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_126546 | CCCc1nc(no1)O | 5.44714 | 0.78702 | 0.73199 | 3.4878 | 71.01 | -0.2597 | -0.0155 | 0.2442 | 1,555.1719 | 0.135968 | -455.163933 | -455.155178 | -455.154233 | -455.19904 | 31.141 | -1,650.981827 | -1,660.596519 | -1,670.078808 | -1,536.255611 |
gdb_11192 | O=C1OCC(O1)C#N | 4.49909 | 1.58472 | 1.37407 | 4.6964 | 51.3 | -0.3177 | -0.0237 | 0.294 | 846.587 | 0.073188 | -434.585489 | -434.578976 | -434.578032 | -434.61702 | 22.388 | -1,204.80724 | -1,210.496864 | -1,216.422431 | -1,130.443658 |
gdb_119509 | OCCC12CC1C1CC21 | 3.84168 | 0.92939 | 0.86238 | 1.1272 | 81.99 | -0.2059 | 0.078 | 0.2839 | 1,413.26 | 0.182153 | -387.011592 | -387.002816 | -387.001871 | -387.045322 | 34.067 | -1,988.928054 | -2,002.085662 | -2,013.939935 | -1,847.468072 |
gdb_91942 | CC1CN2CC2C1(C)O | 2.02403 | 1.73159 | 1.42751 | 2.7876 | 80.32 | -0.2263 | 0.0681 | 0.2944 | 1,080.7553 | 0.194175 | -404.330879 | -404.321859 | -404.320914 | -404.36369 | 36.081 | -2,040.336728 | -2,054.22915 | -2,066.676419 | -1,891.306478 |
gdb_38419 | C1C2CC3(CCC3)OC12 | 3.69086 | 1.27819 | 1.26443 | 1.1556 | 81.23 | -0.2248 | 0.084 | 0.3088 | 1,112.3945 | 0.184252 | -387.073138 | -387.065522 | -387.064578 | -387.105092 | 31.238 | -2,027.548722 | -2,041.434242 | -2,053.289142 | -1,884.974285 |
gdb_124928 | CC1=C(C)C(=N)ON=N1 | 2.32487 | 1.84861 | 1.04298 | 3.0379 | 77.55 | -0.2507 | -0.0871 | 0.1636 | 1,102.2 | 0.121887 | -434.041286 | -434.03228 | -434.031336 | -434.076749 | 31.744 | -1,562.091412 | -1,570.660047 | -1,579.549967 | -1,454.221987 |
gdb_77254 | CC1N(CC=O)C1(C)C | 2.62201 | 0.96372 | 0.87597 | 3.1195 | 84.07 | -0.2281 | -0.0199 | 0.2082 | 1,460.8639 | 0.189677 | -404.335127 | -404.324135 | -404.32319 | -404.371872 | 39.059 | -2,043.002387 | -2,055.657361 | -2,068.104629 | -1,896.440757 |
gdb_29285 | NC1=CNC(=N1)C1CN1 | 3.9523 | 1.09916 | 0.91719 | 2.8547 | 77.79 | -0.1833 | 0.0278 | 0.2111 | 1,260.1439 | 0.139147 | -414.199524 | -414.191366 | -414.190422 | -414.23261 | 30.842 | -1,649.116242 | -1,659.105558 | -1,668.588474 | -1,533.017665 |
gdb_26429 | CC(C=O)C1=NC=CO1 | 3.23175 | 1.16964 | 0.9586 | 2.1647 | 71.99 | -0.2435 | -0.0369 | 0.2066 | 1,214.9906 | 0.123638 | -437.928381 | -437.919873 | -437.918928 | -437.963511 | 29.66 | -1,652.117618 | -1,660.99938 | -1,669.888673 | -1,544.399423 |
gdb_106857 | COC12CC1(NC2)C#C | 2.15502 | 1.60512 | 1.11302 | 1.4949 | 81.22 | -0.2004 | 0.0272 | 0.2276 | 1,141.7979 | 0.145866 | -401.848856 | -401.839879 | -401.838935 | -401.882648 | 33.796 | -1,738.548197 | -1,748.913391 | -1,758.989303 | -1,616.875457 |
gdb_94369 | CC1COC11CC2NC12 | 2.88249 | 1.43997 | 1.24078 | 0.8763 | 78.41 | -0.2296 | 0.0705 | 0.3001 | 1,099.0794 | 0.171165 | -403.084734 | -403.076503 | -403.075559 | -403.117783 | 31.927 | -1,886.221145 | -1,898.831566 | -1,910.09347 | -1,750.711204 |
gdb_98489 | CCC(=O)C1(CN1)C#N | 2.36774 | 1.34282 | 0.93223 | 2.97 | 74.43 | -0.2809 | -0.047 | 0.2339 | 1,255.8553 | 0.134623 | -418.017158 | -418.007886 | -418.006942 | -418.051783 | 32.949 | -1,695.555046 | -1,704.845944 | -1,714.32886 | -1,580.782395 |
