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_17394 | C1CC2(CC3NC23)O1 | 4.82435 | 1.69592 | 1.58196 | 0.8365 | 67.81 | -0.2301 | 0.0699 | 0.3 | 857.6928 | 0.14321 | -363.79328 | -363.786489 | -363.785545 | -363.824399 | 26.358 | -1,607.521808 | -1,618.369556 | -1,627.8531 | -1,493.298855 |
gdb_94857 | OC1CCC2(COC2)C1 | 3.54842 | 1.0998 | 1.03632 | 2.7858 | 77.43 | -0.241 | 0.0621 | 0.3031 | 1,235.3896 | 0.18365 | -424.214276 | -424.205757 | -424.204813 | -424.248423 | 32.625 | -1,979.438235 | -1,992.756486 | -2,004.611386 | -1,837.983901 |
gdb_31712 | CCc1coc(n1)OC | 6.16333 | 0.86277 | 0.76767 | 2.4588 | 75.16 | -0.2141 | 0.0314 | 0.2455 | 1,498.418 | 0.147087 | -439.118524 | -439.109378 | -439.108433 | -439.15332 | 32.293 | -1,771.091442 | -1,781.349959 | -1,791.425243 | -1,649.792697 |
gdb_16018 | C1CC2(CC2)COC1 | 3.671 | 1.78761 | 1.44824 | 1.2883 | 74.75 | -0.2432 | 0.085 | 0.3282 | 937.0436 | 0.179542 | -349.003359 | -348.996181 | -348.995237 | -349.034393 | 28.981 | -1,887.609823 | -1,900.881011 | -1,912.143542 | -1,753.585196 |
gdb_85640 | CC1CC(=O)C(O1)C#C | 2.3626 | 1.4322 | 1.02864 | 2.2456 | 74.7 | -0.2447 | -0.032 | 0.2127 | 1,183.5084 | 0.133695 | -421.814966 | -421.806156 | -421.805211 | -421.848791 | 32.657 | -1,729.552856 | -1,739.134291 | -1,748.616579 | -1,614.638388 |
gdb_39168 | C1CC23OC2COC3=N1 | 3.22272 | 1.82446 | 1.31563 | 3.5378 | 69.7 | -0.2482 | 0.0079 | 0.2561 | 943.1421 | 0.126717 | -437.878924 | -437.872249 | -437.871305 | -437.909971 | 26.313 | -1,621.082905 | -1,631.114892 | -1,640.004812 | -1,510.802591 |
gdb_97332 | CN=COC(=O)N(C)C | 4.35746 | 0.77374 | 0.66527 | 1.8749 | 80.37 | -0.2491 | 0.0098 | 0.2588 | 1,710.6245 | 0.156712 | -456.382784 | -456.372041 | -456.371097 | -456.419522 | 35.99 | -1,787.970179 | -1,798.114489 | -1,808.783397 | -1,660.896469 |
gdb_131501 | OC1CC1N1N=CN=N1 | 3.97168 | 1.28455 | 1.10997 | 2.6679 | 68.47 | -0.2574 | -0.0364 | 0.221 | 1,068.0749 | 0.11425 | -450.083749 | -450.076572 | -450.075628 | -450.115991 | 26.946 | -1,440.133155 | -1,448.960324 | -1,457.257248 | -1,336.619898 |
gdb_86304 | CC1CC(O)C11CCC1 | 1.96985 | 1.65845 | 1.12776 | 1.4578 | 85.15 | -0.2486 | 0.0669 | 0.3155 | 1,207.1367 | 0.205611 | -388.273781 | -388.264482 | -388.263537 | -388.307471 | 36.328 | -2,153.111391 | -2,167.717918 | -2,180.758182 | -1,998.255347 |
gdb_94240 | CC1OCC1(C)NC=O | 3.08198 | 1.12596 | 1.0484 | 3.6707 | 75.74 | -0.2505 | 0.0226 | 0.2732 | 1,239.8049 | 0.169136 | -440.297616 | -440.287824 | -440.28688 | -440.332454 | 35.513 | -1,883.130664 | -1,894.760915 | -1,906.022819 | -1,748.487313 |
gdb_36797 | N#CCCCCC1CO1 | 8.01834 | 0.46615 | 0.45793 | 4.0882 | 81.03 | -0.2729 | 0.0361 | 0.309 | 2,298.0712 | 0.170028 | -403.147596 | -403.137736 | -403.136791 | -403.183977 | 34.341 | -1,925.667616 | -1,937.255825 | -1,948.517101 | -1,792.248535 |
gdb_2433 | CC12CN3CC1C23 | 5.50195 | 2.77682 | 2.39851 | 1.8309 | 63.72 | -0.2193 | 0.0852 | 0.3045 | 626.1898 | 0.138143 | -288.564752 | -288.558908 | -288.557964 | -288.593906 | 23.403 | -1,504.642335 | -1,515.195782 | -1,524.086957 | -1,398.569469 |
