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_116121 | OCC1CCOC(=O)O1 | 2.66294 | 1.30508 | 0.91994 | 4.9986 | 65.41 | -0.2781 | 0.0361 | 0.3142 | 1,224.0699 | 0.13654 | -496.141971 | -496.133602 | -496.132658 | -496.175873 | 30.384 | -1,661.399731 | -1,671.256642 | -1,680.739558 | -1,546.021534 |
gdb_49499 | O=CC1C2CC1(N2)C=O | 2.25556 | 1.65651 | 1.16089 | 2.3073 | 70.75 | -0.2463 | -0.0528 | 0.1936 | 1,055.8198 | 0.123144 | -437.819208 | -437.811121 | -437.810177 | -437.85269 | 29.148 | -1,583.610578 | -1,592.756521 | -1,601.646441 | -1,474.858248 |
gdb_115016 | COC1OC=NC11CC1 | 2.55949 | 1.5873 | 1.11977 | 2.0434 | 73.84 | -0.2382 | 0.0199 | 0.2582 | 1,114.8338 | 0.147702 | -439.080424 | -439.07214 | -439.071196 | -439.113593 | 30.853 | -1,747.183349 | -1,757.982779 | -1,768.058691 | -1,624.863647 |
gdb_59842 | CC(C)CC#CCC=O | 4.69526 | 0.52243 | 0.49391 | 2.8776 | 89.69 | -0.2453 | -0.0267 | 0.2186 | 2,242.7795 | 0.178584 | -387.08521 | -387.07404 | -387.073096 | -387.124629 | 38.37 | -2,035.124011 | -2,046.779363 | -2,058.634263 | -1,897.233928 |
gdb_37271 | N1C2C1C1C3C4C3N1C24 | 3.72185 | 1.98954 | 1.89517 | 1.2493 | 72.54 | -0.2205 | 0.0725 | 0.2929 | 793.8673 | 0.140239 | -380.766061 | -380.760581 | -380.759637 | -380.795509 | 24.465 | -1,674.665271 | -1,686.336311 | -1,695.819227 | -1,556.90003 |
gdb_106136 | CC12CC3CC1C23CO | 2.40502 | 1.59347 | 1.25918 | 1.6207 | 83.18 | -0.2266 | 0.0668 | 0.2933 | 1,108.4827 | 0.182591 | -387.040215 | -387.031416 | -387.030472 | -387.073442 | 33.863 | -2,006.889244 | -2,020.03242 | -2,031.88732 | -1,865.113625 |
gdb_80291 | CC1C2CC(=O)OC12C | 2.3267 | 1.57684 | 1.2929 | 4.1673 | 75.26 | -0.2626 | 0.0129 | 0.2755 | 1,084.0242 | 0.158707 | -423.071575 | -423.062974 | -423.06203 | -423.104577 | 32.709 | -1,890.234693 | -1,901.724383 | -1,912.393291 | -1,761.432823 |
gdb_50039 | O=CC1CC11CCCO1 | 3.1713 | 1.06283 | 0.99492 | 3.6243 | 78.15 | -0.2344 | -0.0183 | 0.2161 | 1,269.5099 | 0.158992 | -423.030352 | -423.021886 | -423.020942 | -423.064803 | 31.488 | -1,864.36689 | -1,875.941293 | -1,886.610201 | -1,736.47428 |
gdb_122263 | OCCCC1(CO1)C#N | 2.83043 | 0.82932 | 0.70715 | 4.9601 | 73.25 | -0.2733 | 0.0036 | 0.2769 | 1,590.43 | 0.145526 | -439.066264 | -439.056446 | -439.055502 | -439.102121 | 34.231 | -1,738.297821 | -1,748.134652 | -1,758.210565 | -1,617.664864 |
gdb_27772 | CC1=CC(=N)OC(O)=N1 | 2.09261 | 1.82945 | 0.982 | 1.316 | 74.35 | -0.2256 | -0.0375 | 0.1881 | 1,141.354 | 0.112969 | -454.002031 | -453.994147 | -453.993203 | -454.034464 | 29.723 | -1,549.729484 | -1,558.113632 | -1,566.410556 | -1,446.696272 |