gdb_69386 | OC12CC1C(C=O)=CC2 | 3.44646 | 1.17626 | 0.99928 | 4.1362 | 76.93 | -0.2472 | -0.0565 | 0.1907 | 1,184.8786 | 0.135255 | -421.833736 | -421.825696 | -421.824752 | -421.866235 | 30.934 | -1,741.3312 | -1,751.395817 | -1,760.878733 | -1,625.584655 |
gdb_27564 | Cc1cc(ccn1)C#N | 3.54289 | 1.1917 | 0.89668 | 2.6089 | 82.44 | -0.2732 | -0.0714 | 0.2018 | 1,229.0881 | 0.114421 | -379.754415 | -379.746618 | -379.745674 | -379.787442 | 28.316 | -1,667.699921 | -1,676.139917 | -1,684.436841 | -1,565.551496 |
gdb_51916 | C#CCCN=CNC=O | 4.85306 | 0.58743 | 0.52739 | 2.0017 | 83.03 | -0.2496 | -0.0239 | 0.2257 | 1,972.4758 | 0.134165 | -417.999841 | -417.990111 | -417.989167 | -418.03547 | 33.984 | -1,684.688473 | -1,693.691972 | -1,703.174888 | -1,570.54584 |
gdb_121430 | CCCN=C(C)OC=O | 3.08025 | 0.71086 | 0.60206 | 4.3942 | 81.29 | -0.2568 | -0.0169 | 0.2399 | 1,864.334 | 0.16744 | -440.322218 | -440.311334 | -440.31039 | -440.360186 | 36.731 | -1,898.56864 | -1,909.513652 | -1,920.775556 | -1,765.889392 |
gdb_115889 | COC1OCC2CC12O | 2.5244 | 1.50877 | 1.13642 | 0.2553 | 71.72 | -0.2566 | 0.0816 | 0.3382 | 1,131.2394 | 0.158588 | -460.141883 | -460.133121 | -460.132177 | -460.17527 | 32.902 | -1,797.677743 | -1,809.065776 | -1,819.734684 | -1,668.861441 |
gdb_8618 | C#CC(C=O)(C#C)O | 2.29155 | 1.92477 | 1.57238 | 2.8078 | 63.1 | -0.2627 | -0.0459 | 0.2168 | 876.8758 | 0.078054 | -381.254472 | -381.245644 | -381.2447 | -381.287786 | 30.904 | -1,282.371117 | -1,287.497866 | -1,294.016429 | -1,203.005034 |
gdb_128857 | COCCn1ncnn1 | 6.03343 | 0.72675 | 0.69892 | 3.0254 | 71.09 | -0.2727 | -0.0255 | 0.2472 | 1,605.6236 | 0.136811 | -451.296152 | -451.287457 | -451.286513 | -451.331372 | 29.374 | -1,573.075329 | -1,582.727045 | -1,592.209961 | -1,458.059832 |
gdb_91798 | CC1C(O)CC2CC12C | 2.22501 | 1.68204 | 1.23737 | 1.4003 | 84.86 | -0.2518 | 0.0699 | 0.3217 | 1,138.7744 | 0.206012 | -388.300802 | -388.291538 | -388.290594 | -388.333856 | 36.819 | -2,170.067312 | -2,184.695801 | -2,197.736693 | -2,014.812172 |
gdb_130131 | NC1=NNC(=O)C(=N)N1 | 3.21582 | 1.46277 | 1.00731 | 4.7169 | 69.49 | -0.2178 | -0.0336 | 0.1842 | 1,084.9728 | 0.104358 | -466.226202 | -466.218595 | -466.217651 | -466.258239 | 29.102 | -1,380.919523 | -1,388.587683 | -1,396.291611 | -1,283.655001 |
gdb_24815 | N=C1C=COC=C1C#N | 3.00441 | 1.52105 | 1.00981 | 6.4818 | 74.68 | -0.2472 | -0.0587 | 0.1885 | 1,069.1582 | 0.091628 | -415.642905 | -415.635826 | -415.634882 | -415.674694 | 26.413 | -1,461.39316 | -1,468.505974 | -1,475.616906 | -1,371.582817 |
gdb_2132 | CC1=CCOC1=O | 3.98079 | 3.15175 | 1.79827 | 4.4336 | 56.43 | -0.2672 | -0.0359 | 0.2313 | 674.492 | 0.102242 | -344.512001 | -344.505657 | -344.504713 | -344.542299 | 22.683 | -1,347.478314 | -1,355.05172 | -1,362.163907 | -1,261.97582 |
gdb_39332 | C1C2CCC3OCOC123 | 2.74701 | 1.85624 | 1.3414 | 1.4647 | 73.81 | -0.2385 | 0.0793 | 0.3177 | 985.0386 | 0.16186 | -423.021813 | -423.014689 | -423.013745 | -423.053449 | 28.622 | -1,859.00859 | -1,871.425111 | -1,882.094019 | -1,729.349543 |
gdb_40120 | C1NC11CC=CC11CN1 | 2.18505 | 2.07081 | 1.2871 | 1.7271 | 80.7 | -0.2292 | 0.0164 | 0.2455 | 1,021.2066 | 0.161256 | -382.023041 | -382.015495 | -382.01455 | -382.054787 | 30.687 | -1,835.579914 | -1,847.731626 | -1,858.399906 | -1,705.885727 |