gdb_6203 | CC1(COC(=N1)N)C | 3.76411 | 1.57889 | 1.47655 | 1.4112 | 69.19 | -0.2207 | 0.0607 | 0.2815 | 949.9868 | 0.154155 | -381.158464 | -381.150152 | -381.149207 | -381.191084 | 31.472 | -1,687.731264 | -1,698.512496 | -1,708.588408 | -1,567.456614 |
gdb_1371 | N=C(OC=O)C#C | 7.21285 | 1.56037 | 1.29131 | 4.1393 | 53.35 | -0.2861 | -0.0638 | 0.2223 | 833.2372 | 0.064516 | -359.297643 | -359.290682 | -359.289738 | -359.329189 | 23.293 | -1,064.705188 | -1,069.225135 | -1,074.558334 | -999.734161 |
gdb_991 | c1c(c(c[nH]1)N)N | 3.92426 | 3.15025 | 1.75905 | 1.2377 | 59.91 | -0.1708 | 0.064 | 0.2348 | 684.8792 | 0.115587 | -320.776316 | -320.769025 | -320.768081 | -320.807481 | 26.767 | -1,340.192307 | -1,348.059387 | -1,355.76457 | -1,248.136109 |
gdb_34775 | C#CC1OC2C(C#N)C12 | 2.16971 | 1.91844 | 1.23233 | 4.6734 | 71.09 | -0.2625 | 0.0027 | 0.2652 | 991.7636 | 0.099739 | -399.470085 | -399.462321 | -399.461377 | -399.502566 | 28.895 | -1,501.551226 | -1,509.123377 | -1,516.827305 | -1,405.797745 |
gdb_77804 | OC1C2C(=N)OC12C=O | 2.42655 | 1.52604 | 1.12766 | 1.999 | 66.25 | -0.2635 | -0.0538 | 0.2097 | 1,059.035 | 0.099021 | -473.786888 | -473.778974 | -473.778029 | -473.819631 | 29.164 | -1,426.996254 | -1,434.473024 | -1,442.176324 | -1,330.895133 |
gdb_9668 | COC1CC1(O)C=O | 3.3884 | 1.43545 | 1.36587 | 2.9985 | 63.32 | -0.2442 | -0.0244 | 0.2198 | 977.7 | 0.127291 | -420.853925 | -420.845353 | -420.844409 | -420.886986 | 30.7 | -1,521.172177 | -1,530.013152 | -1,538.903699 | -1,414.649387 |
gdb_27082 | c1[nH]c(c(n1)OC=O)N | 3.39847 | 1.14491 | 0.86807 | 5.5661 | 66.51 | -0.2157 | 0.0044 | 0.2201 | 1,234.4112 | 0.101927 | -470.052815 | -470.044471 | -470.043527 | -470.086802 | 29.093 | -1,432.99273 | -1,440.199043 | -1,447.902971 | -1,337.31204 |
gdb_47105 | O=C1NCC2CCOC12 | 2.70737 | 1.72181 | 1.23969 | 5.0563 | 70.94 | -0.2289 | 0.0242 | 0.2532 | 1,018.2056 | 0.151204 | -439.133686 | -439.126134 | -439.12519 | -439.167285 | 28.388 | -1,780.605733 | -1,791.8645 | -1,801.940412 | -1,658.55586 |
gdb_44115 | O=C1OC2=NCC3C2N13 | 3.5134 | 1.83133 | 1.58722 | 5.0573 | 62.44 | -0.2675 | -0.0681 | 0.1994 | 823.0558 | 0.090288 | -452.685572 | -452.679585 | -452.678641 | -452.715901 | 23.871 | -1,351.491234 | -1,359.28866 | -1,366.399592 | -1,260.508704 |
gdb_28516 | c1cc(c(cc1N)O)O | 3.18882 | 1.32427 | 0.93663 | 2.1694 | 77.05 | -0.1809 | 0.0141 | 0.195 | 1,182.6629 | 0.12525 | -437.953284 | -437.944912 | -437.943967 | -437.985743 | 32.572 | -1,667.744474 | -1,676.711578 | -1,685.600871 | -1,558.350203 |
gdb_37220 | C1C2N1C1COCC=C21 | 3.38632 | 1.58497 | 1.29189 | 1.2596 | 77.39 | -0.2323 | 0.0022 | 0.2346 | 997.708 | 0.14969 | -401.878174 | -401.871079 | -401.870135 | -401.909743 | 28.294 | -1,756.945506 | -1,768.491672 | -1,778.567584 | -1,633.877814 |
gdb_87750 | OC1CC11CC(O1)C#N | 4.86447 | 0.9174 | 0.87809 | 4.595 | 70.43 | -0.254 | -0.0012 | 0.2528 | 1,303.5036 | 0.122897 | -437.848696 | -437.840245 | -437.839301 | -437.882356 | 31.105 | -1,602.114563 | -1,611.032094 | -1,619.922014 | -1,493.47393 |
gdb_95262 | CC1OCC2OC3C2C13 | 2.77611 | 1.79606 | 1.4214 | 2.4209 | 74.23 | -0.2275 | 0.0774 | 0.3048 | 978.0468 | 0.160635 | -422.984467 | -422.977187 | -422.976243 | -423.01597 | 29.433 | -1,835.573639 | -1,847.892268 | -1,858.561176 | -1,705.831133 |