gdb_104013 | CCC1(C)OC2CC1C2 | 2.90905 | 1.39795 | 1.25212 | 1.4327 | 84.8 | -0.2343 | 0.0878 | 0.3221 | 1,151.0881 | 0.20639 | -388.278669 | -388.269915 | -388.268971 | -388.311846 | 35.061 | -2,156.178655 | -2,171.127174 | -2,184.168066 | -2,001.000699 |
gdb_129406 | NC(=[NH2+])N1N=NC=C1[O-] | 2.83778 | 1.76 | 1.08637 | 7.8775 | 68.66 | -0.1891 | -0.0373 | 0.1518 | 1,013.6203 | 0.101021 | -466.197723 | -466.189617 | -466.188672 | -466.230892 | 29.661 | -1,363.048694 | -1,370.403727 | -1,378.107028 | -1,266.494512 |
gdb_58706 | CC(O)C1(CCO1)C#C | 1.94143 | 1.77651 | 1.14839 | 1.2501 | 77.16 | -0.2564 | 0.0186 | 0.2751 | 1,131.736 | 0.15676 | -422.973912 | -422.964406 | -422.963462 | -423.008045 | 35.705 | -1,828.950282 | -1,839.872076 | -1,850.540984 | -1,700.858124 |
gdb_103555 | CC1(CO)OC(=O)C1O | 2.54752 | 1.30296 | 1.05563 | 2.1443 | 64.48 | -0.2688 | -0.008 | 0.2608 | 1,161.1569 | 0.133251 | -496.118721 | -496.109177 | -496.108233 | -496.153236 | 34.145 | -1,646.810147 | -1,655.929735 | -1,665.412651 | -1,531.816612 |
gdb_120010 | CCCN1C(C)CC1=O | 2.30022 | 1.08525 | 0.79897 | 3.7576 | 84.92 | -0.2373 | 0.0386 | 0.2759 | 1,516.5689 | 0.193231 | -404.387395 | -404.377227 | -404.376282 | -404.423348 | 36.578 | -2,075.801027 | -2,088.973068 | -2,101.420337 | -1,928.74241 |
gdb_32039 | COc1ccnc(=O)[nH]1 | 3.02359 | 1.38168 | 0.95415 | 6.5074 | 72.61 | -0.2248 | -0.0387 | 0.1861 | 1,159.8147 | 0.114091 | -454.004159 | -453.996412 | -453.995468 | -454.036765 | 28.551 | -1,551.064824 | -1,559.53494 | -1,567.831864 | -1,448.14017 |
gdb_80448 | CC1=NC2(C)C(O)C2O1 | 2.55775 | 1.55806 | 1.29851 | 0.8692 | 72.39 | -0.2333 | 0.0171 | 0.2504 | 1,067.3948 | 0.146186 | -439.090506 | -439.081575 | -439.080631 | -439.123779 | 33.135 | -1,753.509895 | -1,763.903326 | -1,773.979238 | -1,631.255454 |
gdb_86592 | CC1CC(N2CC2)C1=O | 3.16243 | 1.17557 | 1.03118 | 1.595 | 79.88 | -0.2134 | -0.0234 | 0.19 | 1,248.1674 | 0.169894 | -403.124248 | -403.115153 | -403.114209 | -403.158558 | 33.558 | -1,911.016536 | -1,923.084789 | -1,934.346693 | -1,776.297884 |
gdb_74422 | CC1=CC2(C)NC2C1=O | 2.9152 | 1.41401 | 1.09294 | 3.6788 | 79.28 | -0.2297 | -0.0508 | 0.1789 | 1,150.7045 | 0.147035 | -401.961616 | -401.952992 | -401.952047 | -401.994685 | 32.441 | -1,809.306112 | -1,819.892817 | -1,829.968101 | -1,687.179683 |