gdb_7149 | COCC(=O)CCO | 7.31707 | 0.75163 | 0.69337 | 2.1213 | 66.03 | -0.2471 | -0.0122 | 0.2349 | 1,598.0336 | 0.150026 | -422.06938 | -422.059314 | -422.05837 | -422.106172 | 33.167 | -1,656.029509 | -1,665.71009 | -1,675.78663 | -1,538.476993 |
gdb_42916 | O=C1C2CN2C1C1CN1 | 2.91865 | 1.34064 | 1.01645 | 0.9778 | 73.77 | -0.242 | -0.0298 | 0.2122 | 1,158.3567 | 0.136633 | -417.939601 | -417.931827 | -417.930883 | -417.972746 | 29.165 | -1,646.88733 | -1,657.118237 | -1,666.601153 | -1,531.185966 |
gdb_80886 | CC1C2CC1(O)C1CC21 | 2.47448 | 1.71306 | 1.44257 | 1.3435 | 81.08 | -0.2417 | 0.0714 | 0.313 | 1,028.8426 | 0.183945 | -387.050339 | -387.042474 | -387.04153 | -387.081931 | 32.979 | -2,013.242145 | -2,026.971414 | -2,038.826314 | -1,870.440549 |
gdb_105435 | COC1(CN=CO1)C#C | 2.46578 | 1.55589 | 1.24401 | 2.1698 | 71.16 | -0.2619 | 0.0129 | 0.2749 | 1,052.8258 | 0.122548 | -437.852682 | -437.84405 | -437.843105 | -437.886116 | 31.487 | -1,604.615814 | -1,613.419765 | -1,622.309058 | -1,495.833364 |
gdb_82995 | OC1C2OC3CCC2C13 | 3.61161 | 1.58632 | 1.46324 | 1.9839 | 73.02 | -0.2373 | 0.0781 | 0.3154 | 952.5142 | 0.163022 | -423.018762 | -423.012182 | -423.011238 | -423.049361 | 28.057 | -1,857.09406 | -1,869.851946 | -1,880.520854 | -1,726.784286 |
gdb_119361 | CCCC12CC(C1)C2=O | 3.00899 | 1.04771 | 0.9204 | 2.8222 | 83.48 | -0.2351 | 0.0155 | 0.2505 | 1,384.4502 | 0.18227 | -387.070381 | -387.061364 | -387.06042 | -387.104716 | 33.813 | -2,025.81868 | -2,038.825059 | -2,050.679959 | -1,884.738342 |
gdb_15855 | OC1CC(=O)C1C#N | 2.73092 | 2.07528 | 1.35494 | 6.4043 | 59.74 | -0.2697 | -0.0464 | 0.2234 | 873.744 | 0.093936 | -398.607356 | -398.599746 | -398.598802 | -398.639757 | 27.04 | -1,354.862212 | -1,361.641192 | -1,368.752751 | -1,267.929625 |
gdb_61209 | CC(CC#N)C(O)C=O | 4.20937 | 0.79555 | 0.7487 | 3.0542 | 73.2 | -0.2888 | -0.0541 | 0.2347 | 1,489.8217 | 0.144997 | -439.11323 | -439.103329 | -439.102385 | -439.148586 | 34.928 | -1,767.769409 | -1,777.554157 | -1,787.630069 | -1,646.822069 |
gdb_105268 | COC1(CC1C)C1CO1 | 2.19509 | 1.44339 | 1.03269 | 1.8241 | 79.01 | -0.2482 | 0.0854 | 0.3336 | 1,245.8327 | 0.180083 | -424.178428 | -424.168597 | -424.167653 | -424.213088 | 36.004 | -1,956.943292 | -1,969.438252 | -1,981.293152 | -1,815.810871 |
gdb_17014 | C#CC1C2OC1C2=O | 7.06954 | 1.37757 | 1.32728 | 2.3402 | 61.57 | -0.2615 | -0.0228 | 0.2387 | 883.1231 | 0.081628 | -381.233722 | -381.227001 | -381.226057 | -381.264617 | 25.053 | -1,269.350306 | -1,275.799216 | -1,282.317779 | -1,188.466278 |
gdb_111835 | COC1C2CCC=CC12 | 2.38121 | 1.52256 | 1.41614 | 0.8756 | 83.96 | -0.2132 | 0.0278 | 0.241 | 1,085.051 | 0.184235 | -387.080583 | -387.072217 | -387.071273 | -387.11335 | 32.542 | -2,032.220527 | -2,045.635414 | -2,057.490314 | -1,890.156254 |
gdb_6122 | CC1(C)CC(O)C1=O | 3.11663 | 1.65875 | 1.43261 | 2.3574 | 68.14 | -0.244 | -0.0262 | 0.2178 | 961.1701 | 0.151172 | -384.950798 | -384.941792 | -384.940848 | -384.98394 | 32.782 | -1,718.29409 | -1,728.640458 | -1,738.716997 | -1,598.707189 |