gdb_49445 | O=CC1C2C3CCC2N13 | 4.44768 | 1.26302 | 1.14992 | 2.266 | 76.13 | -0.2394 | -0.0331 | 0.2062 | 1,085.5197 | 0.14908 | -401.891978 | -401.884782 | -401.883838 | -401.92397 | 27.955 | -1,765.607641 | -1,777.090428 | -1,787.16634 | -1,642.805384 |
gdb_18493 | N#CCN1CC2CC12 | 6.14118 | 1.2597 | 1.16121 | 4.4896 | 69.04 | -0.2327 | 0.0247 | 0.2574 | 1,018.5607 | 0.13124 | -342.742038 | -342.73485 | -342.733906 | -342.773913 | 26.756 | -1,563.438674 | -1,573.148748 | -1,582.039295 | -1,456.323515 |
gdb_78124 | CC1C2N1C(C#C)C2=O | 2.82854 | 1.34508 | 1.10848 | 2.542 | 76.97 | -0.2434 | -0.0334 | 0.21 | 1,126.8917 | 0.122076 | -400.67833 | -400.669881 | -400.668937 | -400.71141 | 31.624 | -1,631.884218 | -1,640.803631 | -1,649.693551 | -1,523.135653 |
gdb_64595 | CC1(C=O)C=CC2CN12 | 3.09032 | 1.40897 | 1.27814 | 3.1771 | 77.22 | -0.2268 | -0.034 | 0.1928 | 1,049.4072 | 0.146718 | -401.935859 | -401.927599 | -401.926655 | -401.968692 | 31.469 | -1,793.143363 | -1,803.958481 | -1,814.034393 | -1,670.868842 |
gdb_101892 | CCC(C)CCCC=O | 5.00825 | 0.48247 | 0.46244 | 2.8869 | 91.48 | -0.2472 | -0.0184 | 0.2289 | 2,415.8713 | 0.225929 | -389.515834 | -389.50413 | -389.503186 | -389.5544 | 40.869 | -2,304.659207 | -2,319.53368 | -2,333.760564 | -2,139.491936 |
gdb_26511 | CC1(CC1)n2cccc2 | 3.50403 | 1.18702 | 1.16271 | 2.0221 | 84.9 | -0.1998 | 0.0458 | 0.2456 | 1,176.9838 | 0.172053 | -366.036381 | -366.028073 | -366.027129 | -366.069342 | 32.658 | -1,992.555056 | -2,005.117786 | -2,016.37969 | -1,857.245917 |
gdb_36780 | C1CC(C1)CNCC#N | 5.71024 | 0.58583 | 0.55164 | 4.2238 | 84.89 | -0.2462 | 0.023 | 0.2692 | 1,981.9485 | 0.183183 | -383.260024 | -383.250417 | -383.249473 | -383.295912 | 34.314 | -1,983.94626 | -1,996.581781 | -2,008.436681 | -1,843.480252 |
gdb_45650 | O=C1CN=C2C3CC3N12 | 3.33762 | 1.64459 | 1.20083 | 3.7851 | 72.15 | -0.2395 | -0.0097 | 0.2297 | 987.2082 | 0.114285 | -416.792506 | -416.785686 | -416.784741 | -416.824538 | 26.175 | -1,554.926514 | -1,563.978959 | -1,572.275255 | -1,451.897694 |
gdb_78519 | CN1C2C3(C)CC2(C)C13 | 2.30051 | 1.8036 | 1.17259 | 1.0225 | 88.08 | -0.2029 | 0.0948 | 0.2978 | 1,147.0833 | 0.192484 | -367.126433 | -367.117338 | -367.116394 | -367.159402 | 35.633 | -2,048.720876 | -2,062.566862 | -2,075.014758 | -1,900.045796 |
gdb_15263 | CCC1C(CC)N1C | 3.4933 | 1.2036 | 1.0771 | 1.3493 | 82.5 | -0.2106 | 0.0774 | 0.288 | 1,255.3988 | 0.210464 | -330.302606 | -330.292603 | -330.291659 | -330.337351 | 36.385 | -2,062.77645 | -2,076.940583 | -2,089.982103 | -1,910.971983 |
gdb_5254 | CCNc1c[nH]cn1 | 7.1878 | 1.10245 | 0.97137 | 2.7502 | 71.65 | -0.1782 | 0.042 | 0.2202 | 1,193.3056 | 0.144284 | -360.078273 | -360.07038 | -360.069436 | -360.110869 | 29.019 | -1,625.482371 | -1,635.637977 | -1,645.12152 | -1,511.826058 |
gdb_68338 | OC12CN(C1)C2CC=O | 3.11238 | 1.09828 | 0.95431 | 3.0219 | 73.41 | -0.2505 | -0.023 | 0.2274 | 1,255.7388 | 0.146391 | -439.009077 | -439.000518 | -438.999573 | -439.043283 | 31.707 | -1,702.412464 | -1,713.039329 | -1,723.114614 | -1,580.743489 |
gdb_88066 | OC1CC11CCC1C=O | 2.37006 | 1.26944 | 1.02388 | 2.652 | 76.81 | -0.2439 | -0.0244 | 0.2195 | 1,226.6022 | 0.15737 | -423.000927 | -422.991797 | -422.990853 | -423.035763 | 33.515 | -1,845.902437 | -1,857.060175 | -1,867.729083 | -1,718.251419 |
