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_84158 | CC1=CC(O)C(=O)CC1 | 2.63048 | 1.35728 | 0.97707 | 3.3408 | 78.26 | -0.2443 | -0.0236 | 0.2207 | 1,230.2017 | 0.159022 | -423.066927 | -423.058179 | -423.057235 | -423.100309 | 33.225 | -1,887.318031 | -1,898.715477 | -1,909.384385 | -1,758.754615 |
gdb_61997 | CC(OCC(C)=O)C#C | 3.63268 | 0.81494 | 0.79701 | 1.6422 | 78.45 | -0.2379 | -0.0196 | 0.2183 | 1,504.5131 | 0.154032 | -422.996733 | -422.98599 | -422.985046 | -423.034077 | 37.542 | -1,843.270664 | -1,853.41623 | -1,864.085138 | -1,717.193439 |
gdb_124363 | CC(=O)Nc1conn1 | 5.16772 | 0.99341 | 0.83766 | 3.7378 | 66.09 | -0.2462 | -0.042 | 0.2042 | 1,285.6717 | 0.100184 | -470.016013 | -470.007831 | -470.006887 | -470.050273 | 28.534 | -1,409.899144 | -1,417.207114 | -1,424.911042 | -1,314.389764 |
gdb_61629 | CN1CC1CC(O)C#N | 3.11746 | 0.86152 | 0.78919 | 2.8165 | 76.96 | -0.2367 | 0.0077 | 0.2444 | 1,492.5533 | 0.1578 | -419.176556 | -419.166803 | -419.165858 | -419.211867 | 35.126 | -1,795.236106 | -1,806.002277 | -1,816.670558 | -1,667.522964 |
gdb_131957 | Cc1c(c[nH]n1)N(=O)=O | 2.77532 | 1.60636 | 1.02384 | 4.2433 | 68.13 | -0.2785 | -0.0736 | 0.2049 | 1,069.6369 | 0.101961 | -469.953415 | -469.945779 | -469.944835 | -469.986023 | 27.592 | -1,370.618335 | -1,378.268925 | -1,385.972853 | -1,274.072311 |
gdb_28877 | Cc1ccnc(c1N)O | 2.38161 | 1.81022 | 1.0362 | 1.9843 | 80.02 | -0.197 | -0.0026 | 0.1945 | 1,113.2393 | 0.13793 | -418.087679 | -418.079502 | -418.078558 | -418.119911 | 31.988 | -1,739.807608 | -1,749.785629 | -1,759.268545 | -1,623.533328 |
gdb_70560 | OC12CC1CNC(=O)C2 | 2.69826 | 1.50641 | 1.14094 | 3.8731 | 71.54 | -0.2306 | 0.0343 | 0.2648 | 1,085.3725 | 0.148906 | -439.110129 | -439.102072 | -439.101128 | -439.142617 | 31.682 | -1,765.823504 | -1,776.765378 | -1,786.84129 | -1,643.076468 |
gdb_71115 | CC12CC3C(C=C1)N3C2 | 2.92226 | 1.86203 | 1.59517 | 1.3981 | 81.94 | -0.2238 | 0.014 | 0.2378 | 937.1186 | 0.174196 | -366.020806 | -366.013881 | -366.012937 | -366.051399 | 29.84 | -1,982.781603 | -1,996.212178 | -2,007.474082 | -1,845.986523 |
gdb_20455 | C1NC1C1=NOC=C1 | 6.27816 | 1.41069 | 1.255 | 2.2809 | 63.53 | -0.2556 | -0.0079 | 0.2477 | 934.7158 | 0.109153 | -378.685005 | -378.678558 | -378.677614 | -378.716182 | 23.84 | -1,391.31672 | -1,399.714045 | -1,407.418601 | -1,296.878498 |
gdb_30277 | CC1CNC2=C1N=CO2 | 3.03834 | 1.62013 | 1.10867 | 2.3936 | 74.49 | -0.1917 | 0.0165 | 0.2082 | 1,069.5766 | 0.138915 | -418.025694 | -418.018279 | -418.017335 | -418.057707 | 28.465 | -1,700.911463 | -1,711.367645 | -1,720.850561 | -1,584.499758 |
gdb_71524 | CC12CN3C1CC23C#N | 2.51691 | 1.59249 | 1.45604 | 4.6093 | 77.9 | -0.2531 | 0.0016 | 0.2547 | 996.0342 | 0.136125 | -380.792863 | -380.785171 | -380.784227 | -380.824832 | 29.818 | -1,691.483767 | -1,701.766757 | -1,711.249673 | -1,575.300476 |
gdb_110788 | OCC1C2CC(=N)OC12 | 2.62079 | 1.37945 | 1.17083 | 2.6527 | 72.17 | -0.2545 | 0.0194 | 0.2739 | 1,110.8619 | 0.148846 | -439.080493 | -439.072337 | -439.071393 | -439.114086 | 30.825 | -1,747.226647 | -1,758.106398 | -1,768.18231 | -1,625.173009 |
