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_128370 | CNc1c(con1)C#C | 2.22037 | 1.58034 | 0.9299 | 2.8341 | 77.34 | -0.2223 | -0.0192 | 0.2031 | 1,197.8783 | 0.111974 | -416.768859 | -416.760283 | -416.759339 | -416.802253 | 31.233 | -1,540.087809 | -1,548.038348 | -1,556.335272 | -1,437.913656 |
gdb_29107 | NC1=COC(=O)C(=N)O1 | 3.11995 | 1.49207 | 1.01485 | 5.3747 | 64.58 | -0.2434 | -0.0615 | 0.1819 | 1,071.1211 | 0.088948 | -489.905277 | -489.89733 | -489.896385 | -489.939009 | 28.508 | -1,352.682246 | -1,359.249127 | -1,366.359432 | -1,263.579105 |
gdb_64007 | CC1(O)CC=C2COC12 | 2.67334 | 1.59418 | 1.29508 | 2.2494 | 76.75 | -0.2382 | 0.0035 | 0.2418 | 1,042.814 | 0.158504 | -422.990757 | -422.982441 | -422.981497 | -423.023072 | 32.747 | -1,839.520671 | -1,851.189201 | -1,861.858109 | -1,710.287702 |
gdb_120631 | CCCC1CC1(C)CO | 4.28531 | 0.6589 | 0.62885 | 1.344 | 90.61 | -0.2581 | 0.0758 | 0.3339 | 1,913.2986 | 0.22678 | -389.484627 | -389.473304 | -389.47236 | -389.521346 | 41.244 | -2,285.076534 | -2,300.190088 | -2,314.416972 | -2,118.750253 |
gdb_51213 | O=COC12CC3C1CC23 | 3.79833 | 1.19838 | 1.06729 | 4.0653 | 73.77 | -0.2771 | 0.0022 | 0.2793 | 1,137.6745 | 0.135657 | -421.771456 | -421.763994 | -421.76305 | -421.804236 | 28.279 | -1,702.249939 | -1,712.677256 | -1,722.160172 | -1,586.679724 |
gdb_38940 | C1C2CC3OCOC2C13 | 3.05441 | 1.87918 | 1.62222 | 1.6141 | 73.07 | -0.2452 | 0.0896 | 0.3348 | 897.1587 | 0.164135 | -423.012348 | -423.006168 | -423.005224 | -423.042576 | 26.672 | -1,853.069218 | -1,866.078107 | -1,876.747015 | -1,722.526638 |
gdb_6157 | CCC1CC(C)(C)O1 | 3.99296 | 1.21136 | 1.18738 | 1.4723 | 78.6 | -0.2381 | 0.0834 | 0.3215 | 1,183.8171 | 0.198268 | -350.212377 | -350.202937 | -350.201993 | -350.246389 | 35.222 | -2,018.427879 | -2,032.056747 | -2,044.505271 | -1,872.901012 |
gdb_124923 | CC1=C(C)C(=N)N=NN1 | 2.3146 | 1.84707 | 1.04043 | 5.3873 | 82.08 | -0.2154 | -0.0456 | 0.1698 | 1,117.6574 | 0.136221 | -414.180266 | -414.171448 | -414.170504 | -414.214174 | 32.014 | -1,637.031674 | -1,646.606834 | -1,656.08975 | -1,521.448909 |
gdb_22113 | CC(O)CC(CO)=NO | 2.90056 | 0.86934 | 0.7801 | 1.9159 | 74.77 | -0.2554 | -0.0024 | 0.253 | 1,538.4221 | 0.167794 | -477.374273 | -477.363502 | -477.362558 | -477.410807 | 38.666 | -1,794.557768 | -1,805.573061 | -1,816.834965 | -1,660.722649 |
gdb_14235 | OC1C2C3C1CC23O | 4.79 | 1.71875 | 1.51815 | 0.9097 | 63.73 | -0.242 | 0.0751 | 0.317 | 840.7025 | 0.130532 | -383.675487 | -383.668674 | -383.66773 | -383.705922 | 27.579 | -1,545.876579 | -1,555.821969 | -1,564.712517 | -1,437.961974 |
gdb_64038 | CC1(C)OC=NC1C=O | 2.3095 | 1.63481 | 1.22574 | 1.7634 | 71.51 | -0.2472 | -0.0347 | 0.2125 | 1,065.4477 | 0.145677 | -439.116259 | -439.107283 | -439.106339 | -439.150428 | 32.769 | -1,769.670134 | -1,780.035328 | -1,790.11124 | -1,647.977941 |
gdb_62863 | CC1(C)C2OC1C1NC21 | 2.76601 | 1.8605 | 1.43134 | 1.5037 | 77.23 | -0.2317 | 0.0754 | 0.3072 | 979.2653 | 0.171519 | -403.070793 | -403.063039 | -403.062094 | -403.102493 | 31.911 | -1,877.473043 | -1,890.382785 | -1,901.644062 | -1,741.116592 |