gdb_121795 | CC(C)(C#N)OCCO | 2.56083 | 0.94872 | 0.85588 | 4.2791 | 76.25 | -0.2717 | 0.0194 | 0.2911 | 1,452.669 | 0.167732 | -440.286341 | -440.275664 | -440.27472 | -440.322934 | 38.054 | -1,876.0555 | -1,887.130406 | -1,898.39231 | -1,742.513427 |
gdb_37421 | C1C2C3CC4CC(C34)N12 | 2.83978 | 2.0402 | 1.68909 | 1.5383 | 79.71 | -0.2176 | 0.0746 | 0.2922 | 893.9901 | 0.175113 | -365.958803 | -365.952582 | -365.951637 | -365.988893 | 27.615 | -1,943.874162 | -1,957.746504 | -1,969.00778 | -1,806.763446 |
gdb_28496 | Cc1c(nc(cn1)N)N | 3.11161 | 1.42064 | 0.98275 | 2.4109 | 83.2 | -0.194 | -0.0147 | 0.1793 | 1,173.4428 | 0.137924 | -414.261233 | -414.252841 | -414.251897 | -414.293617 | 32.853 | -1,687.839195 | -1,697.681674 | -1,707.16459 | -1,571.300106 |
gdb_120939 | COCC1CC2CC12O | 3.33469 | 0.91619 | 0.83255 | 2.0096 | 79.62 | -0.2463 | 0.0776 | 0.3238 | 1,474.358 | 0.180942 | -424.178226 | -424.168633 | -424.167688 | -424.213045 | 35.414 | -1,956.816535 | -1,969.460842 | -1,981.315114 | -1,815.783888 |
gdb_129231 | N=C1NN=NC=C1C#C | 3.14717 | 1.50745 | 1.01924 | 0.8561 | 80.52 | -0.2355 | -0.0895 | 0.1461 | 1,064.9059 | 0.089997 | -411.731796 | -411.724388 | -411.723444 | -411.763801 | 27.897 | -1,356.297953 | -1,363.203689 | -1,370.314621 | -1,266.262961 |
gdb_104136 | COC1(C)CNC(=O)O1 | 2.70808 | 1.33467 | 1.18536 | 4.208 | 68.24 | -0.2594 | 0.0561 | 0.3155 | 1,126.4297 | 0.146945 | -476.277673 | -476.268613 | -476.267668 | -476.31157 | 33.087 | -1,734.283019 | -1,744.594874 | -1,754.670159 | -1,612.16412 |
gdb_71077 | CC12CC3C(=O)C1C23O | 2.62493 | 1.53948 | 1.33174 | 2.6042 | 73.14 | -0.2351 | 0.0058 | 0.2409 | 1,025.1418 | 0.13473 | -421.793808 | -421.78572 | -421.784776 | -421.826073 | 31.364 | -1,716.276021 | -1,726.310517 | -1,735.793433 | -1,600.382638 |
gdb_68892 | CC12CC1(O)C=CCO2 | 2.41679 | 1.83363 | 1.27455 | 2.1002 | 76.92 | -0.2169 | 0.0128 | 0.2297 | 1,036.0461 | 0.158142 | -423.01141 | -423.002926 | -423.001982 | -423.043723 | 33.682 | -1,852.480614 | -1,864.043722 | -1,874.71263 | -1,723.246391 |
gdb_117025 | CCOC(=O)C(=O)C#N | 4.36034 | 0.86479 | 0.72824 | 4.7232 | 65.47 | -0.2953 | -0.1258 | 0.1695 | 1,476.2228 | 0.09801 | -473.861088 | -473.851607 | -473.850663 | -473.897012 | 31.305 | -1,473.557422 | -1,480.050885 | -1,487.754813 | -1,379.452407 |
gdb_93929 | CC1C[NH2+]C(C1)C([O-])=O | 3.43588 | 1.09731 | 0.93362 | 5.3503 | 73.95 | -0.2452 | 0.019 | 0.2642 | 1,289.8975 | 0.172979 | -440.334365 | -440.325697 | -440.324753 | -440.368662 | 32.518 | -1,906.190992 | -1,918.526564 | -1,929.788468 | -1,771.208158 |
gdb_54809 | NC(=O)N1C2CC2C1=N | 2.64578 | 1.65905 | 1.11353 | 1.4146 | 71.8 | -0.2486 | 0.0009 | 0.2495 | 1,058.262 | 0.125382 | -434.072721 | -434.064766 | -434.063822 | -434.105537 | 30.241 | -1,581.817157 | -1,591.045304 | -1,599.935224 | -1,472.286716 |
gdb_107763 | COC12CC3C(C1)N3C2 | 3.55955 | 1.42098 | 1.37994 | 1.3754 | 76.59 | -0.2252 | 0.0812 | 0.3064 | 1,028.0116 | 0.173397 | -403.131022 | -403.123571 | -403.122627 | -403.162956 | 30.064 | -1,915.267282 | -1,928.36716 | -1,939.629064 | -1,779.057668 |