gdb_56865 | CC(C#N)C1CC(=N)O1 | 2.66707 | 1.24805 | 1.05234 | 5.0048 | 73.69 | -0.2746 | 0.0187 | 0.2933 | 1,190.0933 | 0.135571 | -418.026041 | -418.017263 | -418.016319 | -418.060046 | 31.787 | -1,701.129208 | -1,710.730096 | -1,720.213012 | -1,585.967502 |
gdb_22671 | OCC1CC(C=C1)=NO | 5.2595 | 0.81105 | 0.73287 | 1.8871 | 80.71 | -0.2178 | -0.025 | 0.1928 | 1,503.2097 | 0.147245 | -439.054471 | -439.045461 | -439.044517 | -439.088836 | 33.164 | -1,730.897608 | -1,741.241466 | -1,751.317378 | -1,609.328407 |
gdb_76894 | CC1C(C)C2CCCC12 | 2.10016 | 1.67749 | 1.31659 | 0.1387 | 90.57 | -0.2684 | 0.0689 | 0.3373 | 1,155.3466 | 0.231521 | -352.369296 | -352.360472 | -352.359528 | -352.402099 | 35.853 | -2,349.381146 | -2,366.063473 | -2,380.290357 | -2,180.853564 |
gdb_69163 | CC12CN1C(=O)C2(C)O | 2.1187 | 1.77583 | 1.40539 | 3.4278 | 72.09 | -0.2375 | -0.0147 | 0.2228 | 1,024.8577 | 0.144829 | -439.070576 | -439.061259 | -439.060314 | -439.10407 | 34.66 | -1,741.00364 | -1,751.154853 | -1,761.230138 | -1,618.887879 |
gdb_108510 | CCC12COCC1CO2 | 2.73952 | 1.44222 | 1.19984 | 2.2095 | 77.42 | -0.2427 | 0.076 | 0.3187 | 1,137.0154 | 0.183474 | -424.220603 | -424.212163 | -424.211218 | -424.253609 | 32.423 | -1,983.408484 | -1,996.776309 | -2,008.630581 | -1,841.238163 |
gdb_111889 | CC1=CC(CO)C2NC12 | 2.72902 | 1.24207 | 0.95474 | 2.3356 | 81.16 | -0.2301 | 0.0136 | 0.2437 | 1,279.6735 | 0.171608 | -403.12769 | -403.118866 | -403.117922 | -403.161176 | 33.621 | -1,913.176422 | -1,925.41473 | -1,936.676634 | -1,777.940702 |
gdb_40318 | C1OC1C1(CC1)N1CC1 | 3.12558 | 1.24946 | 1.06777 | 1.6098 | 78.75 | -0.2257 | 0.0867 | 0.3124 | 1,194.3428 | 0.170214 | -403.069575 | -403.061036 | -403.060091 | -403.103016 | 32.789 | -1,876.708737 | -1,889.125885 | -1,900.387161 | -1,741.444779 |
gdb_96389 | CC1CCCOC1C#C | 1.97655 | 1.67654 | 1.19233 | 1.3382 | 83.35 | -0.2512 | 0.0382 | 0.2894 | 1,155.6247 | 0.182859 | -387.070556 | -387.061635 | -387.060691 | -387.103638 | 34.904 | -2,025.928494 | -2,038.995114 | -2,050.850014 | -1,884.061887 |
gdb_69081 | CC12CC1(CCC2)C#C | 2.45363 | 1.54934 | 1.16572 | 0.9315 | 89.44 | -0.232 | 0.053 | 0.2849 | 1,147.4662 | 0.182491 | -349.938176 | -349.929348 | -349.928404 | -349.970948 | 35.243 | -2,079.534706 | -2,092.660311 | -2,104.515211 | -1,937.729594 |
gdb_16877 | O=C1CNC2CC2N1 | 4.15262 | 1.89984 | 1.43562 | 3.9315 | 65.3 | -0.218 | 0.0345 | 0.2525 | 854.9288 | 0.133545 | -379.933611 | -379.926925 | -379.925981 | -379.964384 | 26.355 | -1,546.976602 | -1,557.001059 | -1,565.891606 | -1,438.913905 |
gdb_74709 | CC1=CC2CC(C2)OC1 | 2.8864 | 1.50714 | 1.20084 | 1.1516 | 84.42 | -0.228 | 0.0191 | 0.247 | 1,119.5558 | 0.184126 | -387.078593 | -387.07059 | -387.069646 | -387.110703 | 32.221 | -2,030.971784 | -2,044.614457 | -2,056.469357 | -1,888.495238 |
gdb_20999 | Cn1cc(cn1)C#N | 7.04793 | 1.30121 | 1.10608 | 5.3067 | 68.17 | -0.259 | -0.019 | 0.24 | 1,001.9556 | 0.097678 | -357.683842 | -357.676739 | -357.675795 | -357.716136 | 24.646 | -1,378.658608 | -1,385.755735 | -1,392.867295 | -1,291.554712 |
gdb_70017 | CC12CC1C1CCOC21 | 3.11585 | 1.49099 | 1.29588 | 1.4445 | 81.2 | -0.2316 | 0.0817 | 0.3133 | 1,078.9113 | 0.184351 | -387.069013 | -387.061025 | -387.060081 | -387.101419 | 31.578 | -2,024.960248 | -2,038.612334 | -2,050.467234 | -1,882.669445 |