gdb_123600 | C1C2CN1C1=NNN=C21 | 4.22793 | 1.68719 | 1.4564 | 1.9424 | 69.96 | -0.2404 | -0.0003 | 0.2401 | 875.7897 | 0.117265 | -412.907145 | -412.901123 | -412.900179 | -412.937435 | 24.328 | -1,465.988408 | -1,475.540978 | -1,483.837902 | -1,361.506277 |
gdb_97742 | CCC#CC1C2CC1C2 | 5.68175 | 0.67559 | 0.65511 | 0.2092 | 94.61 | -0.2354 | 0.0531 | 0.2886 | 1,819.1897 | 0.183014 | -349.883621 | -349.874621 | -349.873677 | -349.921958 | 33.406 | -2,045.300952 | -2,058.318626 | -2,070.173526 | -1,906.987928 |
gdb_25171 | N=C1OC=NC=C1C#C | 3.13338 | 1.52632 | 1.02636 | 1.2293 | 79.25 | -0.2331 | -0.0741 | 0.159 | 1,062.1463 | 0.089723 | -415.605376 | -415.597993 | -415.597048 | -415.637389 | 27.684 | -1,437.843375 | -1,444.765426 | -1,451.875731 | -1,348.173594 |
gdb_122594 | CCCOC1CNC1=O | 3.66345 | 0.79494 | 0.68774 | 2.6329 | 77.51 | -0.2313 | 0.0251 | 0.2563 | 1,673.2194 | 0.169807 | -440.298404 | -440.2885 | -440.287556 | -440.3345 | 34.655 | -1,883.625141 | -1,895.185112 | -1,906.447016 | -1,749.771196 |
gdb_34706 | C#CC1C2C3C1N=CN23 | 4.52009 | 1.39704 | 1.24782 | 1.4228 | 74.3 | -0.2441 | -0.0182 | 0.2259 | 978.2226 | 0.113696 | -379.585349 | -379.578661 | -379.577717 | -379.616322 | 26.847 | -1,561.609485 | -1,570.745388 | -1,579.042312 | -1,458.172156 |
gdb_53717 | C#CC#CC#CC(=O)N | 11.40399 | 0.46393 | 0.44579 | 3.7775 | 107.3 | -0.2478 | -0.0798 | 0.1681 | 2,245.2658 | 0.075317 | -398.304997 | -398.295577 | -398.294633 | -398.340225 | 32.151 | -1,398.29964 | -1,403.055531 | -1,409.573467 | -1,317.640888 |
gdb_46670 | O=C1CNC2C3CC12O3 | 2.85455 | 1.81681 | 1.35939 | 3.7771 | 69.4 | -0.2401 | -0.0358 | 0.2043 | 935.2935 | 0.125157 | -437.787951 | -437.781168 | -437.780224 | -437.819079 | 27.308 | -1,563.996529 | -1,573.960744 | -1,582.850664 | -1,453.767043 |
gdb_124145 | CC#Cc1nc(no1)C | 6.79456 | 0.75953 | 0.68903 | 2.5119 | 83 | -0.2575 | -0.0476 | 0.2099 | 1,615.9783 | 0.111326 | -416.800655 | -416.791691 | -416.790747 | -416.83741 | 30.297 | -1,560.040085 | -1,567.74715 | -1,576.044074 | -1,459.97499 |
gdb_82442 | CC12CC3C1C2(C)C3O | 2.62897 | 1.67359 | 1.20211 | 1.7909 | 82.39 | -0.2389 | 0.0806 | 0.3195 | 1,097.7817 | 0.181743 | -387.048267 | -387.03946 | -387.038516 | -387.080897 | 34.869 | -2,011.941946 | -2,025.080102 | -2,036.935002 | -1,869.791705 |
gdb_90782 | CC1CC2C3C1CC23O | 3.7214 | 1.3001 | 1.19746 | 1.2451 | 81.07 | -0.2421 | 0.0827 | 0.3248 | 1,121.8435 | 0.183801 | -387.075604 | -387.067594 | -387.06665 | -387.107548 | 32.801 | -2,029.09616 | -2,042.73444 | -2,054.58934 | -1,886.515447 |
gdb_39899 | C1NC11C2CCC1OC2 | 2.61065 | 1.76452 | 1.56903 | 1.7991 | 77.45 | -0.2359 | 0.0781 | 0.314 | 966.1372 | 0.174509 | -403.128964 | -403.121791 | -403.120847 | -403.160252 | 29.464 | -1,913.975869 | -1,927.250194 | -1,938.512098 | -1,777.360884 |
gdb_88237 | CN1CC1C#CC1CO1 | 4.23147 | 0.71775 | 0.66231 | 2.4215 | 84.78 | -0.2305 | 0.0164 | 0.2469 | 1,697.9141 | 0.145973 | -401.856419 | -401.847151 | -401.846207 | -401.892383 | 32.816 | -1,743.294048 | -1,753.476637 | -1,763.552549 | -1,622.984258 |
gdb_11177 | O=C1CCC(N1)C#C | 3.885 | 1.53881 | 1.34074 | 3.4532 | 66.75 | -0.2437 | 0.0214 | 0.2652 | 932.6668 | 0.119674 | -362.675655 | -362.668274 | -362.66733 | -362.707572 | 27.64 | -1,534.053682 | -1,542.754094 | -1,551.051646 | -1,433.702443 |