gdb_88734 | CC1NC1C1CN1C=O | 2.67532 | 1.23167 | 1.07617 | 4.9115 | 77.42 | -0.2397 | 0.0223 | 0.262 | 1,206.6347 | 0.158896 | -419.170527 | -419.161548 | -419.160604 | -419.204715 | 32.827 | -1,791.452854 | -1,802.704718 | -1,813.373626 | -1,663.035019 |
gdb_93618 | OC1CCC(C#N)C1=O | 2.70043 | 1.34526 | 1.04736 | 4.4541 | 68.91 | -0.2752 | -0.0558 | 0.2194 | 1,132.9067 | 0.124379 | -437.924176 | -437.915854 | -437.91491 | -437.957778 | 30.532 | -1,649.478943 | -1,658.477422 | -1,667.367342 | -1,540.801914 |
gdb_88742 | CN1CC1C1CN1C=O | 4.44985 | 0.80091 | 0.74928 | 2.9097 | 79.62 | -0.2363 | -0.0043 | 0.232 | 1,532.9254 | 0.158012 | -419.160926 | -419.151714 | -419.15077 | -419.195766 | 33.003 | -1,785.42814 | -1,796.533794 | -1,807.202702 | -1,657.419441 |
gdb_86748 | CC1OC(C=C1)C1CO1 | 4.43053 | 0.97749 | 0.85658 | 1.418 | 78.28 | -0.2374 | 0.01 | 0.2473 | 1,370.8996 | 0.158441 | -423.007168 | -422.998591 | -422.997647 | -423.041117 | 31.802 | -1,849.818721 | -1,861.323471 | -1,871.992379 | -1,721.611102 |
gdb_26979 | Cc1c(nco1)CC#N | 3.262 | 1.26613 | 0.93865 | 2.7737 | 70.92 | -0.2472 | -0.0077 | 0.2396 | 1,173.0629 | 0.113084 | -416.863415 | -416.855137 | -416.854192 | -416.897658 | 29.058 | -1,599.42255 | -1,607.560086 | -1,615.856383 | -1,497.781152 |
gdb_48044 | C(C#CC=O)NCC#N | 7.9739 | 0.44727 | 0.42613 | 2.4591 | 79.26 | -0.2701 | -0.0718 | 0.1983 | 2,339.1671 | 0.110544 | -416.773783 | -416.763908 | -416.762963 | -416.810782 | 32.039 | -1,543.177663 | -1,550.313068 | -1,558.609364 | -1,443.26568 |
gdb_66380 | CC1(CCCOC1)C=O | 2.22016 | 1.47282 | 1.3051 | 2.6434 | 78.23 | -0.2474 | -0.0212 | 0.2262 | 1,123.8314 | 0.182425 | -424.250984 | -424.242053 | -424.241109 | -424.284309 | 34.108 | -2,002.472835 | -2,015.532553 | -2,027.387453 | -1,860.502689 |
gdb_42964 | O=C1C2OCC2C2CN12 | 2.63306 | 2.00773 | 1.42317 | 4.7056 | 67.17 | -0.245 | -0.0289 | 0.2161 | 910.4292 | 0.126288 | -437.855928 | -437.849172 | -437.848228 | -437.887278 | 26.339 | -1,606.652708 | -1,616.633866 | -1,625.523786 | -1,496.562529 |
gdb_117494 | CCOC(=NC)C1CO1 | 2.8654 | 0.96811 | 0.77069 | 1.5634 | 79.46 | -0.2365 | 0.0152 | 0.2517 | 1,531.8484 | 0.168471 | -440.259904 | -440.24966 | -440.248716 | -440.296117 | 35.679 | -1,859.466044 | -1,870.812662 | -1,882.074566 | -1,725.685518 |
gdb_5280 | c1c(ocn1)C(=N)N | 5.16448 | 1.65619 | 1.25507 | 3.9111 | 63.33 | -0.2341 | -0.0326 | 0.2015 | 890.8772 | 0.097747 | -394.817698 | -394.810904 | -394.80996 | -394.848945 | 25.153 | -1,325.9786 | -1,333.269 | -1,340.380559 | -1,237.961678 |
gdb_64454 | CC1(C(=O)COCO1)C | 2.22449 | 1.70984 | 1.25794 | 1.7071 | 70.94 | -0.2367 | -0.0313 | 0.2054 | 1,070.1423 | 0.157634 | -460.181888 | -460.172877 | -460.171933 | -460.215743 | 33.691 | -1,822.781241 | -1,834.013024 | -1,844.681932 | -1,694.258612 |
gdb_39395 | C1C2OCCC3CC12C3 | 2.29753 | 2.16513 | 1.42835 | 1.4494 | 82.04 | -0.232 | 0.0835 | 0.3155 | 983.8743 | 0.185489 | -387.043361 | -387.036192 | -387.035248 | -387.074371 | 30.471 | -2,008.863387 | -2,023.029403 | -2,034.884303 | -1,865.696581 |
gdb_29120 | Cc1cc(c[nH]c1=O)N | 3.02219 | 1.35925 | 0.94428 | 4.5846 | 81.78 | -0.1863 | -0.0275 | 0.1588 | 1,203.896 | 0.1377 | -418.08287 | -418.074412 | -418.073468 | -418.115642 | 32.221 | -1,736.789917 | -1,746.591608 | -1,756.074524 | -1,620.854492 |