gdb_109068 | OCC1=NC2CC3C2N13 | 4.01938 | 1.3192 | 1.18965 | 3.477 | 71.82 | -0.2534 | -0.0083 | 0.245 | 1,057.4099 | 0.137554 | -417.96212 | -417.954913 | -417.953968 | -417.993869 | 28.204 | -1,661.018206 | -1,671.60491 | -1,681.087198 | -1,544.440839 |
gdb_33139 | COCc1c[nH]cc1N | 3.35318 | 1.07786 | 0.85237 | 1.2867 | 80.36 | -0.1728 | 0.0523 | 0.2251 | 1,365.0407 | 0.160252 | -419.22375 | -419.214434 | -419.21349 | -419.257873 | 34.528 | -1,824.850765 | -1,835.891159 | -1,846.560067 | -1,696.392143 |
gdb_90550 | CC1OC2C(OC12)C=O | 4.2811 | 1.11391 | 1.01891 | 2.1796 | 69.56 | -0.2467 | -0.0357 | 0.211 | 1,181.7954 | 0.134073 | -458.923892 | -458.915676 | -458.914732 | -458.957264 | 29.913 | -1,661.229049 | -1,671.182596 | -1,680.665512 | -1,545.774295 |
gdb_34964 | N#CC1C2CC3OC1C23 | 3.22046 | 1.5601 | 1.49 | 5.1464 | 71.49 | -0.259 | 0.0199 | 0.2789 | 928.0864 | 0.126364 | -400.710609 | -400.70398 | -400.703036 | -400.741737 | 26.294 | -1,652.139581 | -1,662.20106 | -1,671.09098 | -1,542.166118 |
gdb_62745 | CC1(O)C2NC(=N)C12O | 2.6146 | 1.53442 | 1.24473 | 2.6922 | 70.87 | -0.2248 | 0.0068 | 0.2315 | 1,046.8029 | 0.133479 | -455.093355 | -455.084223 | -455.083279 | -455.126517 | 34.741 | -1,606.693496 | -1,616.071618 | -1,625.554534 | -1,490.746776 |
gdb_64061 | CC1(O)CC=CCC=C1 | 2.54514 | 1.42093 | 1.14823 | 1.4355 | 85.56 | -0.2374 | 0.0215 | 0.2589 | 1,167.8111 | 0.182262 | -387.098638 | -387.089539 | -387.088595 | -387.132331 | 35.492 | -2,043.550202 | -2,056.505125 | -2,068.360025 | -1,902.067003 |
gdb_39217 | C1C2CCC3OC3C1O2 | 2.50591 | 2.02181 | 1.53133 | 0.3334 | 72.86 | -0.2427 | 0.058 | 0.3007 | 931.4944 | 0.162291 | -422.996939 | -422.990084 | -422.98914 | -423.027895 | 28.326 | -1,843.399931 | -1,855.985252 | -1,866.65416 | -1,713.314178 |
gdb_60017 | CC(C)CC(C)OC=O | 2.11871 | 0.91671 | 0.7558 | 3.9684 | 83.85 | -0.2742 | 0.0094 | 0.2837 | 1,643.3301 | 0.202268 | -425.467665 | -425.456421 | -425.455477 | -425.505392 | 39.674 | -2,138.099493 | -2,151.484888 | -2,164.52578 | -1,985.52068 |
gdb_65478 | C1CC1(CC2(CC2)O)O | 3.07682 | 1.1156 | 1.00235 | 2.3331 | 78.21 | -0.236 | 0.0596 | 0.2956 | 1,282.5598 | 0.180829 | -424.192739 | -424.183424 | -424.18248 | -424.226894 | 36.596 | -1,965.923574 | -1,978.742327 | -1,990.597227 | -1,824.47426 |
gdb_64942 | CC1(CN1)C#CCC#N | 3.96494 | 0.65592 | 0.64844 | 3.8886 | 82.79 | -0.2525 | 0.0138 | 0.2664 | 1,765.3613 | 0.134731 | -380.82778 | -380.818209 | -380.817265 | -380.864628 | 33.6 | -1,713.394499 | -1,722.4984 | -1,731.981316 | -1,600.272824 |
gdb_100276 | CCC(O)(C[NH3+])C([O-])=O | 2.1582 | 1.44538 | 1.06574 | 4.8072 | 71.13 | -0.2439 | 0.0171 | 0.261 | 1,207.9879 | 0.169936 | -477.458766 | -477.448756 | -477.447812 | -477.49364 | 37.159 | -1,847.577886 | -1,859.070714 | -1,870.332618 | -1,712.701102 |
gdb_32118 | CNc1cncc(n1)N | 3.63342 | 1.1862 | 0.90089 | 2.6256 | 83.55 | -0.1936 | -0.0161 | 0.1776 | 1,267.1727 | 0.138249 | -414.247118 | -414.238622 | -414.237677 | -414.280183 | 31.94 | -1,678.981906 | -1,688.759123 | -1,698.241412 | -1,562.87015 |