gdb_79278 | CC1C2C3N2CC1C3=O | 2.22385 | 2.12458 | 1.58016 | 2.6303 | 73.82 | -0.2388 | -0.0208 | 0.2181 | 928.1657 | 0.150168 | -401.960651 | -401.953639 | -401.952694 | -401.991834 | 28.353 | -1,808.700566 | -1,820.298815 | -1,830.3741 | -1,685.390655 |
gdb_36870 | C1CC=C(C1)CN2CC2 | 4.43929 | 0.88145 | 0.77917 | 1.0288 | 89.89 | -0.2266 | 0.0286 | 0.2552 | 1,527.8167 | 0.19554 | -367.194272 | -367.185463 | -367.184519 | -367.228612 | 33.171 | -2,091.290459 | -2,105.315913 | -2,117.763809 | -1,943.475694 |
gdb_29212 | c1c(c(coc1=O)O)N | 3.22581 | 1.38818 | 0.97081 | 6.3352 | 69.59 | -0.2087 | -0.0309 | 0.1778 | 1,111.658 | 0.101126 | -473.881615 | -473.873624 | -473.87268 | -473.913813 | 30.564 | -1,486.438299 | -1,493.866751 | -1,501.570679 | -1,389.995186 |
gdb_69506 | CC12CC1(C)C1(O)CC21 | 2.37618 | 1.62191 | 1.34326 | 1.369 | 82.52 | -0.2377 | 0.0747 | 0.3124 | 1,084.5422 | 0.180943 | -387.053352 | -387.044179 | -387.043235 | -387.08629 | 36.028 | -2,015.132829 | -2,028.041317 | -2,039.896217 | -1,873.175861 |
gdb_115298 | CCC1CC=C(C)CO1 | 3.86862 | 0.95408 | 0.80449 | 1.0861 | 89.08 | -0.2334 | 0.0291 | 0.2625 | 1,517.9081 | 0.205574 | -388.315207 | -388.305567 | -388.304623 | -388.349502 | 36.451 | -2,179.106579 | -2,193.499125 | -2,206.540017 | -2,024.630178 |
gdb_91515 | CC1CC2OC12C(C)=O | 2.61399 | 1.39161 | 1.12711 | 2.0796 | 76.62 | -0.2487 | -0.0273 | 0.2215 | 1,165.4782 | 0.156588 | -423.017782 | -423.008527 | -423.007583 | -423.052093 | 33.862 | -1,856.479101 | -1,867.5584 | -1,878.227308 | -1,728.498641 |
gdb_70297 | CC12CC3(CO3)CC1N2 | 3.51129 | 1.29688 | 1.17434 | 2.7631 | 78.42 | -0.2397 | 0.0827 | 0.3224 | 1,129.9075 | 0.171712 | -403.12603 | -403.117978 | -403.117034 | -403.158226 | 32.141 | -1,912.134757 | -1,924.857502 | -1,936.119406 | -1,776.089551 |
gdb_40460 | C1NC1C12CC3C(O1)C23 | 4.04327 | 1.32228 | 1.24229 | 1.2761 | 74.78 | -0.2274 | 0.0725 | 0.2999 | 1,052.4475 | 0.148772 | -401.846903 | -401.839767 | -401.838823 | -401.878745 | 28.619 | -1,737.322672 | -1,748.84311 | -1,758.919022 | -1,614.42629 |
gdb_111051 | CCC12CC(C1)C2OC | 2.91972 | 1.12619 | 0.9618 | 0.8244 | 87.07 | -0.247 | 0.0939 | 0.3409 | 1,367.5276 | 0.205188 | -388.240194 | -388.230683 | -388.229739 | -388.274831 | 35.773 | -2,132.035246 | -2,146.508741 | -2,159.549633 | -1,977.773454 |
gdb_8290 | OC1CC(CC=O)C1 | 6.69844 | 0.88086 | 0.83184 | 3.1034 | 69.36 | -0.2454 | -0.0207 | 0.2247 | 1,341.1298 | 0.152215 | -384.935004 | -384.926417 | -384.925473 | -384.969144 | 30.68 | -1,708.383212 | -1,718.992507 | -1,729.069047 | -1,589.422566 |
gdb_67968 | CC12COCC1C(=O)N2 | 2.3054 | 1.80949 | 1.29897 | 4.0504 | 71.6 | -0.2457 | 0.029 | 0.2747 | 1,022.0074 | 0.148593 | -439.117551 | -439.109607 | -439.108663 | -439.149818 | 30.711 | -1,770.480875 | -1,781.493658 | -1,791.56957 | -1,647.595161 |
gdb_56366 | CC(C#C)(C#N)N1CC1 | 2.03526 | 1.52243 | 1.30934 | 2.5148 | 78.77 | -0.2622 | 0.0026 | 0.2648 | 1,092.6506 | 0.133157 | -380.808131 | -380.798728 | -380.797784 | -380.842075 | 34.582 | -1,701.064575 | -1,710.273897 | -1,719.756813 | -1,586.120614 |