gdb_73804 | CC1=C(C)C(OC1)C#N | 2.52352 | 1.35504 | 1.01902 | 4.7845 | 79.56 | -0.2511 | 0 | 0.2511 | 1,209.3944 | 0.146381 | -401.976334 | -401.966985 | -401.966041 | -402.010768 | 33.203 | -1,818.54179 | -1,828.67355 | -1,838.749462 | -1,697.27191 |
gdb_92824 | OC1CN=C2NC=NC12 | 2.96553 | 1.81957 | 1.33774 | 2.175 | 69.48 | -0.2393 | -0.0143 | 0.225 | 936.7941 | 0.127677 | -434.079641 | -434.072666 | -434.071722 | -434.110873 | 27.509 | -1,586.159519 | -1,596.002626 | -1,604.892546 | -1,475.635104 |
gdb_50094 | O=CC1NC1CC1CC1 | 4.003 | 0.75685 | 0.70287 | 3.2805 | 81.16 | -0.2476 | -0.0259 | 0.2217 | 1,633.799 | 0.170218 | -403.115651 | -403.106459 | -403.105515 | -403.150838 | 33.583 | -1,905.621841 | -1,917.629226 | -1,928.89113 | -1,771.453514 |
gdb_98984 | CCC(=O)NC(=O)CO | 5.12122 | 0.70332 | 0.62558 | 6.9151 | 71.59 | -0.2429 | -0.0179 | 0.225 | 1,757.5407 | 0.144188 | -476.269725 | -476.258958 | -476.258014 | -476.307881 | 35.914 | -1,729.295577 | -1,738.536275 | -1,748.612187 | -1,609.849239 |
gdb_78009 | OC1C2C(O)CC12C#N | 3.30324 | 1.2497 | 1.06816 | 5.299 | 70.73 | -0.2589 | 0.0093 | 0.2682 | 1,112.5185 | 0.124486 | -437.864731 | -437.856659 | -437.855715 | -437.897127 | 31.018 | -1,612.17667 | -1,621.332026 | -1,630.221946 | -1,502.742865 |
gdb_73605 | NC12CCOC1C2C#N | 2.27181 | 1.66968 | 1.31931 | 4.7306 | 72.41 | -0.2402 | 0.0276 | 0.2678 | 1,022.5793 | 0.137599 | -418.001629 | -417.993539 | -417.992595 | -418.034184 | 30.73 | -1,685.810459 | -1,695.843073 | -1,705.325989 | -1,569.738864 |
gdb_15135 | N=COCCC1CO1 | 9.70878 | 0.71066 | 0.69189 | 2.5209 | 68.08 | -0.2622 | 0.0221 | 0.2843 | 1,579.454 | 0.140877 | -400.967637 | -400.958859 | -400.957915 | -401.002888 | 29.468 | -1,580.256542 | -1,589.856802 | -1,599.340346 | -1,468.370432 |
gdb_108076 | OCC12OC3CC1(O)C23 | 2.70275 | 1.70254 | 1.3101 | 0.9403 | 67.04 | -0.226 | 0.0509 | 0.2769 | 987.0831 | 0.135449 | -458.882355 | -458.87461 | -458.873666 | -458.914492 | 30.611 | -1,635.164207 | -1,645.413312 | -1,654.896228 | -1,518.93448 |
gdb_31721 | CNc1cc(c[nH]1)CO | 5.439 | 0.79786 | 0.73354 | 2.843 | 80.54 | -0.1858 | 0.0469 | 0.2327 | 1,561.5204 | 0.160288 | -419.224691 | -419.215193 | -419.214249 | -419.259904 | 34.412 | -1,825.441251 | -1,836.367438 | -1,847.036346 | -1,697.666614 |
gdb_36431 | C#CCC1OC2CCC12 | 4.15493 | 0.99984 | 0.93494 | 2.1924 | 81.07 | -0.2414 | 0.0551 | 0.2965 | 1,306.0661 | 0.158557 | -385.820597 | -385.81215 | -385.811206 | -385.854294 | 32.148 | -1,869.419592 | -1,881.006546 | -1,891.675454 | -1,741.309865 |