gdb_92287 | CC1CC2CN=COC12 | 2.95326 | 1.53425 | 1.21971 | 2.28 | 78.91 | -0.2447 | 0.0316 | 0.2763 | 1,082.9599 | 0.173208 | -403.156312 | -403.14837 | -403.147425 | -403.188889 | 30.831 | -1,931.136985 | -1,943.928756 | -1,955.190032 | -1,795.330859 |
gdb_103826 | CC(C)N1CC1(C)CO | 3.05132 | 0.92476 | 0.86203 | 1.6903 | 86.41 | -0.2256 | 0.0714 | 0.297 | 1,503.7422 | 0.214505 | -405.525712 | -405.514693 | -405.513749 | -405.561386 | 41.018 | -2,162.253569 | -2,176.668706 | -2,190.302594 | -2,001.648916 |
gdb_83721 | OC1C2CCC2CC1=O | 2.49917 | 1.66837 | 1.26182 | 2.72 | 73.86 | -0.2523 | -0.0278 | 0.2246 | 1,045.7218 | 0.160443 | -423.046025 | -423.038146 | -423.037202 | -423.078801 | 30.77 | -1,874.201838 | -1,886.144589 | -1,896.813497 | -1,745.258151 |
gdb_1410 | OC(CC#N)C=O | 8.22326 | 1.39293 | 1.24948 | 4.1242 | 51.87 | -0.2981 | -0.0634 | 0.2347 | 873.592 | 0.088306 | -360.529992 | -360.522703 | -360.521759 | -360.561849 | 24.692 | -1,210.163657 | -1,216.254887 | -1,222.774078 | -1,132.016823 |
gdb_51694 | N=COC1CCC(=O)C1 | 4.52466 | 0.81994 | 0.72256 | 2.761 | 75.32 | -0.247 | -0.0268 | 0.2202 | 1,516.774 | 0.147067 | -439.116298 | -439.107527 | -439.106583 | -439.151259 | 31.565 | -1,769.694607 | -1,780.18844 | -1,790.264352 | -1,648.499401 |
gdb_25218 | c1cnc(=O)c(=O)oc1 | 2.45706 | 1.9208 | 1.31253 | 5.5036 | 64.09 | -0.2673 | -0.0896 | 0.1777 | 921.1374 | 0.077674 | -472.66126 | -472.654143 | -472.653198 | -472.693267 | 25.606 | -1,348.506173 | -1,354.705962 | -1,361.223271 | -1,265.314168 |
gdb_95852 | CC1CNCC(N1)C#N | 2.36769 | 1.37608 | 1.10941 | 3.7424 | 78.88 | -0.2136 | 0.0266 | 0.2402 | 1,187.0696 | 0.173707 | -399.337645 | -399.329004 | -399.32806 | -399.370765 | 33.253 | -1,884.049964 | -1,896.402479 | -1,907.664383 | -1,748.224386 |
gdb_110194 | OCC1C(CC1=O)C=O | 2.63238 | 1.0953 | 0.81612 | 1.6534 | 71.39 | -0.2645 | -0.0425 | 0.2221 | 1,345.1553 | 0.133575 | -458.972526 | -458.963476 | -458.962531 | -459.007219 | 32.205 | -1,691.747321 | -1,701.177527 | -1,710.659815 | -1,577.121507 |
gdb_13658 | OC1CC1C#CC=O | 5.79706 | 0.88035 | 0.81187 | 3.9822 | 73.37 | -0.2576 | -0.0571 | 0.2005 | 1,341.7176 | 0.104992 | -382.497097 | -382.488726 | -382.487782 | -382.531026 | 28.679 | -1,434.277869 | -1,441.468494 | -1,449.17305 | -1,341.926741 |
gdb_31814 | CCc1ncc(cn1)C | 4.57774 | 0.99468 | 0.88526 | 2.0304 | 85.93 | -0.2399 | -0.0329 | 0.207 | 1,383.3165 | 0.160084 | -382.14363 | -382.134561 | -382.133616 | -382.1801 | 32.122 | -1,911.250597 | -1,922.446613 | -1,933.114893 | -1,784.520762 |
gdb_5820 | CC(C#N)C(C)(C)C | 2.63117 | 1.66846 | 1.34778 | 3.9167 | 78.09 | -0.3095 | 0.0366 | 0.346 | 1,043.8339 | 0.186498 | -329.160652 | -329.150801 | -329.149857 | -329.194458 | 36.681 | -1,974.041658 | -1,986.524067 | -1,998.379594 | -1,835.018921 |
gdb_43174 | O=C1C2CCOC1CN2 | 2.22326 | 1.81129 | 1.76255 | 2.5035 | 70.5 | -0.2157 | -0.0203 | 0.1954 | 925.8236 | 0.151128 | -439.092391 | -439.085259 | -439.084315 | -439.123773 | 28.526 | -1,754.692749 | -1,766.215069 | -1,776.290981 | -1,631.251689 |
gdb_99297 | CNC(=O)CCN1CC1 | 5.81198 | 0.61882 | 0.59823 | 2.3688 | 81.89 | -0.2289 | 0.0357 | 0.2646 | 1,915.9171 | 0.181731 | -420.407638 | -420.397267 | -420.396323 | -420.445062 | 35.985 | -1,939.89952 | -1,952.054997 | -1,963.909897 | -1,800.141343 |