gdb_66193 | CC1(CC=CCN1)C#N | 2.26706 | 1.51825 | 1.40535 | 4.3391 | 79.82 | -0.2409 | 0.0132 | 0.2541 | 1,066.9535 | 0.16061 | -382.089996 | -382.081463 | -382.080519 | -382.122744 | 32.949 | -1,877.594779 | -1,889.12714 | -1,899.796048 | -1,748.529356 |
gdb_46511 | O=C1CCC2(CN2)CN1 | 3.64095 | 1.20491 | 1.0387 | 4.04 | 75.92 | -0.2371 | 0.0328 | 0.2698 | 1,174.9634 | 0.162292 | -419.229533 | -419.22156 | -419.220616 | -419.262213 | 30.991 | -1,828.47965 | -1,840.362788 | -1,851.031696 | -1,699.115532 |
gdb_81929 | CC1C2OC2C(=O)N1C | 2.2394 | 1.95291 | 1.17302 | 4.0349 | 72.35 | -0.2401 | 0.0074 | 0.2475 | 1,056.981 | 0.147713 | -439.10817 | -439.09973 | -439.098786 | -439.141105 | 31.404 | -1,764.594214 | -1,775.295752 | -1,785.371664 | -1,642.127675 |
gdb_53724 | C(#CC(=O)N)C(=O)C#N | 3.68633 | 0.69128 | 0.64817 | 5.0642 | 71.31 | -0.2934 | -0.1234 | 0.17 | 1,633.8401 | 0.063667 | -451.55021 | -451.540983 | -451.540039 | -451.58643 | 30.089 | -1,266.89298 | -1,270.880173 | -1,276.805112 | -1,192.978068 |
gdb_78480 | CC1C2C1C1COCC21 | 3.09566 | 1.32858 | 1.32611 | 1.5229 | 81.45 | -0.2277 | 0.0896 | 0.3172 | 1,109.6257 | 0.184768 | -387.064605 | -387.056879 | -387.055935 | -387.096521 | 31.075 | -2,022.194188 | -2,036.010681 | -2,047.865581 | -1,879.595905 |
gdb_11960 | COC12CC1(O)CC2 | 3.44788 | 1.68601 | 1.40148 | 1.8362 | 68.73 | -0.2227 | 0.0781 | 0.3007 | 954.2446 | 0.151976 | -384.891617 | -384.883145 | -384.882201 | -384.924464 | 31.175 | -1,681.157479 | -1,691.838938 | -1,701.915477 | -1,561.385464 |
gdb_62830 | CC1(C)C2CC11COC21 | 2.54322 | 1.81832 | 1.46559 | 1.7084 | 83.24 | -0.2378 | 0.0547 | 0.2925 | 1,006.829 | 0.181708 | -386.949614 | -386.941457 | -386.940513 | -386.981592 | 33.338 | -1,950.036301 | -1,963.582338 | -1,975.437238 | -1,807.476924 |
gdb_22393 | CC(=NO)CC1COC1 | 4.35677 | 0.75755 | 0.68665 | 1.3574 | 78.77 | -0.2452 | 0.0084 | 0.2536 | 1,623.6096 | 0.169135 | -440.22312 | -440.213218 | -440.212274 | -440.259374 | 34.922 | -1,836.383753 | -1,847.944979 | -1,859.206883 | -1,702.628955 |
gdb_5876 | CC(C)(CCC=O)O | 4.19223 | 0.91679 | 0.90378 | 3.1944 | 72.79 | -0.2472 | -0.0169 | 0.2303 | 1,357.1516 | 0.173126 | -386.159601 | -386.149668 | -386.148724 | -386.194555 | 35.778 | -1,848.977231 | -1,860.519004 | -1,871.781536 | -1,717.156416 |
gdb_11784 | CCC12CC(O1)C=C2 | 4.11533 | 1.77293 | 1.62741 | 1.6035 | 71.29 | -0.2316 | 0.0033 | 0.235 | 878.082 | 0.153937 | -347.762674 | -347.755503 | -347.754559 | -347.793902 | 28.402 | -1,736.920439 | -1,748.418914 | -1,758.495454 | -1,616.38851 |
gdb_112485 | CN=C1OC(CO)C1O | 2.42071 | 1.18449 | 0.89509 | 1.0919 | 71.27 | -0.259 | 0.0095 | 0.2685 | 1,324.7522 | 0.145632 | -476.202726 | -476.192748 | -476.191804 | -476.238459 | 34.515 | -1,687.253102 | -1,696.988904 | -1,707.064816 | -1,566.286309 |
gdb_56446 | OC(C#C)C(=O)C1CN1 | 2.59963 | 1.23675 | 0.92387 | 2.0994 | 71.92 | -0.2674 | -0.048 | 0.2194 | 1,240.8809 | 0.122191 | -437.829719 | -437.820635 | -437.819691 | -437.864281 | 32.753 | -1,590.206325 | -1,598.726642 | -1,607.616562 | -1,482.131705 |
gdb_68311 | OC12CN(C1)C2C1CN1 | 3.25923 | 1.25199 | 1.12099 | 2.3823 | 75.68 | -0.2396 | 0.0609 | 0.3004 | 1,147.8709 | 0.160547 | -419.091818 | -419.083769 | -419.082825 | -419.125023 | 31.163 | -1,742.062248 | -1,753.897695 | -1,764.566603 | -1,613.027572 |
