71.9 | -0.21 | 0.0052 | 0.2152 | 1,074.5935 | 0.135276 | -458.92866 | -458.92055 | -458.919606 | -458.961283 | 31.163 | -1,664.221011 | -1,674.241075 | -1,683.723991 | -1,548.296254 |
gdb_46678 | O=C1OCC2C3CC12N3 | 2.97543 | 1.7811 | 1.36794 | 4.7495 | 68.82 | -0.2487 | -0.0044 | 0.2443 | 931.0851 | 0.126982 | -437.814585 | -437.808151 | -437.807207 | -437.845336 | 26.111 | -1,580.709604 | -1,590.89282 | -1,599.78274 | -1,470.243547 |
gdb_2785 | COC1CCC1=O | 4.30035 | 2.30349 | 1.60696 | 2.1314 | 58.19 | -0.2268 | -0.026 | 0.2009 | 771.7741 | 0.123559 | -345.646864 | -345.639549 | -345.638604 | -345.678501 | 25.703 | -1,431.76344 | -1,440.50464 | -1,448.802192 | -1,333.730219 |
gdb_56494 | NC(C#N)C(C#C)C#N | 2.18364 | 1.41068 | 0.88854 | 5.3832 | 72.37 | -0.2876 | -0.0085 | 0.2791 | 1,219.4991 | 0.099261 | -395.697967 | -395.688474 | -395.68753 | -395.732704 | 33.134 | -1,483.674122 | -1,490.160683 | -1,497.864611 | -1,388.976111 |
gdb_130889 | c1nc(c(=O)[nH]n1)C=O | 2.88004 | 1.56858 | 1.0155 | 3.2459 | 66.52 | -0.256 | -0.1251 | 0.1308 | 1,045.1636 | 0.078619 | -468.829668 | -468.822514 | -468.82157 | -468.861952 | 25.387 | -1,293.308599 | -1,299.484543 | -1,306.002479 | -1,209.930223 |
gdb_25445 | c1nc(=O)ncn1C=O | 5.37772 | 1.11543 | 0.92381 | 5.3599 | 66.48 | -0.2708 | -0.0889 | 0.1819 | 1,131.5988 | 0.078801 | -468.866057 | -468.858992 | -468.858048 | -468.898921 | 24.887 | -1,316.143024 | -1,322.374816 | -1,328.892752 | -1,233.128604 |
gdb_9062 | CC(CCC#N)C=O | 4.5409 | 0.86675 | 0.767 | 3.5094 | 70.04 | -0.2615 | -0.0358 | 0.2257 | 1,414.8522 | 0.139958 | -363.892314 | -363.882985 | -363.882041 | -363.927824 | 31.444 | -1,669.666535 | -1,678.921665 | -1,688.405208 | -1,558.198973 |
gdb_106941 | OCC12CC1C(=O)CO2 | 3.8589 | 1.13692 | 1.01493 | 0.8736 | 68.92 | -0.2448 | -0.027 | 0.2178 | 1,171.1474 | 0.135254 | -458.960574 | -458.952312 | -458.951368 | -458.993789 | 30.939 | -1,684.247334 | -1,694.172016 | -1,703.654932 | -1,568.694061 |
gdb_16355 | CC1NC(=O)C11CO1 | 2.63303 | 2.30732 | 1.4269 | 4.3072 | 62.35 | -0.2473 | 0.0113 | 0.2586 | 875.2968 | 0.117905 | -399.794792 | -399.787117 | -399.786173 | -399.826867 | 27.893 | -1,472.137369 | -1,480.652666 | -1,488.950218 | -1,371.629252 |
gdb_123444 | C(C1CN1)N1C=CC=N1 | 5.26557 | 0.96216 | 0.84228 | 1.7394 | 78.43 | -0.2393 | 0.0202 | 0.2595 | 1,347.0473 | 0.150835 | -398.115728 | -398.107949 | -398.107005 | -398.149058 | 28.974 | -1,745.13767 | -1,756.253991 | -1,766.329903 | -1,622.81483 |
gdb_5122 | Cc1c(ccn1C)O | 3.298 | 2.01219 | 1.26956 | 1.5699 | 72.14 | -0.1756 | 0.0515 | 0.2271 | 946.7891 | 0.141495 | -363.897709 | -363.888925 | -363.88798 | -363.931155 | 31.174 | -1,673.051946 | -1,682.649068 | -1,692.131984 | -1,560.289206 |
gdb_55226 | CC(=O)C1COC(=N)O1 | 3.04933 | 1.30908 | 1.0497 | 1.8552 | 66.04 | -0.2553 | -0.0377 | 0.2177 | 1,133.9981 | 0.123418 | -475.060225 | -475.051725 | -475.050781 | -475.094667 | 30.099 | -1,598.175062 | -1,607.061217 | -1,615.951137 | -1,489.769117 |
gdb_43038 | O=C1C2OC3C2C13C#C | 2.96154 | 1.66121 | 1.22161 | 3.3686 | 70.31 | -0.2342 | -0.0171 | 0.217 | 966.0653 | 0.087396 | -419.331518 | -419.324419 | -419.323475 | -419.363053 | 27.429 | -1,426.870125 | -1,433.971017 | -1,441.081949 | -1,337.260585 |