gdb_120943 | COCC1OC2CC12O | 2.91935 | 1.09609 | 0.93935 | 2.3097 | 72.05 | -0.2347 | 0.0616 | 0.2963 | 1,315.9794 | 0.156886 | -460.093698 | -460.08441 | -460.083466 | -460.128362 | 33.874 | -1,767.441222 | -1,778.499185 | -1,789.168094 | -1,639.426248 |
gdb_26619 | c1[nH]c(=O)c(c(n1)O)N | 2.43782 | 1.89985 | 1.069 | 2.8113 | 70.64 | -0.1907 | -0.0227 | 0.168 | 1,024.9366 | 0.103817 | -470.08581 | -470.078339 | -470.077395 | -470.117447 | 29.08 | -1,453.69739 | -1,461.451518 | -1,469.155446 | -1,356.542054 |
gdb_74776 | CC1=CC2CC1N=CO2 | 2.85378 | 1.72167 | 1.52899 | 1.8829 | 75.63 | -0.2362 | 0.0022 | 0.2384 | 952.8184 | 0.150662 | -401.969917 | -401.962862 | -401.961918 | -402.00107 | 28.511 | -1,814.515065 | -1,826.086331 | -1,836.162243 | -1,691.186328 |
gdb_107161 | OCC12CC3(CN3)C1N2 | 4.47123 | 0.98882 | 0.93863 | 1.749 | 76.07 | -0.2419 | 0.0707 | 0.3126 | 1,292.3454 | 0.160162 | -419.127216 | -419.118805 | -419.117861 | -419.160592 | 32.215 | -1,764.274811 | -1,775.8831 | -1,786.552008 | -1,635.34744 |
gdb_8829 | COC(=O)C(N)C#C | 3.17209 | 1.48899 | 1.17602 | 1.7226 | 63.72 | -0.2483 | -0.0013 | 0.247 | 1,040.0346 | 0.116734 | -399.781914 | -399.772772 | -399.771827 | -399.816152 | 31.438 | -1,464.056308 | -1,471.65105 | -1,479.947974 | -1,364.905494 |
gdb_12069 | CCC1(C)CC2OC12 | 3.37023 | 1.65242 | 1.46778 | 1.7589 | 73.91 | -0.2488 | 0.0838 | 0.3327 | 970.7398 | 0.175852 | -348.973161 | -348.964892 | -348.963947 | -349.005374 | 31.91 | -1,868.660306 | -1,881.246882 | -1,892.508786 | -1,735.375512 |
gdb_71715 | CC12CC3N4C1C4C23O | 2.36253 | 2.07344 | 1.76945 | 1.1857 | 74.08 | -0.2186 | 0.0641 | 0.2828 | 892.0411 | 0.147729 | -401.863756 | -401.85641 | -401.855466 | -401.894916 | 30.077 | -1,747.898082 | -1,759.286742 | -1,769.362654 | -1,624.573738 |
gdb_25197 | N=C1NC=CN=CC1=O | 2.66588 | 1.77234 | 1.06458 | 3.6902 | 80.51 | -0.2303 | -0.0969 | 0.1334 | 1,036.3811 | 0.103828 | -432.891376 | -432.884249 | -432.883305 | -432.923418 | 26.847 | -1,468.364157 | -1,476.334777 | -1,484.038705 | -1,371.718986 |
gdb_104364 | CCC1(C)OCCC1=O | 2.30531 | 1.42615 | 1.16995 | 1.667 | 78.32 | -0.238 | -0.0215 | 0.2164 | 1,185.703 | 0.180889 | -424.262951 | -424.253311 | -424.252367 | -424.297492 | 35.755 | -2,009.982236 | -2,022.597049 | -2,034.451949 | -1,868.77514 |
gdb_101329 | CCC(O)C1CC1CO | 3.27783 | 0.78542 | 0.70783 | 0.9496 | 82.9 | -0.2537 | 0.0723 | 0.3259 | 1,692.9545 | 0.20363 | -425.407024 | -425.396042 | -425.395098 | -425.443647 | 39.691 | -2,100.04672 | -2,113.596522 | -2,126.637414 | -1,946.775136 |