gdb_127978 | CN=C1ON=C(N)C=N1 | 4.86301 | 1.10895 | 0.91022 | 4.5773 | 76.85 | -0.2283 | -0.084 | 0.1443 | 1,232.5804 | 0.112025 | -450.092557 | -450.084149 | -450.083205 | -450.126366 | 30.49 | -1,445.660254 | -1,453.71496 | -1,462.011884 | -1,343.130304 |
gdb_119649 | CCCC12CC3C1CC23 | 3.60621 | 1.01347 | 0.91861 | 0.22 | 90.55 | -0.277 | 0.0929 | 0.3699 | 1,407.608 | 0.206059 | -351.09058 | -351.081896 | -351.080952 | -351.124373 | 33.903 | -2,174.826967 | -2,189.82004 | -2,202.860932 | -2,020.291581 |
gdb_64436 | CC1(O)COCC=CC1 | 2.50299 | 1.44602 | 1.16659 | 0.2795 | 79.8 | -0.2427 | 0.0157 | 0.2584 | 1,148.2449 | 0.182207 | -424.226157 | -424.217062 | -424.216118 | -424.25965 | 35.286 | -1,986.893669 | -1,999.850475 | -2,011.705375 | -1,845.028945 |
gdb_18078 | CC#CC1C2COC12 | 4.83398 | 1.21834 | 1.13454 | 1.4475 | 73.84 | -0.2224 | 0.0542 | 0.2766 | 1,102.0694 | 0.129543 | -346.530283 | -346.522349 | -346.521405 | -346.563995 | 28.095 | -1,591.435615 | -1,600.678195 | -1,609.568743 | -1,485.83338 |
gdb_83719 | NC1C2NCC2OC1=O | 2.63456 | 1.75268 | 1.25288 | 4.3504 | 67.34 | -0.2328 | 0.011 | 0.2438 | 1,001.6698 | 0.139037 | -455.155482 | -455.14799 | -455.147046 | -455.187542 | 28.945 | -1,645.678748 | -1,656.085985 | -1,665.568901 | -1,529.040513 |
gdb_91136 | OC1CC2C3CCC3C12 | 2.69807 | 1.62072 | 1.405 | 1.3365 | 80.8 | -0.2404 | 0.0669 | 0.3073 | 1,029.3367 | 0.184605 | -387.033983 | -387.026414 | -387.02547 | -387.065632 | 31.425 | -2,002.978608 | -2,016.89362 | -2,028.74852 | -1,860.21278 |
gdb_115480 | CCC1CCC(CO)=C1 | 2.51293 | 0.98659 | 0.74049 | 1.5029 | 89.49 | -0.2229 | 0.0346 | 0.2575 | 1,600.9648 | 0.205449 | -388.307399 | -388.297305 | -388.296361 | -388.342851 | 37.079 | -2,174.206988 | -2,188.314646 | -2,201.355538 | -2,020.456616 |
gdb_17290 | CC12COC1C1CC21 | 3.1004 | 2.44482 | 1.86042 | 1.9178 | 70.26 | -0.2434 | 0.0662 | 0.3096 | 796.008 | 0.154455 | -347.745296 | -347.738503 | -347.737558 | -347.77572 | 27.562 | -1,726.015588 | -1,737.751261 | -1,747.827173 | -1,604.979142 |
gdb_96536 | OC1CCOCCC1=O | 2.43408 | 1.49094 | 1.01005 | 2.3375 | 71.69 | -0.2601 | -0.0302 | 0.2299 | 1,170.448 | 0.159864 | -460.184389 | -460.176062 | -460.175118 | -460.217626 | 31.982 | -1,824.350641 | -1,836.01164 | -1,846.680548 | -1,695.440212 |
gdb_30155 | CC1CC2=C(C)N=CN12 | 3.58809 | 1.27138 | 1.00617 | 3.9629 | 83.94 | -0.2046 | 0.0453 | 0.25 | 1,222.5605 | 0.160474 | -382.088841 | -382.080321 | -382.079377 | -382.122382 | 31.525 | -1,876.870006 | -1,888.410524 | -1,899.079432 | -1,748.302197 |
gdb_89021 | CC1CC1OCC(C)=O | 3.27645 | 0.94037 | 0.87593 | 2.9494 | 80.15 | -0.236 | -0.0158 | 0.2202 | 1,453.8478 | 0.179053 | -424.222064 | -424.211654 | -424.21071 | -424.258932 | 36.872 | -1,984.325275 | -1,996.456907 | -2,008.311807 | -1,844.578393 |
gdb_3012 | CCC(C)C1CC1 | 4.5769 | 1.57102 | 1.28598 | 0.0772 | 74.56 | -0.271 | 0.0918 | 0.3627 | 1,015.7505 | 0.194089 | -274.982348 | -274.973751 | -274.972807 | -275.015131 | 31.808 | -1,914.606515 | -1,927.87582 | -1,939.731975 | -1,777.691581 |
gdb_22727 | CC1C(CC11CC1)=NO | 2.99745 | 1.1219 | 0.90584 | 0.7614 | 83.91 | -0.2402 | 0.0074 | 0.2475 | 1,328.9171 | 0.169074 | -403.085966 | -403.076666 | -403.075722 | -403.120269 | 35.217 | -1,886.994237 | -1,898.93385 | -1,910.195754 | -1,752.271192 |