gdb_10394 | CCC1(CO)CCO1 | 2.35944 | 1.96577 | 1.35907 | 2.3902 | 70.28 | -0.2452 | 0.0727 | 0.3179 | 1,006.4553 | 0.17648 | -386.125787 | -386.11698 | -386.116036 | -386.159178 | 32.528 | -1,827.758642 | -1,840.00699 | -1,851.269522 | -1,694.95703 |
gdb_23792 | FC1=CC(=N)N=NN1 | 4.15359 | 1.87912 | 1.29379 | 3.8983 | 58.5 | -0.234 | -0.0667 | 0.1673 | 823.7703 | 0.07245 | -434.831863 | -434.825488 | -434.824544 | -434.862822 | 23.329 | -1,089.703264 | -1,095.478857 | -1,101.404424 | -1,014.655698 |
gdb_10943 | CC12CC1C(C2)C=O | 4.62109 | 1.29051 | 1.19345 | 3.1903 | 73.28 | -0.2447 | -0.0194 | 0.2253 | 1,056.4174 | 0.152896 | -347.790089 | -347.782206 | -347.781262 | -347.822483 | 29.532 | -1,754.123598 | -1,765.175287 | -1,775.251826 | -1,634.323345 |
gdb_118764 | COCC1(O)CC(C)C1 | 2.66749 | 1.01197 | 0.85981 | 1.9846 | 82.83 | -0.2475 | 0.0787 | 0.3262 | 1,479.8141 | 0.203661 | -425.410834 | -425.400505 | -425.399561 | -425.446331 | 38.358 | -2,102.437529 | -2,116.397094 | -2,129.437986 | -1,948.459371 |
gdb_125254 | Cc1cc(n[nH]1)NC=N | 3.80381 | 1.05889 | 0.83261 | 1.2433 | 80.22 | -0.1991 | 0.0192 | 0.2183 | 1,349.2837 | 0.1381 | -414.22239 | -414.213618 | -414.212674 | -414.256649 | 31.689 | -1,663.464863 | -1,673.068888 | -1,682.551804 | -1,548.102354 |
gdb_47613 | O=C1OCCN2CCC12 | 2.34107 | 1.99435 | 1.2067 | 3.4255 | 71.53 | -0.2218 | 0.0097 | 0.2314 | 1,022.8077 | 0.150017 | -439.097769 | -439.090367 | -439.089423 | -439.129912 | 28.523 | -1,758.067492 | -1,769.420385 | -1,779.496297 | -1,635.103966 |
gdb_119885 | CCCC1=CCOCC1 | 4.06206 | 0.79201 | 0.71194 | 1.4273 | 89.31 | -0.2322 | 0.0269 | 0.2591 | 1,680.5464 | 0.206406 | -388.307087 | -388.297553 | -388.296608 | -388.342128 | 35.51 | -2,174.011206 | -2,188.470268 | -2,201.510532 | -2,020.002927 |
gdb_6216 | CC1(C)CC(O)CO1 | 3.24225 | 1.73111 | 1.55822 | 1.5732 | 70.67 | -0.239 | 0.0694 | 0.3084 | 938.9974 | 0.175992 | -386.154833 | -386.146192 | -386.145248 | -386.187561 | 33.012 | -1,845.985268 | -1,858.337783 | -1,869.600315 | -1,712.767618 |
gdb_84170 | CC1=CN(C(=O)NC1)C | 2.94198 | 1.34422 | 0.93882 | 3.3003 | 81.66 | -0.1977 | 0.0174 | 0.2151 | 1,252.9557 | 0.160142 | -419.268841 | -419.259418 | -419.258474 | -419.30404 | 33.528 | -1,853.145774 | -1,864.119023 | -1,874.787932 | -1,725.362351 |
gdb_14440 | CC12CC3OCC1C23 | 4.21159 | 2.01331 | 1.74489 | 1.7531 | 70.62 | -0.2351 | 0.0941 | 0.3291 | 816.0808 | 0.15555 | -347.781856 | -347.77525 | -347.774306 | -347.812151 | 26.785 | -1,748.957317 | -1,760.810334 | -1,770.886874 | -1,627.839922 |
gdb_31749 | COc1cc(oc1)CO | 4.86951 | 0.87015 | 0.75234 | 2.1541 | 72.58 | -0.2075 | 0.0182 | 0.2257 | 1,476.4021 | 0.13531 | -458.968397 | -458.959516 | -458.958572 | -459.002594 | 31.982 | -1,689.156337 | -1,698.692591 | -1,708.175507 | -1,574.219278 |
gdb_44299 | O=C1NC2C3C4C2C1N34 | 3.89519 | 1.78441 | 1.56825 | 4.5978 | 66.94 | -0.239 | 0.0068 | 0.2458 | 838.2793 | 0.116113 | -416.7737 | -416.767918 | -416.766973 | -416.803676 | 24.318 | -1,543.12558 | -1,552.829379 | -1,561.125675 | -1,438.806601 |
gdb_4399 | NC1=CC=CC(=N)O1 | 3.6306 | 2.07212 | 1.32044 | 4.6664 | 72.29 | -0.189 | -0.0253 | 0.1637 | 871.2372 | 0.108979 | -378.762269 | -378.75545 | -378.754506 | -378.793013 | 26.665 | -1,439.800575 | -1,447.964467 | -1,455.669023 | -1,345.090642 |