gdb_27536 | CC1=NC(=CO1)C1CN1 | 4.10576 | 1.07605 | 0.91319 | 2.3782 | 76.45 | -0.2218 | 0.0029 | 0.2247 | 1,279.74 | 0.137424 | -418.023683 | -418.015573 | -418.014629 | -418.057034 | 29.591 | -1,699.649542 | -1,709.669606 | -1,719.152522 | -1,584.077445 |
gdb_71928 | OC12CN3CC(C13)C2=O | 2.71388 | 1.98355 | 1.40321 | 1.2413 | 68.05 | -0.2312 | -0.0318 | 0.1994 | 911.8873 | 0.124992 | -437.832422 | -437.825382 | -437.824438 | -437.863679 | 27.971 | -1,591.902482 | -1,601.705427 | -1,610.595347 | -1,481.753944 |
gdb_61400 | CC(OC(C)(C)C)C#N | 2.34814 | 1.14454 | 0.94635 | 3.8594 | 83.01 | -0.2755 | 0.0258 | 0.3012 | 1,374.7407 | 0.1901 | -404.36973 | -404.358699 | -404.357754 | -404.405691 | 40.428 | -2,064.716081 | -2,077.346582 | -2,089.79385 | -1,917.662484 |
gdb_126512 | CCCc1c(nn[nH]1)N | 3.1555 | 0.98557 | 0.79688 | 4.328 | 78.89 | -0.2081 | 0.0073 | 0.2154 | 1,460.1213 | 0.160605 | -415.396335 | -415.386955 | -415.386011 | -415.431625 | 33.679 | -1,772.274296 | -1,783.273901 | -1,793.942809 | -1,644.187787 |
gdb_81336 | CC1C2CC1C(C)(C)O2 | 2.92708 | 1.38394 | 1.24086 | 1.4997 | 85.23 | -0.2308 | 0.0903 | 0.3211 | 1,163.6258 | 0.205463 | -388.279621 | -388.270575 | -388.269631 | -388.312545 | 36.169 | -2,156.776043 | -2,171.54133 | -2,184.582222 | -2,001.439328 |
gdb_39958 | C1CC2(C1)CC3(O2)CC3 | 4.60666 | 1.03036 | 1.00094 | 1.4171 | 83.42 | -0.2215 | 0.0755 | 0.297 | 1,293.7073 | 0.182236 | -387.052956 | -387.044674 | -387.04373 | -387.086172 | 32.858 | -2,014.884336 | -2,028.351934 | -2,040.206834 | -1,873.101815 |
gdb_25062 | N=C1NC=C(CC#N)O1 | 5.98515 | 0.90979 | 0.79359 | 0.5536 | 69.98 | -0.2065 | 0.0118 | 0.2183 | 1,329.2235 | 0.101433 | -432.90371 | -432.895525 | -432.894581 | -432.937288 | 29.224 | -1,476.103853 | -1,483.410568 | -1,491.114496 | -1,380.422536 |
gdb_20230 | C1N=C2C3C4C(C13)N24 | 4.68875 | 2.7837 | 2.42733 | 3.8489 | 64.38 | -0.2074 | -0.052 | 0.1555 | 611.9619 | 0.108708 | -341.434396 | -341.429348 | -341.428403 | -341.463059 | 21.587 | -1,370.73317 | -1,380.009008 | -1,387.712936 | -1,274.973414 |
gdb_6137 | CC1CC(C)(O)C1O | 2.87232 | 1.78839 | 1.53428 | 1.3355 | 70.54 | -0.2431 | 0.0573 | 0.3004 | 955.6204 | 0.175203 | -386.13792 | -386.128829 | -386.127884 | -386.17095 | 34.611 | -1,835.372209 | -1,847.442344 | -1,858.704248 | -1,702.344066 |
gdb_58089 | CC(C)C(C)(O)C(N)=O | 2.17847 | 1.30585 | 1.18849 | 2.397 | 77.86 | -0.2327 | 0.0322 | 0.2649 | 1,222.7331 | 0.191374 | -441.533295 | -441.522272 | -441.521328 | -441.568787 | 41.296 | -2,030.678737 | -2,043.313631 | -2,055.761527 | -1,883.074815 |
gdb_122498 | COCCC1CC1C=O | 4.21219 | 0.59848 | 0.5505 | 4.0927 | 82.38 | -0.2458 | -0.0175 | 0.2283 | 2,009.5594 | 0.180268 | -424.212358 | -424.202101 | -424.201157 | -424.248908 | 35.804 | -1,978.234673 | -1,990.462313 | -2,002.317213 | -1,838.288243 |
gdb_99601 | CCC(C#C)C1(C)CO1 | 2.06987 | 1.34028 | 0.96266 | 1.2034 | 83.88 | -0.2567 | 0.0493 | 0.306 | 1,323.2988 | 0.17903 | -387.044674 | -387.034313 | -387.033369 | -387.080128 | 38.255 | -2,009.687306 | -2,021.850313 | -2,033.705213 | -1,869.30915 |
gdb_105255 | CCC1(CC1O)N1CC1 | 2.08739 | 1.39697 | 1.06039 | 0.5287 | 82.89 | -0.2231 | 0.0803 | 0.3034 | 1,259.8963 | 0.192579 | -404.29189 | -404.282117 | -404.281172 | -404.326206 | 37.246 | -2,015.87078 | -2,029.290687 | -2,041.737956 | -1,867.784931 |