gdb_21824 | c1c(cn[nH]1)NC=O | 5.89878 | 1.44675 | 1.1618 | 5.5531 | 62.56 | -0.2193 | 0.0063 | 0.2256 | 940.5971 | 0.098315 | -394.819428 | -394.812698 | -394.811754 | -394.850813 | 24.469 | -1,327.064191 | -1,334.394751 | -1,341.50631 | -1,239.133865 |
gdb_74999 | CC1=NC2CNC2CO1 | 3.62477 | 1.33564 | 1.07193 | 1.2717 | 76.57 | -0.2163 | 0.0261 | 0.2424 | 1,148.3981 | 0.161629 | -419.200247 | -419.192245 | -419.191301 | -419.232976 | 30.516 | -1,810.102421 | -1,821.967361 | -1,832.636269 | -1,680.769051 |
gdb_44179 | O=C1CC2C(CN12)C#C | 4.89503 | 1.05278 | 0.94559 | 3.0992 | 76.21 | -0.2455 | -0.01 | 0.2355 | 1,206.3106 | 0.123866 | -400.701367 | -400.693553 | -400.692609 | -400.733959 | 29.709 | -1,646.340143 | -1,655.658024 | -1,664.547944 | -1,537.285353 |
gdb_128703 | COc1cc(on1)C#N | 7.31274 | 0.88786 | 0.79572 | 4.3642 | 70.02 | -0.2752 | -0.0686 | 0.2065 | 1,334.8126 | 0.089333 | -452.739343 | -452.731557 | -452.730613 | -452.772079 | 27.432 | -1,385.23302 | -1,391.901558 | -1,399.01249 | -1,295.760904 |
gdb_55729 | CC(=O)CC1(CO1)C=O | 2.45995 | 1.27522 | 1.03959 | 3.9855 | 69.85 | -0.254 | -0.0308 | 0.2232 | 1,210.7541 | 0.131385 | -458.969829 | -458.960186 | -458.959242 | -459.005321 | 33.463 | -1,690.054929 | -1,699.113022 | -1,708.595938 | -1,575.930495 |
gdb_103921 | CC12CC1C(C)(CO)O2 | 2.92766 | 1.22278 | 1.14845 | 2.6176 | 78.6 | -0.2381 | 0.0729 | 0.311 | 1,202.7473 | 0.180444 | -424.195022 | -424.185609 | -424.184665 | -424.228601 | 36.428 | -1,967.356177 | -1,980.113435 | -1,991.968335 | -1,825.545418 |
gdb_29807 | Cn1cc(cc1C#C)O | 3.22741 | 1.22273 | 0.89179 | 0.8847 | 85.04 | -0.1879 | -0.0012 | 0.1868 | 1,243.5995 | 0.123048 | -400.749716 | -400.740585 | -400.739641 | -400.78422 | 33.298 | -1,676.679575 | -1,685.171027 | -1,694.060947 | -1,568.824583 |
gdb_17274 | CC1CN1CC1CO1 | 5.07541 | 1.06058 | 0.98443 | 2.1093 | 71.95 | -0.2302 | 0.0857 | 0.3159 | 1,230.8049 | 0.164359 | -365.003957 | -364.995467 | -364.994523 | -365.037661 | 30.731 | -1,739.380902 | -1,750.939618 | -1,761.609153 | -1,613.409098 |
gdb_120754 | CCCC1NC1C1CN1 | 3.22339 | 0.84658 | 0.751 | 2.7402 | 86.54 | -0.2321 | 0.0691 | 0.3012 | 1,633.1012 | 0.206747 | -384.423761 | -384.413987 | -384.413043 | -384.459265 | 36.079 | -2,086.350081 | -2,100.657914 | -2,113.698806 | -1,932.272148 |
gdb_57613 | CC(O)(CC#N)C1CC1 | 3.51816 | 0.96276 | 0.92274 | 5.1252 | 79.2 | -0.2792 | 0.0307 | 0.3099 | 1,345.5692 | 0.168797 | -403.151606 | -403.1416 | -403.140656 | -403.187006 | 36.832 | -1,928.183927 | -1,939.68052 | -1,950.942424 | -1,794.14926 |
gdb_71013 | CC12CC3(CCC3O1)C2 | 3.66452 | 1.45733 | 1.31308 | 1.4056 | 83.04 | -0.2345 | 0.0808 | 0.3153 | 1,060.6696 | 0.183899 | -387.039308 | -387.031843 | -387.030899 | -387.070501 | 31.702 | -2,006.320093 | -2,020.300366 | -2,032.155266 | -1,863.268121 |
gdb_58055 | CC(O)C(C#N)C1CC1 | 1.92052 | 1.44266 | 0.87785 | 3.4365 | 79.45 | -0.2765 | 0.0323 | 0.3088 | 1,337.1078 | 0.16922 | -403.150171 | -403.14015 | -403.139206 | -403.185635 | 36.429 | -1,927.283452 | -1,938.770632 | -1,950.032536 | -1,793.288945 |