gdb_9250 | COC(C)C#CC=O | 5.78987 | 0.78395 | 0.7134 | 3.8917 | 73.95 | -0.2666 | -0.0613 | 0.2052 | 1,538.7771 | 0.126662 | -383.703261 | -383.693583 | -383.692639 | -383.739203 | 31.687 | -1,563.305014 | -1,571.452591 | -1,580.343138 | -1,458.846101 |
gdb_68415 | OC12CC(C1)CC21CN1 | 2.54511 | 1.84511 | 1.42465 | 2.5997 | 78.14 | -0.2326 | 0.0665 | 0.2991 | 987.7082 | 0.173116 | -403.113511 | -403.10593 | -403.104986 | -403.144976 | 31.575 | -1,904.278972 | -1,917.297274 | -1,928.559178 | -1,767.775057 |
gdb_60198 | CC(C)CC1CN1C=O | 2.7394 | 0.89581 | 0.78827 | 3.6636 | 84.41 | -0.2486 | 0.0043 | 0.253 | 1,561.2123 | 0.192425 | -404.35184 | -404.341643 | -404.340699 | -404.387725 | 36.918 | -2,053.489945 | -2,066.643788 | -2,079.091684 | -1,906.388657 |
gdb_114775 | CCC1OC2CC3C2C13 | 3.40633 | 1.31165 | 1.2462 | 1.5375 | 81.14 | -0.2344 | 0.0874 | 0.3218 | 1,128.0063 | 0.184313 | -387.068239 | -387.06048 | -387.059535 | -387.100476 | 31.242 | -2,024.474556 | -2,038.270341 | -2,050.124614 | -1,882.077704 |
gdb_8980 | C(C#N)NC(=N)C=O | 7.26914 | 0.89288 | 0.80185 | 1.6284 | 62.39 | -0.2667 | -0.0867 | 0.18 | 1,289.5449 | 0.094469 | -394.795658 | -394.7873 | -394.786355 | -394.829764 | 27.954 | -1,312.148302 | -1,318.457277 | -1,325.568209 | -1,225.925428 |
gdb_101941 | [NH3+]CC(N1CC1)C([O-])=O | 2.39222 | 0.71022 | 0.62391 | 2.3879 | 75.47 | -0.2173 | 0.0267 | 0.244 | 1,837.5082 | 0.151864 | -456.352558 | -456.339077 | -456.338133 | -456.395734 | 41.693 | -1,769.003092 | -1,777.429283 | -1,788.098191 | -1,645.969285 |
gdb_115962 | OCC1CCC2COC12 | 3.05218 | 1.25078 | 1.02261 | 0.5577 | 77.54 | -0.2438 | 0.0803 | 0.3241 | 1,219.351 | 0.184259 | -424.218532 | -424.210078 | -424.209134 | -424.25181 | 32.319 | -1,982.108913 | -1,995.467952 | -2,007.322852 | -1,840.109274 |
gdb_41060 | C1OC23CC4C5C2N5C134 | 3.27485 | 2.20717 | 1.91553 | 2.1206 | 69.3 | -0.2257 | 0.0435 | 0.2692 | 775.9921 | 0.126324 | -400.592739 | -400.587026 | -400.586082 | -400.622383 | 24.656 | -1,578.175095 | -1,588.811372 | -1,597.701292 | -1,467.270409 |
gdb_9415 | CCC(C)CCOC | 5.60517 | 0.71327 | 0.6661 | 0.9714 | 83.28 | -0.2493 | 0.0828 | 0.332 | 1,788.4206 | 0.221134 | -351.405818 | -351.394926 | -351.393981 | -351.442446 | 38.018 | -2,139.471228 | -2,153.966058 | -2,167.599946 | -1,982.214962 |
gdb_85317 | CC1NC(=O)N2CCC12 | 2.41087 | 1.7991 | 1.18751 | 4.4875 | 75.33 | -0.2359 | 0.0537 | 0.2896 | 1,069.7036 | 0.161789 | -419.240477 | -419.232432 | -419.231487 | -419.273164 | 30.857 | -1,835.347108 | -1,847.185066 | -1,857.853346 | -1,705.987383 |
gdb_61300 | CC(CC#C)CN1CC1 | 4.41703 | 0.69351 | 0.67357 | 1.3772 | 89.49 | -0.2348 | 0.0553 | 0.2901 | 1,745.6184 | 0.191807 | -367.150664 | -367.140363 | -367.139419 | -367.186525 | 37.838 | -2,063.926047 | -2,077.015257 | -2,089.463153 | -1,917.065723 |
gdb_111371 | COC1C2CC2C1C#C | 2.02447 | 1.77736 | 1.14525 | 1.109 | 81.44 | -0.2383 | 0.0446 | 0.2829 | 1,128.8899 | 0.157852 | -385.813484 | -385.80461 | -385.803666 | -385.846976 | 33.546 | -1,864.95612 | -1,876.275128 | -1,886.944036 | -1,736.717754 |
gdb_94519 | CN1CCC1C(=O)C#C | 2.44329 | 1.41315 | 0.94618 | 2.9478 | 79.89 | -0.2211 | -0.0582 | 0.1629 | 1,231.7722 | 0.145177 | -401.896952 | -401.887539 | -401.886595 | -401.932198 | 33.673 | -1,768.72887 | -1,778.82047 | -1,788.896382 | -1,647.968528 |