gdb_80772 | OC1C2CC(NC=O)C12 | 3.48881 | 1.07695 | 0.95899 | 4.8637 | 73.82 | -0.2417 | 0.0377 | 0.2793 | 1,246.6171 | 0.148395 | -439.076869 | -439.068506 | -439.067562 | -439.110377 | 31.517 | -1,744.952554 | -1,755.702411 | -1,765.778323 | -1,622.845578 |
gdb_52420 | C1CN1CCCNC=O | 4.6986 | 0.55986 | 0.53602 | 2.7189 | 81.7 | -0.2363 | 0.033 | 0.2693 | 2,062.8254 | 0.182356 | -420.399395 | -420.389393 | -420.388449 | -420.43667 | 35.023 | -1,934.726964 | -1,947.113991 | -1,958.968891 | -1,794.875288 |
gdb_39935 | C1CC11C=CCC2OC12 | 2.95081 | 1.58784 | 1.22124 | 1.7555 | 82.1 | -0.2272 | 0.0249 | 0.2521 | 1,063.4739 | 0.16085 | -385.876377 | -385.86896 | -385.868016 | -385.908113 | 30.084 | -1,904.422044 | -1,916.655332 | -1,927.32424 | -1,775.081771 |
gdb_54981 | CC(=O)C1OC11CCC1 | 3.09768 | 1.06891 | 1.05812 | 2.4271 | 76.64 | -0.2458 | -0.0249 | 0.2209 | 1,258.8759 | 0.156898 | -423.018441 | -423.009313 | -423.008369 | -423.053035 | 33.284 | -1,856.89263 | -1,868.051622 | -1,878.72053 | -1,729.089754 |
gdb_6670 | CC(=O)CCOC=O | 7.04507 | 0.75262 | 0.70962 | 3.6149 | 63.35 | -0.2616 | -0.0276 | 0.2339 | 1,523.2379 | 0.126949 | -420.92046 | -420.9111 | -420.910156 | -420.95688 | 30.488 | -1,562.923489 | -1,571.269986 | -1,580.160533 | -1,458.508501 |
gdb_86156 | CC1CC(O)C=CC1=O | 2.78085 | 1.29849 | 0.93038 | 3.4566 | 78.62 | -0.2401 | -0.052 | 0.188 | 1,247.4026 | 0.159061 | -423.063926 | -423.055081 | -423.054137 | -423.097396 | 33.444 | -1,885.434877 | -1,896.771454 | -1,907.440362 | -1,756.926681 |
gdb_54754 | [O-]C(=O)C1C2NC(=[NH2+])C12 | 3.03774 | 1.80245 | 1.4064 | 2.7235 | 64.15 | -0.2457 | 0.0061 | 0.2517 | 905.3025 | 0.114583 | -453.943276 | -453.936459 | -453.935515 | -453.974281 | 27.468 | -1,512.860193 | -1,521.913893 | -1,530.210817 | -1,408.930897 |
gdb_65862 | CC1(CC(=O)CO1)C=O | 2.48585 | 1.35402 | 1.18153 | 2.8036 | 68.69 | -0.2511 | -0.0432 | 0.2079 | 1,110.9783 | 0.133005 | -458.996259 | -458.987418 | -458.986474 | -459.030468 | 32.059 | -1,706.639992 | -1,716.201347 | -1,725.684263 | -1,591.710464 |
gdb_69310 | CC1(O)C=CC2(O)CC12 | 2.94951 | 1.33933 | 1.27519 | 2.4291 | 76.45 | -0.2336 | 0.0087 | 0.2423 | 1,090.7699 | 0.157298 | -423.014604 | -423.005721 | -423.004777 | -423.047285 | 35.116 | -1,854.484878 | -1,865.79761 | -1,876.466518 | -1,725.481578 |
gdb_42537 | N=C1C2CC3(C#N)C2N13 | 4.25657 | 1.27753 | 1.16681 | 3.3714 | 73.14 | -0.2805 | -0.0177 | 0.2629 | 1,026.4123 | 0.102115 | -395.673626 | -395.666762 | -395.665817 | -395.704975 | 26.527 | -1,468.399925 | -1,476.536207 | -1,484.239508 | -1,371.575914 |
gdb_130295 | C1c2c(onc2N)CO1 | 3.33365 | 1.51129 | 1.05505 | 2.5518 | 67.91 | -0.2369 | 0.0008 | 0.2377 | 1,063.7042 | 0.114859 | -453.921002 | -453.913657 | -453.912712 | -453.953001 | 27.527 | -1,498.883058 | -1,507.605433 | -1,515.901729 | -1,395.577506 |
gdb_38974 | C1C2CC3COCCC123 | 2.93845 | 1.62868 | 1.21344 | 1.2265 | 82.1 | -0.2396 | 0.0969 | 0.3365 | 1,071.8546 | 0.185839 | -387.06946 | -387.062193 | -387.061248 | -387.100862 | 30.253 | -2,025.240744 | -2,039.345264 | -2,051.199537 | -1,882.319922 |