gdb_105595 | CCC1(COC1=N)C=O | 1.77796 | 1.68181 | 1.2149 | 2.1886 | 73.38 | -0.2612 | -0.0413 | 0.2199 | 1,130.0128 | 0.146111 | -439.093246 | -439.084004 | -439.08306 | -439.127828 | 32.934 | -1,755.229269 | -1,765.427546 | -1,775.503458 | -1,633.796238 |
gdb_45379 | N=C1NC2CNC12C#N | 2.21043 | 1.82761 | 1.27492 | 5.918 | 72.5 | -0.2513 | -0.0109 | 0.2404 | 999.7495 | 0.114122 | -412.952477 | -412.94479 | -412.943846 | -412.984666 | 29.078 | -1,494.434646 | -1,502.942413 | -1,511.239337 | -1,391.144155 |
gdb_94829 | OC1COC2(CC2)C=C1 | 3.94106 | 1.15549 | 1.01093 | 1.6077 | 79.41 | -0.228 | 0.014 | 0.2421 | 1,209.1248 | 0.159376 | -423.010159 | -423.001898 | -423.000954 | -423.042828 | 32.479 | -1,851.6956 | -1,863.398643 | -1,874.067551 | -1,722.68477 |
gdb_26072 | NC(C#N)C1=COC=C1 | 3.33314 | 1.19058 | 0.91074 | 2.2582 | 70.59 | -0.2365 | 0.0024 | 0.2388 | 1,204.0149 | 0.114378 | -416.833894 | -416.82591 | -416.824966 | -416.867129 | 29.268 | -1,580.897856 | -1,589.219881 | -1,597.516805 | -1,478.62393 |
gdb_99149 | COC(=O)CC1CC1C | 4.09711 | 0.74608 | 0.68884 | 1.5511 | 80.08 | -0.264 | 0.0192 | 0.2832 | 1,714.7945 | 0.180603 | -424.252092 | -424.241741 | -424.240797 | -424.289021 | 36.309 | -2,003.168115 | -2,015.33677 | -2,027.19167 | -1,863.459512 |
gdb_5443 | C#Cc1c([nH]cn1)N | 3.6654 | 1.96552 | 1.28334 | 4.4709 | 70.03 | -0.1947 | 0.0181 | 0.2128 | 879.4269 | 0.096821 | -357.647094 | -357.639836 | -357.638892 | -357.678279 | 27.348 | -1,355.598908 | -1,362.59877 | -1,369.71033 | -1,267.799103 |
gdb_123004 | C1CC1(CCCCO)O | 4.68157 | 0.54382 | 0.52801 | 2.1819 | 82.92 | -0.2532 | 0.0721 | 0.3253 | 2,134.8799 | 0.203556 | -425.407194 | -425.396351 | -425.395407 | -425.444029 | 39.368 | -2,100.153396 | -2,113.790422 | -2,126.831314 | -1,947.014845 |
gdb_52590 | CC#CC(C#N)C1CN1 | 2.60941 | 0.98601 | 0.79417 | 3.3537 | 81.14 | -0.2574 | 0.0115 | 0.2689 | 1,475.2429 | 0.134749 | -380.82515 | -380.815349 | -380.814405 | -380.862046 | 33.394 | -1,711.744151 | -1,720.703724 | -1,730.18664 | -1,598.652596 |
gdb_118759 | CCOC1(CN(C1)C)C | 2.91838 | 0.95622 | 0.84042 | 1.4896 | 87.71 | -0.2051 | 0.0828 | 0.288 | 1,541.5902 | 0.214761 | -405.521158 | -405.510532 | -405.509588 | -405.556925 | 39.148 | -2,159.395893 | -2,174.057641 | -2,187.691529 | -1,998.849598 |
gdb_72765 | CC12CCC1=CC1CC21 | 2.66088 | 1.70695 | 1.44943 | 0.4362 | 88.17 | -0.2166 | 0.0196 | 0.2361 | 1,024.2307 | 0.184161 | -349.928361 | -349.920708 | -349.919764 | -349.959797 | 32.035 | -2,073.375705 | -2,087.238634 | -2,099.093534 | -1,930.732241 |
gdb_64326 | CC1(CCCC(=O)C1)C | 2.34317 | 1.39266 | 1.12763 | 2.9764 | 85.19 | -0.2325 | -0.0088 | 0.2237 | 1,218.8849 | 0.205852 | -388.342983 | -388.333689 | -388.332745 | -388.37648 | 36.56 | -2,196.536269 | -2,211.145933 | -2,224.186825 | -2,041.559116 |
gdb_86355 | CC1OC(C)C1CC#N | 2.54468 | 1.19337 | 0.9099 | 3.0808 | 79.15 | -0.2556 | 0.0324 | 0.288 | 1,314.1163 | 0.169784 | -403.157218 | -403.147591 | -403.146646 | -403.192203 | 34.907 | -1,931.705508 | -1,943.439926 | -1,954.701203 | -1,797.410424 |