gdb_45006 | N=C1CC2CN2C(=O)O1 | 2.52748 | 1.84266 | 1.23033 | 3.5359 | 67.36 | -0.2756 | -0.0202 | 0.2554 | 981.6733 | 0.11376 | -453.963405 | -453.956123 | -453.955178 | -453.995899 | 27.344 | -1,525.491322 | -1,534.25323 | -1,542.549526 | -1,422.496387 |
gdb_79276 | OC1C2C3OC1(C=O)C23 | 2.76107 | 1.67126 | 1.35889 | 4.0453 | 65.1 | -0.2497 | -0.0426 | 0.2071 | 949.0062 | 0.111409 | -457.693768 | -457.686483 | -457.685539 | -457.725702 | 27.996 | -1,517.166787 | -1,525.92744 | -1,534.224364 | -1,414.180638 |
gdb_119784 | CCOC1=NC2CC1C2 | 4.88112 | 0.94079 | 0.90694 | 1.0429 | 81.16 | -0.2313 | 0.0315 | 0.2628 | 1,388.5611 | 0.172516 | -403.131391 | -403.123246 | -403.122302 | -403.164755 | 31.172 | -1,915.498833 | -1,928.16322 | -1,939.425124 | -1,780.186557 |
gdb_51785 | N=COC1CCC2CC12 | 4.082 | 0.96702 | 0.86241 | 3.5818 | 81.64 | -0.2513 | 0.0298 | 0.2812 | 1,380.0817 | 0.1726 | -403.148245 | -403.139891 | -403.138946 | -403.182421 | 31.551 | -1,926.07487 | -1,938.608107 | -1,949.869383 | -1,791.272131 |
gdb_1257 | CC(=O)OC=NC | 8.80026 | 1.2574 | 1.11536 | 0.455 | 59.47 | -0.2618 | -0.0183 | 0.2435 | 1,036.5637 | 0.110723 | -361.750275 | -361.742143 | -361.741199 | -361.783306 | 26.801 | -1,348.050602 | -1,355.389947 | -1,363.09513 | -1,257.269502 |
gdb_71877 | OC12CC3CC(=CC1)C23 | 2.91282 | 1.89442 | 1.44014 | 1.5455 | 80.63 | -0.2193 | 0.0004 | 0.2197 | 944.2097 | 0.160451 | -385.839191 | -385.83209 | -385.831146 | -385.869987 | 30.154 | -1,881.087494 | -1,893.519075 | -1,904.187983 | -1,751.157363 |
gdb_6830 | CC1(COC1=NC)C | 3.26238 | 1.53756 | 1.37528 | 1.9874 | 74.51 | -0.2459 | 0.0364 | 0.2824 | 1,028.9754 | 0.163745 | -365.068235 | -365.059022 | -365.058078 | -365.102105 | 32.635 | -1,779.715925 | -1,790.820952 | -1,801.490488 | -1,653.848288 |
gdb_115202 | OCC1OCC(=O)C=C1 | 4.214 | 1.01806 | 0.85363 | 1.8671 | 72.53 | -0.2431 | -0.0642 | 0.1789 | 1,298.4403 | 0.135931 | -458.977701 | -458.969415 | -458.968471 | -459.011003 | 30.823 | -1,694.99468 | -1,704.904302 | -1,714.387218 | -1,579.496001 |
gdb_12732 | CC1CC2CCC12C | 2.60624 | 2.02151 | 1.66111 | 0.1664 | 81.38 | -0.2547 | 0.0819 | 0.3366 | 951.9178 | 0.200286 | -313.056242 | -313.047865 | -313.046921 | -313.088666 | 32.776 | -2,057.127614 | -2,071.424152 | -2,083.872675 | -1,910.860286 |
gdb_10474 | CC#CC1(CC1)C#N | 3.35865 | 1.27252 | 1.00095 | 4.4186 | 75.87 | -0.2502 | 0.0149 | 0.2652 | 1,176.1277 | 0.117383 | -325.505 | -325.496337 | -325.495393 | -325.539897 | 29.883 | -1,563.641986 | -1,571.53856 | -1,579.836111 | -1,465.416748 |
gdb_24379 | c1[nH]c2c(n1)CC=CC2 | 3.53326 | 1.60225 | 1.11731 | 3.3553 | 79.05 | -0.2069 | 0.0287 | 0.2355 | 1,044.9118 | 0.140382 | -380.932175 | -380.925344 | -380.9244 | -380.963345 | 27.361 | -1,778.903301 | -1,789.726577 | -1,799.209493 | -1,662.21863 |
gdb_62975 | CC1(C)C2NC2C1C#N | 2.23286 | 1.59611 | 1.2782 | 5.4347 | 79.58 | -0.2482 | 0.0293 | 0.2775 | 1,083.9195 | 0.158919 | -382.046892 | -382.038146 | -382.037202 | -382.079832 | 33.589 | -1,850.546631 | -1,861.945332 | -1,872.61424 | -1,721.601689 |