gdb_62854 | CC1(O)C2CC(=O)C1O2 | 2.78876 | 1.57012 | 1.36963 | 2.8642 | 67.88 | -0.2323 | -0.0221 | 0.2102 | 986.2575 | 0.134593 | -458.947477 | -458.939523 | -458.938579 | -458.979494 | 31.293 | -1,676.028848 | -1,686.146803 | -1,695.629719 | -1,559.72382 |
gdb_91816 | CC12CC1CC(O)C=C2 | 3.24423 | 1.22845 | 1.04357 | 1.385 | 84.17 | -0.2328 | 0.0186 | 0.2514 | 1,224.1531 | 0.183089 | -387.091469 | -387.082769 | -387.081825 | -387.124336 | 34.503 | -2,039.05159 | -2,052.256889 | -2,064.111789 | -1,897.050068 |
gdb_84587 | CC1N=CN2CC(=O)C12 | 2.45146 | 1.89933 | 1.23528 | 1.4484 | 72.99 | -0.2431 | -0.0379 | 0.2052 | 1,005.6209 | 0.136848 | -418.013313 | -418.00563 | -418.004686 | -418.045787 | 29.043 | -1,693.142274 | -1,703.430284 | -1,712.9132 | -1,577.019851 |
gdb_7694 | CC1(C)CC2CC1C2 | 3.24611 | 1.98403 | 1.77959 | 0.0669 | 80.88 | -0.2879 | 0.0855 | 0.3734 | 893.994 | 0.202456 | -313.068843 | -313.06137 | -313.060426 | -313.09971 | 31.248 | -2,065.034855 | -2,079.898661 | -2,092.347184 | -1,917.790496 |
gdb_104329 | CC1=CCOC1(C)CO | 2.15937 | 1.50382 | 1.17774 | 2.6246 | 80.42 | -0.2298 | 0.0182 | 0.248 | 1,171.6204 | 0.180999 | -424.239437 | -424.229715 | -424.228771 | -424.27373 | 36.328 | -1,995.226989 | -2,007.790347 | -2,019.645247 | -1,853.864271 |
gdb_6699 | CC(O)CC#CC=O | 7.30086 | 0.71278 | 0.67074 | 5.1854 | 73.34 | -0.2598 | -0.0541 | 0.2056 | 1,617.8706 | 0.126987 | -383.718989 | -383.709395 | -383.708451 | -383.754915 | 32.101 | -1,573.174476 | -1,581.374763 | -1,590.265311 | -1,468.705522 |
gdb_119059 | CCOC1(CO)CC1C | 1.70595 | 1.41562 | 0.89831 | 1.3735 | 83.5 | -0.2392 | 0.0708 | 0.31 | 1,422.2269 | 0.202696 | -425.404955 | -425.393929 | -425.392985 | -425.441343 | 39.823 | -2,098.748404 | -2,112.270595 | -2,125.311487 | -1,945.329356 |
gdb_19461 | N#CC1C2CN1CC2 | 5.10089 | 1.59774 | 1.55789 | 4.6812 | 68.51 | -0.2525 | 0.0158 | 0.2682 | 854.5103 | 0.133904 | -342.759765 | -342.753506 | -342.752562 | -342.790037 | 24.785 | -1,574.562526 | -1,584.855556 | -1,593.746103 | -1,466.44147 |
gdb_87503 | CN1CC11C2OC1C2O | 3.06112 | 1.43176 | 1.1585 | 2.7118 | 73.16 | -0.2281 | 0.0561 | 0.2842 | 1,092.1321 | 0.145751 | -438.962002 | -438.953653 | -438.952709 | -438.994664 | 32.041 | -1,672.872478 | -1,683.63112 | -1,693.707032 | -1,550.234629 |
gdb_115227 | COC1CNC(=O)OC1 | 4.31711 | 0.98714 | 0.84578 | 4.7738 | 69.18 | -0.2532 | 0.0564 | 0.3096 | 1,340.3603 | 0.148571 | -476.255512 | -476.246643 | -476.245699 | -476.289831 | 31.599 | -1,720.376792 | -1,730.808501 | -1,740.884414 | -1,598.522702 |
gdb_112822 | COC1CC(C)C1CO | 2.0536 | 1.3333 | 0.90057 | 2.977 | 82.33 | -0.2456 | 0.0737 | 0.3193 | 1,383.1368 | 0.205048 | -425.40631 | -425.396189 | -425.395245 | -425.441298 | 37.616 | -2,099.598678 | -2,113.688765 | -2,126.729657 | -1,945.301118 |
gdb_45403 | O=C1OC2CCC12C#N | 2.24888 | 1.79101 | 1.26014 | 4.9719 | 66.4 | -0.2948 | -0.0237 | 0.2712 | 989.7345 | 0.101654 | -436.705416 | -436.698075 | -436.697131 | -436.737553 | 27.053 | -1,512.547694 | -1,520.384654 | -1,528.088581 | -1,416.322326 |