gdb_66354 | CC1(CCOCO1)C#C | 2.35509 | 1.46303 | 1.34332 | 1.6988 | 76.44 | -0.2574 | 0.0357 | 0.2931 | 1,082.484 | 0.158703 | -422.996874 | -422.988259 | -422.987315 | -423.029564 | 33.628 | -1,843.359143 | -1,854.840048 | -1,865.508956 | -1,714.361491 |
gdb_82572 | CC1C2OC3(COC3)C12 | 3.40035 | 1.33383 | 1.16403 | 2.4818 | 74.7 | -0.2405 | 0.0668 | 0.3073 | 1,109.2333 | 0.158588 | -422.958849 | -422.950718 | -422.949774 | -422.991692 | 31.02 | -1,819.498114 | -1,831.282733 | -1,841.951641 | -1,690.59647 |
gdb_4462 | Cc1c(cc(o1)N)N | 3.52808 | 1.77013 | 1.19126 | 2.3044 | 70.03 | -0.1627 | 0.052 | 0.2147 | 986.6914 | 0.130776 | -379.949118 | -379.940642 | -379.939698 | -379.981676 | 31.093 | -1,556.707384 | -1,565.6086 | -1,574.499147 | -1,449.764791 |
gdb_77735 | CC12C3CC=C(C13)C2O | 2.33454 | 1.98921 | 1.36443 | 1.7578 | 82.55 | -0.2124 | -0.0338 | 0.1786 | 999.6879 | 0.159009 | -385.796476 | -385.788673 | -385.787729 | -385.828166 | 31.665 | -1,854.283447 | -1,866.274517 | -1,876.943425 | -1,724.914309 |
gdb_75286 | CC1=CCC2C3CC2C13 | 2.95202 | 1.63059 | 1.21479 | 0.0161 | 88.64 | -0.2199 | 0.0272 | 0.2471 | 1,093.7564 | 0.185214 | -349.930583 | -349.923266 | -349.922321 | -349.961915 | 30.508 | -2,074.77003 | -2,088.843802 | -2,100.698074 | -1,932.061305 |
gdb_95610 | CN1CCOC(=O)C1=N | 2.37657 | 1.79029 | 1.05985 | 5.062 | 71.46 | -0.2342 | -0.0437 | 0.1905 | 1,098.422 | 0.137613 | -455.18431 | -455.175968 | -455.175023 | -455.217637 | 30.315 | -1,663.768577 | -1,673.642432 | -1,683.12472 | -1,547.925396 |
gdb_38572 | C1C2C3CC4C(C2O3)N14 | 2.8409 | 2.1638 | 2.01099 | 1.1878 | 71.87 | -0.2284 | 0.071 | 0.2994 | 807.2659 | 0.152736 | -401.924953 | -401.919337 | -401.918393 | -401.954527 | 24.952 | -1,786.29975 | -1,798.774001 | -1,808.849913 | -1,661.980177 |
gdb_94976 | CC1OCC2C3CC12C3 | 2.7335 | 1.71407 | 1.33086 | 1.4681 | 82.59 | -0.2403 | 0.088 | 0.3283 | 1,041.612 | 0.184667 | -387.024824 | -387.017293 | -387.016348 | -387.0566 | 30.859 | -1,997.231253 | -2,011.17011 | -2,023.024383 | -1,854.545119 |
gdb_49363 | O=CC1C(C=O)C1C#C | 1.69313 | 1.45365 | 0.96926 | 3.0374 | 74.51 | -0.2555 | -0.0483 | 0.2071 | 1,229.8835 | 0.108984 | -420.591334 | -420.582302 | -420.581358 | -420.625805 | 31.938 | -1,589.564383 | -1,597.229406 | -1,605.52633 | -1,488.426248 |
gdb_61077 | OC(C=O)C1CCCO1 | 3.44917 | 1.06455 | 0.88053 | 2.8099 | 72.22 | -0.253 | -0.0337 | 0.2193 | 1,315.7952 | 0.158853 | -460.177239 | -460.168373 | -460.167429 | -460.211743 | 32.288 | -1,819.863951 | -1,831.186724 | -1,841.855632 | -1,691.748576 |
gdb_108421 | CCC12COC1C=CC2 | 2.63895 | 1.49805 | 1.17129 | 1.998 | 82.07 | -0.2387 | 0.0128 | 0.2516 | 1,140.9028 | 0.18356 | -387.088028 | -387.079706 | -387.078762 | -387.120812 | 32.452 | -2,036.892331 | -2,050.334829 | -2,062.189729 | -1,894.838727 |
gdb_34032 | C#CC12COCCC1N2 | 3.24395 | 1.31684 | 1.13168 | 2.1017 | 78.4 | -0.2404 | 0.0374 | 0.2778 | 1,116.8002 | 0.14901 | -401.891972 | -401.884064 | -401.88312 | -401.924206 | 31.085 | -1,765.603876 | -1,776.639876 | -1,786.715788 | -1,642.953476 |
gdb_94510 | CC1CCC1C(=O)C#N | 2.73434 | 1.17511 | 1.04367 | 3.8711 | 77.42 | -0.2875 | -0.0844 | 0.203 | 1,218.7952 | 0.146533 | -401.963269 | -401.95407 | -401.953126 | -401.998354 | 32.783 | -1,810.343385 | -1,820.569271 | -1,830.645183 | -1,689.482014 |