gdb_132519 | Cc1ccc(cc1N)F | 3.07582 | 1.28342 | 0.91145 | 2.6344 | 80.21 | -0.2031 | 0.0084 | 0.2115 | 1,217.6494 | 0.136553 | -426.049942 | -426.041841 | -426.040896 | -426.082163 | 31.9 | -1,768.171642 | -1,778.197981 | -1,787.68027 | -1,652.28579 |
gdb_133104 | CCc1cnccc1F | 2.73469 | 1.43034 | 1.01054 | 1.2736 | 77.57 | -0.2572 | -0.017 | 0.2402 | 1,163.5803 | 0.137013 | -426.042876 | -426.034962 | -426.034018 | -426.075705 | 29.677 | -1,763.737664 | -1,773.881347 | -1,783.364263 | -1,648.233337 |
gdb_10832 | CC1CNC(=O)OC1 | 4.80337 | 1.49795 | 1.19897 | 5.384 | 64.82 | -0.2497 | 0.0564 | 0.306 | 992.9949 | 0.144031 | -401.055753 | -401.048042 | -401.047098 | -401.087968 | 28.317 | -1,635.550125 | -1,645.819938 | -1,655.303481 | -1,521.758898 |
gdb_127933 | CN=c1cnc(n[nH]1)O | 5.07819 | 1.07175 | 0.88992 | 0.2057 | 75.43 | -0.2101 | -0.0738 | 0.1362 | 1,241.8951 | 0.113634 | -450.128266 | -450.120269 | -450.119324 | -450.160859 | 29.7 | -1,468.067973 | -1,476.380585 | -1,484.676881 | -1,364.774972 |
gdb_108589 | COC12CCCC1C2C | 2.3422 | 1.39854 | 1.18293 | 1.0453 | 85.22 | -0.2362 | 0.079 | 0.3152 | 1,213.8703 | 0.205844 | -388.284386 | -388.274777 | -388.273833 | -388.318743 | 36.015 | -2,159.766124 | -2,174.178123 | -2,187.219015 | -2,005.328629 |
gdb_60921 | CC(C=O)C1C(C)C1C | 2.08531 | 1.25579 | 0.93819 | 2.6935 | 86.52 | -0.2396 | -0.0163 | 0.2233 | 1,371.5827 | 0.202691 | -388.295447 | -388.284407 | -388.283463 | -388.332437 | 39.197 | -2,166.707001 | -2,180.221035 | -2,193.261927 | -2,013.921737 |
gdb_49035 | O=CC12COC1C2C#N | 2.6255 | 1.42745 | 1.10925 | 3.5885 | 68.33 | -0.275 | -0.0608 | 0.2142 | 1,066.8963 | 0.099911 | -436.656729 | -436.64891 | -436.647966 | -436.689494 | 28.03 | -1,481.996163 | -1,489.533174 | -1,497.237102 | -1,386.164871 |
gdb_130327 | C#CCc1c(non1)N | 3.21265 | 1.28809 | 0.99582 | 4.3464 | 68.65 | -0.2466 | -0.0319 | 0.2147 | 1,129.2144 | 0.100388 | -432.794823 | -432.786747 | -432.785803 | -432.827739 | 30.005 | -1,407.776281 | -1,415.151394 | -1,422.855322 | -1,311.679553 |
gdb_113732 | CCC1OC1C(O)C#C | 3.39635 | 0.86954 | 0.77563 | 1.2626 | 78.69 | -0.2603 | 0.022 | 0.2822 | 1,524.8566 | 0.155542 | -422.963785 | -422.953451 | -422.952506 | -423.000048 | 36.784 | -1,822.595498 | -1,832.997715 | -1,843.665995 | -1,695.839935 |
gdb_113188 | CC(C)C1(O)CC1CO | 2.1619 | 1.20417 | 0.9948 | 2.7369 | 81.95 | -0.2551 | 0.0641 | 0.3193 | 1,344.0335 | 0.202914 | -425.411216 | -425.400347 | -425.399403 | -425.446701 | 40.65 | -2,102.677237 | -2,116.297948 | -2,129.33884 | -1,948.691549 |
gdb_119444 | COCC12CC1C(=N)O2 | 4.66268 | 0.89882 | 0.8546 | 3.4275 | 75.4 | -0.2588 | 0.0213 | 0.2801 | 1,398.0038 | 0.146343 | -439.041853 | -439.03304 | -439.032095 | -439.076154 | 31.973 | -1,722.979699 | -1,733.447177 | -1,743.522461 | -1,601.370338 |
gdb_125289 | CC1=Cc2ncnn2C1 | 5.13943 | 1.2785 | 1.03703 | 4.2696 | 78.38 | -0.228 | -0.0343 | 0.1937 | 1,114.6608 | 0.127528 | -396.971458 | -396.964361 | -396.963416 | -397.003014 | 26.872 | -1,654.949566 | -1,664.716744 | -1,673.606036 | -1,544.884487 |
gdb_49057 | O=CC12OCC1OC2=O | 2.21365 | 1.86366 | 1.33829 | 4.4577 | 58.73 | -0.2694 | -0.0666 | 0.2028 | 947.186 | 0.087565 | -493.688163 | -493.680628 | -493.679684 | -493.721054 | 26.475 | -1,377.316367 | -1,384.142409 | -1,391.253341 | -1,288.045681 |