gdb_100602 | COC(C)C(=O)CC=O | 2.89585 | 0.87382 | 0.71702 | 4.6687 | 73.55 | -0.246 | -0.0313 | 0.2147 | 1,582.1329 | 0.153955 | -460.176626 | -460.165773 | -460.164829 | -460.21487 | 36.436 | -1,819.479288 | -1,829.5552 | -1,840.224108 | -1,693.710797 |
gdb_81216 | OC1C2CC11CC=CC21 | 2.9305 | 1.60433 | 1.45092 | 1.5124 | 80.37 | -0.2417 | 0.0142 | 0.256 | 985.5937 | 0.16113 | -385.819015 | -385.811937 | -385.810993 | -385.849982 | 29.813 | -1,868.426873 | -1,880.872886 | -1,891.541794 | -1,738.604046 |
gdb_65636 | OC1(CN2CCC12)C#C | 3.40459 | 1.26332 | 1.1923 | 1.6467 | 77.9 | -0.2164 | 0.0222 | 0.2386 | 1,106.668 | 0.146615 | -401.858924 | -401.850488 | -401.849544 | -401.892155 | 32.558 | -1,744.865958 | -1,755.570634 | -1,765.646546 | -1,622.841185 |
gdb_5885 | CC(C)(C)N=COC | 4.08801 | 0.98005 | 0.96285 | 2.6755 | 80.05 | -0.2438 | 0.0268 | 0.2706 | 1,362.0164 | 0.184984 | -366.26608 | -366.255729 | -366.254785 | -366.301573 | 36.826 | -1,903.522824 | -1,915.690851 | -1,927.546378 | -1,765.302671 |
gdb_78723 | CC1C2N3C1CC23C#N | 4.53827 | 1.18054 | 1.05824 | 4.9976 | 77.91 | -0.2675 | 0.0011 | 0.2687 | 1,143.3898 | 0.137156 | -380.829846 | -380.82231 | -380.821366 | -380.861698 | 29.192 | -1,714.690933 | -1,725.071814 | -1,734.55473 | -1,598.434223 |
gdb_87113 | CN1CC1(C)C(=O)C=O | 2.18813 | 1.46049 | 1.1825 | 2.0842 | 73.96 | -0.2336 | -0.0919 | 0.1417 | 1,137.6601 | 0.143647 | -439.067962 | -439.058014 | -439.057069 | -439.103146 | 34.863 | -1,739.363332 | -1,749.118587 | -1,759.193871 | -1,618.30806 |
gdb_23280 | CC1=CC2CC1C2=NO | 3.13704 | 1.20909 | 1.11459 | 1.1719 | 82.11 | -0.2233 | 0.012 | 0.2353 | 1,175.669 | 0.147344 | -401.873588 | -401.865408 | -401.864463 | -401.906195 | 31.789 | -1,754.06775 | -1,764.933068 | -1,775.008353 | -1,631.651412 |
gdb_70730 | OC12CC1CCCC=C2 | 2.53499 | 1.53133 | 1.12342 | 1.2337 | 84.62 | -0.2269 | 0.0221 | 0.2489 | 1,152.0197 | 0.1841 | -387.086052 | -387.077728 | -387.076784 | -387.118589 | 33.56 | -2,035.652374 | -2,049.093616 | -2,060.948516 | -1,893.443774 |
gdb_46542 | C1C(=O)OCC12COC2 | 4.0755 | 1.10247 | 1.02924 | 2.8689 | 67.52 | -0.2637 | 0.0046 | 0.2683 | 1,163.363 | 0.136832 | -458.982666 | -458.974956 | -458.974012 | -459.015916 | 28.384 | -1,698.110263 | -1,708.38133 | -1,717.864246 | -1,582.578953 |
gdb_87800 | CC1CC11CC2C(O)C12 | 2.71655 | 1.40198 | 1.18993 | 1.313 | 82.56 | -0.2335 | 0.0707 | 0.3042 | 1,146.8873 | 0.181994 | -387.042612 | -387.033795 | -387.032851 | -387.075741 | 34.548 | -2,008.393383 | -2,021.525264 | -2,033.380164 | -1,866.556268 |
gdb_67548 | OC12C3NC3C1NC2=N | 2.50507 | 1.84248 | 1.53878 | 4.9741 | 69.94 | -0.2283 | 0.0242 | 0.2525 | 917.562 | 0.124943 | -433.982239 | -433.974824 | -433.97388 | -434.013659 | 29.719 | -1,525.038888 | -1,534.60589 | -1,543.49581 | -1,414.632444 |
gdb_58878 | CC(O)C12OC1CC2O | 2.6288 | 1.43429 | 1.09609 | 1.0929 | 70.75 | -0.2547 | 0.0683 | 0.3229 | 1,144.0289 | 0.157639 | -460.124544 | -460.115537 | -460.114593 | -460.158122 | 34.338 | -1,786.797365 | -1,798.031658 | -1,808.700566 | -1,658.100916 |
gdb_10281 | CCC(C#N)C(C)=O | 2.56717 | 1.68468 | 1.08171 | 2.101 | 69.08 | -0.2674 | -0.0355 | 0.232 | 1,096.7754 | 0.139431 | -363.90541 | -363.896018 | -363.895074 | -363.940455 | 32.239 | -1,677.884392 | -1,687.09999 | -1,696.583533 | -1,566.12504 |