gdb_115294 | COC1OCC(C)=C1C | 2.71851 | 1.24653 | 0.9369 | 1.1667 | 83.11 | -0.2349 | 0.0223 | 0.2573 | 1,331.2973 | 0.180432 | -424.241756 | -424.231607 | -424.230663 | -424.276935 | 36.08 | -1,996.682182 | -2,008.977594 | -2,020.832494 | -1,855.875438 |
gdb_18474 | CCC1C2C(O)CN12 | 3.29936 | 1.62987 | 1.42522 | 1.7772 | 71.07 | -0.2292 | 0.0587 | 0.2879 | 974.6762 | 0.165685 | -365.010872 | -365.002765 | -365.00182 | -365.04322 | 30.758 | -1,743.720127 | -1,755.519178 | -1,766.188086 | -1,616.89742 |
gdb_126296 | CCC1=CC(=O)ON=N1 | 3.54576 | 1.14901 | 0.92416 | 4.8615 | 71.74 | -0.275 | -0.1031 | 0.1719 | 1,234.4816 | 0.11097 | -453.933399 | -453.925183 | -453.924239 | -453.966823 | 29.582 | -1,506.662287 | -1,514.838101 | -1,523.135025 | -1,404.250935 |
gdb_81171 | OC1C2CCC1(N2)C=O | 2.53845 | 1.49552 | 1.33002 | 2.6076 | 72.2 | -0.2496 | -0.0361 | 0.2134 | 1,035.3178 | 0.148362 | -439.062421 | -439.054395 | -439.053451 | -439.095036 | 30.878 | -1,735.886304 | -1,746.847632 | -1,756.923544 | -1,613.218962 |
gdb_123449 | C(C1CN1)N1N=CC=N1 | 4.74674 | 1.03133 | 0.94154 | 1.4206 | 74.63 | -0.2518 | -0.0052 | 0.2466 | 1,251.6785 | 0.139212 | -414.160849 | -414.153189 | -414.152244 | -414.194554 | 27.771 | -1,624.847332 | -1,635.149147 | -1,644.631436 | -1,509.137182 |
gdb_60581 | CN1CC1C(O)C1CO1 | 3.71189 | 0.97789 | 0.86713 | 2.3238 | 75.98 | -0.2267 | 0.0785 | 0.3052 | 1,380.156 | 0.169605 | -440.218802 | -440.209488 | -440.208544 | -440.253315 | 34.435 | -1,833.674169 | -1,845.60437 | -1,856.866274 | -1,698.826878 |
gdb_10792 | N=C1OCC(=O)CO1 | 5.17616 | 1.64471 | 1.30899 | 1.7445 | 56.02 | -0.2576 | -0.0491 | 0.2085 | 864.6132 | 0.095775 | -435.755845 | -435.749073 | -435.748129 | -435.787381 | 24.545 | -1,311.364543 | -1,318.668748 | -1,325.780307 | -1,223.633137 |
gdb_120699 | CCCC1NC1C(N)=O | 3.24914 | 0.81687 | 0.72673 | 4.5512 | 81.22 | -0.2407 | 0.0228 | 0.2635 | 1,644.0799 | 0.181751 | -420.420958 | -420.410448 | -420.409504 | -420.457603 | 37.253 | -1,948.25794 | -1,960.326193 | -1,972.181093 | -1,808.010934 |
gdb_94526 | OC1COC1C(=O)C#N | 2.68845 | 1.4073 | 1.09908 | 3.8041 | 62.8 | -0.2752 | -0.0899 | 0.1853 | 1,073.1071 | 0.098917 | -473.803701 | -473.795053 | -473.794109 | -473.838013 | 29.829 | -1,437.546563 | -1,444.562741 | -1,452.266669 | -1,342.430004 |
gdb_129365 | N=COCC1=NOC=N1 | 4.47122 | 0.94985 | 0.8346 | 3.7282 | 64.95 | -0.2711 | -0.0409 | 0.2302 | 1,305.7416 | 0.101583 | -469.990125 | -469.982307 | -469.981363 | -470.024151 | 26.817 | -1,393.654191 | -1,401.190574 | -1,408.894502 | -1,297.997974 |
gdb_10547 | COCC1(CC1)C#N | 2.98195 | 1.49272 | 1.13069 | 4.6332 | 70.02 | -0.2689 | 0.0352 | 0.3041 | 1,089.6281 | 0.141159 | -363.852077 | -363.843452 | -363.842508 | -363.885712 | 30.366 | -1,644.417455 | -1,654.114352 | -1,663.597895 | -1,531.773314 |
gdb_55662 | CC(=O)OC(C=O)C#C | 2.53309 | 1.16849 | 0.94952 | 2.3882 | 69.52 | -0.2637 | -0.0394 | 0.2243 | 1,258.7221 | 0.107422 | -457.764269 | -457.754438 | -457.753494 | -457.800263 | 33.279 | -1,561.406799 | -1,568.569815 | -1,576.866739 | -1,460.968336 |
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