gdb_33378 | C#CC#CCCC1CC1 | 7.90387 | 0.48149 | 0.47262 | 1.4473 | 99.27 | -0.2389 | -0.0079 | 0.231 | 2,281.2878 | 0.157338 | -348.69235 | -348.682584 | -348.68164 | -348.728005 | 35.545 | -1,925.619298 | -1,936.379195 | -1,947.048103 | -1,798.994257 |
gdb_28957 | Cc1ccccc1C#C | 2.88959 | 1.48891 | 0.98857 | 0.4858 | 92.93 | -0.2279 | -0.0278 | 0.2001 | 1,164.6778 | 0.136439 | -347.601615 | -347.593402 | -347.592457 | -347.634326 | 31.479 | -1,869.024889 | -1,878.982202 | -1,888.46449 | -1,753.923423 |
gdb_42526 | O=C1C2(CC2)CC11CN1 | 3.34452 | 1.27733 | 1.08169 | 2.0695 | 80.05 | -0.24 | -0.0289 | 0.2111 | 1,155.2558 | 0.147721 | -401.917715 | -401.909526 | -401.908582 | -401.950691 | 31.057 | -1,781.75784 | -1,792.61751 | -1,802.693422 | -1,659.573052 |
gdb_71847 | CC12OC3C=CC1CC23 | 2.75482 | 1.95408 | 1.67725 | 1.48 | 78.66 | -0.2304 | 0.0057 | 0.2361 | 910.3506 | 0.160883 | -385.859976 | -385.853041 | -385.852096 | -385.890679 | 29.435 | -1,894.130269 | -1,906.666016 | -1,917.334297 | -1,764.14178 |
gdb_58562 | CC(C)C1(O)CCC1O | 2.0873 | 1.44235 | 1.17737 | 2.7926 | 81.44 | -0.2534 | 0.0688 | 0.3222 | 1,216.0945 | 0.203247 | -425.4186 | -425.408081 | -425.407137 | -425.453278 | 40.039 | -2,107.310764 | -2,121.151102 | -2,134.191994 | -1,952.818676 |
gdb_72311 | CC12CN=C3OC1C23N | 2.30906 | 1.93178 | 1.5574 | 4.7091 | 73.24 | -0.2056 | -0.0513 | 0.1543 | 940.6946 | 0.133909 | -417.860931 | -417.852717 | -417.851773 | -417.892995 | 31.981 | -1,597.521197 | -1,607.476 | -1,616.958916 | -1,481.141496 |
gdb_132732 | Cc1c(c(ccn1)F)N | 2.3736 | 1.77197 | 1.02205 | 2.0875 | 76.09 | -0.214 | -0.0068 | 0.2071 | 1,097.9913 | 0.124982 | -442.100083 | -442.092115 | -442.091171 | -442.132244 | 30.768 | -1,651.0314 | -1,660.252017 | -1,669.141937 | -1,541.485271 |
gdb_42911 | O=C1C2CC2C1C1CN1 | 2.76605 | 1.5032 | 1.20848 | 3.7513 | 75.21 | -0.2354 | -0.0199 | 0.2154 | 1,066.0552 | 0.148698 | -401.905145 | -401.897345 | -401.896401 | -401.937787 | 29.849 | -1,773.870052 | -1,784.973823 | -1,795.049735 | -1,651.475676 |
gdb_97448 | CN=COCC1CN1C | 4.86985 | 0.64131 | 0.59778 | 3.4456 | 85.72 | -0.2323 | 0.0234 | 0.2556 | 1,917.8618 | 0.180156 | -420.362075 | -420.351656 | -420.350712 | -420.399212 | 36.225 | -1,911.308328 | -1,923.433684 | -1,935.288584 | -1,771.370056 |
gdb_45941 | N=C1OCC(=O)C11CO1 | 2.31264 | 2.0181 | 1.16837 | 2.5131 | 64.3 | -0.2626 | -0.0665 | 0.1961 | 986.3012 | 0.100316 | -473.821199 | -473.81365 | -473.812706 | -473.85372 | 27.628 | -1,448.526715 | -1,456.232526 | -1,463.936454 | -1,352.286288 |
gdb_23118 | CCC1=CCCC1=NO | 1.90555 | 1.54425 | 0.91738 | 0.8078 | 87.46 | -0.2142 | -0.0156 | 0.1986 | 1,313.4117 | 0.170765 | -403.142083 | -403.132792 | -403.131848 | -403.176366 | 34.539 | -1,922.208159 | -1,934.15342 | -1,945.415324 | -1,787.472564 |
gdb_109133 | CNC1=NCC(=N)OC1 | 4.13452 | 1.04739 | 0.89481 | 4.7041 | 77.22 | -0.2303 | 0.0162 | 0.2465 | 1,308.531 | 0.14905 | -435.283443 | -435.274667 | -435.273723 | -435.317178 | 32.08 | -1,713.704489 | -1,724.194557 | -1,734.270469 | -1,591.379767 |
gdb_98453 | COC(=O)C1(CNC1)O | 3.11028 | 1.19426 | 1.03436 | 2.3611 | 68.78 | -0.2257 | 0.0037 | 0.2294 | 1,211.6211 | 0.146317 | -476.218518 | -476.209037 | -476.208093 | -476.253637 | 33.669 | -1,697.162724 | -1,707.210398 | -1,717.28631 | -1,575.810641 |