gdb_65543 | OC1(CC2CC1C2)C#C | 2.90139 | 1.51667 | 1.31031 | 1.0614 | 80.74 | -0.2541 | 0.0367 | 0.2908 | 1,039.9338 | 0.1596 | -385.843239 | -385.835253 | -385.834308 | -385.875199 | 32.588 | -1,883.627651 | -1,895.503886 | -1,906.172167 | -1,754.42794 |
gdb_116096 | COC1CCNC(=O)O1 | 2.68959 | 1.32611 | 0.9307 | 4.4462 | 69.58 | -0.2533 | 0.0555 | 0.3087 | 1,241.5971 | 0.148561 | -476.268968 | -476.260189 | -476.259245 | -476.303135 | 31.568 | -1,728.820553 | -1,739.308738 | -1,749.38465 | -1,606.871081 |
gdb_100554 | CCC(O)C(=O)N1CC1 | 2.70461 | 1.12384 | 0.84331 | 3.6933 | 77.23 | -0.2564 | -0.0096 | 0.2468 | 1,395.6314 | 0.169369 | -440.284832 | -440.274984 | -440.27404 | -440.320599 | 35.384 | -1,875.108589 | -1,886.7037 | -1,897.965604 | -1,741.048193 |
gdb_67116 | OC12C3NC11COC2C31 | 2.71219 | 2.08795 | 1.78253 | 2.332 | 67.69 | -0.2348 | 0.0636 | 0.2984 | 828.7314 | 0.125804 | -437.756282 | -437.749866 | -437.748922 | -437.786638 | 26.815 | -1,544.123946 | -1,554.318458 | -1,563.208378 | -1,433.410024 |
gdb_110227 | CC12CC(=O)N1C2CO | 2.17951 | 1.56581 | 1.08552 | 3.9926 | 72.29 | -0.2501 | -0.0158 | 0.2342 | 1,150.0893 | 0.1461 | -439.06537 | -439.056415 | -439.055471 | -439.099249 | 33.189 | -1,737.736828 | -1,748.1152 | -1,758.191112 | -1,615.862658 |
gdb_125527 | CC1=NN2C3CC3C2=C1 | 4.98854 | 1.27444 | 1.1529 | 2.4792 | 80.12 | -0.2286 | 0.0039 | 0.2325 | 1,091.29 | 0.137786 | -380.828898 | -380.821688 | -380.820744 | -380.860572 | 28.115 | -1,714.096054 | -1,724.681504 | -1,734.16442 | -1,597.727648 |
gdb_88909 | OC1CC1CC#CC=O | 6.00978 | 0.55178 | 0.52962 | 5.0817 | 81.06 | -0.2602 | -0.0547 | 0.2056 | 1,994.2355 | 0.133227 | -421.78181 | -421.772007 | -421.771063 | -421.819038 | 33.577 | -1,708.747168 | -1,717.705486 | -1,727.188402 | -1,595.968113 |
gdb_108524 | OCC12COC1CCO2 | 2.69423 | 1.49639 | 1.21584 | 1.9505 | 70.17 | -0.2539 | 0.0721 | 0.326 | 1,077.4974 | 0.160244 | -460.146294 | -460.138182 | -460.137238 | -460.179166 | 30.969 | -1,800.445685 | -1,812.241599 | -1,822.910507 | -1,671.306216 |
gdb_125429 | CC1=NC(=NO1)C1CN1 | 5.73665 | 0.97461 | 0.89013 | 2.6154 | 72.08 | -0.2481 | -0.0259 | 0.2222 | 1,301.4575 | 0.125287 | -434.052263 | -434.044179 | -434.043234 | -434.086054 | 28.64 | -1,568.979578 | -1,578.126777 | -1,587.016069 | -1,460.060958 |
gdb_93374 | CC1NCC(=O)C2OC12 | 3.18943 | 1.4041 | 1.08229 | 3.7622 | 72.67 | -0.2293 | -0.0328 | 0.1965 | 1,119.074 | 0.147932 | -439.080196 | -439.07209 | -439.071146 | -439.112941 | 30.958 | -1,747.040277 | -1,757.951403 | -1,768.027315 | -1,624.454511 |
gdb_12921 | CCC1C2CCC12C | 3.21798 | 1.52635 | 1.27788 | 0.2374 | 82.47 | -0.2384 | 0.0895 | 0.3279 | 1,094.4639 | 0.200266 | -313.052652 | -313.043949 | -313.043005 | -313.085559 | 33.343 | -2,054.874857 | -2,068.966826 | -2,081.41535 | -1,908.910616 |
gdb_61148 | CN(CC#N)C(=N)C#N | 3.20949 | 1.0302 | 0.90173 | 3.3429 | 73.79 | -0.2658 | -0.0604 | 0.2054 | 1,269.6141 | 0.1121 | -413.003185 | -412.993731 | -412.992787 | -413.038775 | 32.019 | -1,526.254373 | -1,533.653331 | -1,541.950255 | -1,425.098039 |
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