gdb_35867 | N#CC1COCC11CC1 | 2.09203 | 1.77197 | 1.17131 | 4.2482 | 75.42 | -0.2694 | 0.0281 | 0.2975 | 1,085.912 | 0.148958 | -401.949399 | -401.941329 | -401.940385 | -401.982792 | 30.337 | -1,801.639835 | -1,812.574179 | -1,822.650091 | -1,679.716719 |
gdb_39579 | C1C=CC2CN=COC12 | 3.4502 | 1.56587 | 1.12891 | 2.1641 | 76.65 | -0.2423 | 0.0086 | 0.2509 | 1,049.5973 | 0.151397 | -401.965526 | -401.958736 | -401.957791 | -401.996568 | 27.596 | -1,811.759673 | -1,823.497228 | -1,833.572513 | -1,688.361283 |
gdb_103036 | OCC1(C#C)C2CC1C2 | 2.41009 | 1.63289 | 1.14928 | 1.4861 | 82.04 | -0.2577 | 0.0371 | 0.2949 | 1,104.8592 | 0.159079 | -385.792876 | -385.784542 | -385.783598 | -385.825581 | 33.021 | -1,852.024415 | -1,863.682277 | -1,874.351185 | -1,723.292199 |
gdb_56487 | CC(C#C)C(C#C)C#C | 2.10338 | 1.40647 | 0.87569 | 0.5013 | 85.82 | -0.2575 | 0.0242 | 0.2817 | 1,294.464 | 0.130874 | -347.446788 | -347.436556 | -347.435612 | -347.481796 | 37.628 | -1,771.869553 | -1,780.559925 | -1,790.042841 | -1,658.209475 |
gdb_64106 | CC1(O)COC(=N)OC1 | 3.4113 | 1.21412 | 1.11607 | 4.7133 | 69.42 | -0.2515 | 0.0427 | 0.2941 | 1,142.5159 | 0.147427 | -476.233096 | -476.224493 | -476.223549 | -476.266608 | 32.718 | -1,706.31055 | -1,716.909177 | -1,726.985089 | -1,583.95006 |
gdb_65178 | OC1(CC1)C1CC1C#N | 2.72379 | 1.33312 | 1.1204 | 3.8969 | 76.89 | -0.2623 | 0.023 | 0.2853 | 1,140.2966 | 0.147203 | -401.93589 | -401.927351 | -401.926407 | -401.969101 | 32.885 | -1,793.162816 | -1,803.802858 | -1,813.87877 | -1,671.125493 |
gdb_75082 | NC1=NCC(=O)N1C=N | 2.32408 | 1.82706 | 1.03377 | 4.6213 | 70.99 | -0.2418 | -0.0266 | 0.2152 | 1,080.8071 | 0.114237 | -450.174114 | -450.166084 | -450.16514 | -450.206895 | 29.627 | -1,496.838006 | -1,505.12991 | -1,513.426834 | -1,393.662976 |
gdb_73847 | CC1=C(C=CC=CC1)C | 2.3166 | 1.6455 | 1.05621 | 0.6146 | 95.49 | -0.2053 | -0.0236 | 0.1817 | 1,199.8643 | 0.182997 | -349.986146 | -349.977121 | -349.976176 | -350.01964 | 34.567 | -2,109.636312 | -2,122.638299 | -2,134.492571 | -1,968.284262 |
gdb_126624 | CCCn1c(ccn1)O | 3.15414 | 1.0762 | 0.85785 | 2.6524 | 78.35 | -0.2133 | 0.0411 | 0.2545 | 1,381.1794 | 0.159947 | -419.232911 | -419.223682 | -419.222737 | -419.268361 | 33.299 | -1,830.599375 | -1,841.694362 | -1,852.362642 | -1,702.973457 |
gdb_28983 | c1cc(c(nc1)N)C#N | 3.07479 | 1.54144 | 1.02696 | 2.7167 | 79.93 | -0.2313 | -0.0546 | 0.1767 | 1,069.4504 | 0.103954 | -395.818234 | -395.810764 | -395.80982 | -395.850107 | 28.254 | -1,559.142747 | -1,566.898758 | -1,574.602686 | -1,462.64755 |
gdb_99027 | CC(C)(C)CC(=O)NC | 2.99433 | 0.9151 | 0.85131 | 3.2986 | 87.17 | -0.2395 | 0.0331 | 0.2726 | 1,538.0239 | 0.21472 | -405.598568 | -405.587024 | -405.58608 | -405.635993 | 41.765 | -2,207.971365 | -2,222.05706 | -2,235.690948 | -2,048.46548 |
gdb_29184 | Cc1cc(=O)[nH]cc1N | 3.05685 | 1.35313 | 0.945 | 5.241 | 81.06 | -0.1885 | -0.0281 | 0.1604 | 1,197.4375 | 0.137884 | -418.081087 | -418.072806 | -418.071862 | -418.113558 | 32.043 | -1,735.671069 | -1,745.583828 | -1,755.066744 | -1,619.546763 |
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