gdb_119373 | CC1N2CC1(CCO)C2 | 3.18655 | 0.93751 | 0.83238 | 1.6368 | 82.8 | -0.2234 | 0.076 | 0.2995 | 1,469.0718 | 0.194038 | -404.26561 | -404.256151 | -404.255207 | -404.30036 | 35.388 | -1,999.379843 | -2,012.996789 | -2,025.444685 | -1,851.566333 |
gdb_106255 | COC12CC(=O)C1C2C | 2.60999 | 1.30555 | 1.05684 | 3.776 | 77.06 | -0.2397 | -0.0104 | 0.2293 | 1,204.0966 | 0.156896 | -423.00611 | -422.996895 | -422.995951 | -423.040228 | 33.947 | -1,849.154816 | -1,860.259216 | -1,870.928124 | -1,721.053247 |
gdb_16447 | CC12OC1C1CCC21 | 4.159 | 1.93125 | 1.71867 | 1.7192 | 70.89 | -0.2442 | 0.0777 | 0.3219 | 838.0898 | 0.153903 | -347.751859 | -347.744871 | -347.743927 | -347.782614 | 27.854 | -1,730.133929 | -1,741.747238 | -1,751.823778 | -1,609.305189 |
gdb_50911 | O=CCC(C#C)C1CC1 | 1.97481 | 1.26721 | 0.81779 | 2.1975 | 82.31 | -0.2503 | -0.0243 | 0.226 | 1,389.2293 | 0.156139 | -385.848887 | -385.83913 | -385.838186 | -385.884417 | 35.193 | -1,887.171822 | -1,897.936739 | -1,908.605647 | -1,760.212318 |
gdb_10530 | COCC1(CO)CN1 | 2.76239 | 1.62216 | 1.18628 | 3.2457 | 68.55 | -0.2429 | 0.0669 | 0.3098 | 1,071.8443 | 0.16433 | -402.150864 | -402.141624 | -402.14068 | -402.185035 | 32.754 | -1,694.890514 | -1,705.97797 | -1,716.647506 | -1,568.955733 |
gdb_127953 | CN=C1NN=NC(C)=N1 | 3.90143 | 1.20314 | 0.93022 | 1.651 | 78.84 | -0.2423 | -0.0842 | 0.1581 | 1,236.2324 | 0.123812 | -430.223964 | -430.215368 | -430.214424 | -430.25756 | 30.682 | -1,515.848391 | -1,524.673678 | -1,533.563598 | -1,406.447217 |
gdb_97723 | OCC#CC12CC1CO2 | 5.05696 | 0.69647 | 0.66677 | 1.6799 | 81.72 | -0.2297 | 0.0116 | 0.2413 | 1,688.8533 | 0.134587 | -421.741113 | -421.732233 | -421.731289 | -421.776027 | 32 | -1,683.209434 | -1,692.746943 | -1,702.229859 | -1,568.978323 |
gdb_118734 | CC1(CCO)CC(=O)O1 | 3.0226 | 0.93239 | 0.83008 | 2.9872 | 71.7 | -0.2717 | 0.0107 | 0.2824 | 1,423.3905 | 0.157373 | -460.194226 | -460.18472 | -460.183776 | -460.228996 | 34.738 | -1,830.523447 | -1,841.444613 | -1,852.113521 | -1,702.574989 |
gdb_20819 | CCc1cnnn1C | 3.34567 | 1.83821 | 1.30729 | 4.9009 | 70.33 | -0.2447 | 0.0065 | 0.2511 | 957.6007 | 0.143118 | -360.05345 | -360.045366 | -360.044422 | -360.086513 | 28.511 | -1,609.905715 | -1,619.941466 | -1,629.42501 | -1,496.542449 |
gdb_115959 | COC1OCC2COC12 | 2.74331 | 1.54715 | 1.22339 | 1.5251 | 70.56 | -0.2461 | 0.0687 | 0.3148 | 1,077.387 | 0.160202 | -460.133427 | -460.125255 | -460.12431 | -460.166817 | 30.091 | -1,792.371527 | -1,804.129791 | -1,814.798071 | -1,663.557107 |
gdb_60747 | OC(C=O)C(=O)N1CC1 | 3.25912 | 1.02341 | 0.9539 | 4.4977 | 68.46 | -0.2593 | -0.0506 | 0.2087 | 1,268.6671 | 0.121786 | -475.015785 | -475.006688 | -475.005744 | -475.050758 | 31.673 | -1,570.288562 | -1,578.800094 | -1,587.690014 | -1,462.215824 |
gdb_72054 | CC12OC3CC1C23C#N | 2.5293 | 1.65392 | 1.28202 | 3.588 | 74.97 | -0.2545 | 0.0056 | 0.2601 | 1,015.4581 | 0.124362 | -400.70586 | -400.69829 | -400.697345 | -400.737879 | 29.043 | -1,649.15954 | -1,658.630534 | -1,667.519826 | -1,539.745189 |
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