gdb_67551 | OC12C3NC3C1OC2=O | 2.56139 | 1.87371 | 1.53832 | 6.6465 | 60.64 | -0.2497 | -0.0011 | 0.2485 | 882.19 | 0.100503 | -473.765658 | -473.758578 | -473.757634 | -473.796992 | 27.475 | -1,413.674238 | -1,421.67435 | -1,429.378278 | -1,316.688957 |
gdb_69116 | CC12CC1(OCO2)C=O | 2.66419 | 1.64236 | 1.24446 | 2.0419 | 69.62 | -0.2404 | -0.032 | 0.2084 | 1,021.9048 | 0.134287 | -458.955714 | -458.9475 | -458.946556 | -458.988205 | 30.985 | -1,681.19764 | -1,691.152443 | -1,700.635359 | -1,565.190051 |
gdb_64035 | CC1(C)CC=CC1C=O | 2.18714 | 1.49666 | 1.14734 | 2.9216 | 83.86 | -0.237 | -0.0272 | 0.2097 | 1,172.6593 | 0.1812 | -387.117643 | -387.108391 | -387.107447 | -387.151645 | 35.242 | -2,055.476011 | -2,068.334925 | -2,080.189825 | -1,914.186712 |
gdb_116751 | CCN=COC(=O)CO | 5.63286 | 0.62523 | 0.5687 | 2.3531 | 74.46 | -0.2668 | -0.0266 | 0.2402 | 1,916.5768 | 0.144469 | -476.248251 | -476.238012 | -476.237067 | -476.284775 | 35.036 | -1,715.820449 | -1,725.392471 | -1,735.467756 | -1,595.350016 |
gdb_101300 | CCC(C)C1CC1C=O | 2.92341 | 0.85044 | 0.7459 | 3.3684 | 87.9 | -0.244 | -0.0162 | 0.2278 | 1,622.7672 | 0.203504 | -388.300065 | -388.28954 | -388.288596 | -388.336204 | 38.303 | -2,169.604837 | -2,183.442038 | -2,196.48293 | -2,016.285563 |
gdb_50411 | O=CC1OC=NC11CC1 | 2.57294 | 1.6617 | 1.2213 | 2.7284 | 70.14 | -0.2388 | -0.0356 | 0.2032 | 1,022.4382 | 0.123876 | -437.88484 | -437.87707 | -437.876126 | -437.917824 | 28.73 | -1,624.795249 | -1,634.140113 | -1,643.030033 | -1,515.730419 |
gdb_34861 | N#CC1C2CC1OCO2 | 3.94352 | 1.28029 | 1.18922 | 3.4182 | 68.73 | -0.2708 | 0.0227 | 0.2935 | 1,038.5879 | 0.126533 | -437.870331 | -437.863345 | -437.862401 | -437.901726 | 27.323 | -1,615.69072 | -1,625.527552 | -1,634.417472 | -1,505.628779 |
gdb_20086 | CC1C(C2CO2)N1C | 3.36101 | 1.4664 | 1.22578 | 1.6432 | 72.45 | -0.2193 | 0.0774 | 0.2966 | 1,058.1974 | 0.163863 | -365.00151 | -364.992722 | -364.991778 | -365.035176 | 31.628 | -1,737.845387 | -1,749.217106 | -1,759.886641 | -1,611.849738 |
gdb_3157 | CC1COC11CC1 | 3.94397 | 2.62189 | 1.91641 | 1.7269 | 64.09 | -0.2234 | 0.0832 | 0.3067 | 731.2122 | 0.14773 | -309.686189 | -309.679072 | -309.678127 | -309.717384 | 26.61 | -1,592.773464 | -1,603.416644 | -1,612.900188 | -1,481.347946 |
gdb_53872 | CC(=O)C(=O)CCC=O | 4.39774 | 0.67926 | 0.60237 | 2.8373 | 71.41 | -0.2503 | -0.0933 | 0.157 | 1,767.1262 | 0.130692 | -459.005794 | -458.995343 | -458.994398 | -459.043864 | 34.349 | -1,712.623291 | -1,721.174356 | -1,730.656644 | -1,600.116575 |
gdb_103651 | CCC1(C)CC(O)C=C1 | 2.50485 | 1.1793 | 1.08068 | 1.769 | 86.88 | -0.2486 | 0.0103 | 0.2589 | 1,294.9304 | 0.205166 | -388.307181 | -388.297306 | -388.296362 | -388.341906 | 37.881 | -2,174.070191 | -2,188.315273 | -2,201.356165 | -2,019.86362 |
gdb_17620 | CN(C)C(=O)N1CC1 | 3.74269 | 1.6159 | 1.23277 | 2.8971 | 70.64 | -0.2333 | 0.0406 | 0.2739 | 1,014.3272 | 0.15318 | -381.124234 | -381.115276 | -381.114332 | -381.158273 | 31.097 | -1,666.251631 | -1,676.627492 | -1,686.704031 | -1,546.867416 |
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