gdb_86225 | CC1CC(N)C(O1)C#N | 2.18451 | 1.45568 | 1.08567 | 4.4725 | 75.03 | -0.251 | 0.0189 | 0.2699 | 1,182.3703 | 0.160049 | -419.222487 | -419.213338 | -419.212393 | -419.257259 | 33.663 | -1,824.058221 | -1,835.203409 | -1,845.871689 | -1,696.006852 |
gdb_57556 | CC(C)(CCCC#N)O | 3.85903 | 0.62945 | 0.6143 | 5.0639 | 83.43 | -0.2747 | 0.0367 | 0.3113 | 1,879.6813 | 0.191305 | -404.37862 | -404.367627 | -404.366683 | -404.415169 | 39.853 | -2,070.294636 | -2,082.948982 | -2,095.396878 | -1,923.610014 |
gdb_90230 | OC1CC23CCC12CC3 | 2.48711 | 1.62182 | 1.4774 | 1.4922 | 80.78 | -0.22 | 0.0645 | 0.2846 | 1,030.4517 | 0.182733 | -387.022825 | -387.01466 | -387.013716 | -387.055341 | 32.986 | -1,995.976862 | -2,009.517879 | -2,021.372779 | -1,853.755085 |
gdb_70910 | CC12CC3(O)CCN1C23 | 2.70761 | 1.6923 | 1.3026 | 2.0119 | 78.13 | -0.2317 | 0.0713 | 0.303 | 1,043.8349 | 0.171428 | -403.120515 | -403.112467 | -403.111523 | -403.152378 | 32.623 | -1,908.674045 | -1,921.3993 | -1,932.661204 | -1,772.419878 |
gdb_115761 | OCC1COC1CC#C | 3.77535 | 0.85805 | 0.74144 | 2.4751 | 77.96 | -0.244 | 0.0488 | 0.2929 | 1,511.9123 | 0.157058 | -422.960444 | -422.950635 | -422.949691 | -422.996111 | 34.919 | -1,820.49899 | -1,831.230649 | -1,841.899557 | -1,693.369432 |
gdb_72743 | CC12CN3CCC13CO2 | 2.63111 | 1.67802 | 1.50651 | 2.3237 | 78.25 | -0.2155 | 0.0744 | 0.2899 | 1,001.5693 | 0.171211 | -403.084305 | -403.076383 | -403.075438 | -403.116428 | 31.421 | -1,885.951944 | -1,898.756265 | -1,910.017542 | -1,749.86093 |
gdb_67 | CC(O)C#N | 8.55908 | 4.01671 | 2.97882 | 3.269 | 39.28 | -0.3051 | 0.0115 | 0.3166 | 424.3395 | 0.078602 | -247.214861 | -247.209162 | -247.208218 | -247.243338 | 19.252 | -956.788073 | -962.099309 | -967.433763 | -895.030519 |
gdb_26736 | Cc1c(ncn1C=O)O | 3.29891 | 1.29715 | 0.93651 | 2.0107 | 71.52 | -0.2148 | -0.0506 | 0.1642 | 1,166.635 | 0.112881 | -454.007717 | -453.999453 | -453.998508 | -454.040553 | 29.95 | -1,553.297501 | -1,561.443195 | -1,569.739491 | -1,450.517174 |
gdb_70991 | OC12CC3(CCC13)C=C2 | 3.11006 | 1.59427 | 1.47278 | 1.1569 | 80.74 | -0.2183 | 0.0079 | 0.2262 | 976.8108 | 0.159503 | -385.782394 | -385.775137 | -385.774193 | -385.813299 | 31.094 | -1,845.446866 | -1,857.780555 | -1,868.449463 | -1,715.585133 |
gdb_55802 | NC(=O)CC1C2CC1C2 | 3.99498 | 0.94493 | 0.87257 | 3.3599 | 79.96 | -0.2435 | 0.0348 | 0.2783 | 1,382.6789 | 0.171792 | -403.131639 | -403.122874 | -403.12193 | -403.167389 | 32.793 | -1,915.654455 | -1,927.929786 | -1,939.19169 | -1,781.839416 |
gdb_20366 | C1CC1c2n[nH]nn2 | 6.31099 | 1.47133 | 1.3168 | 1.793 | 63.34 | -0.2627 | -0.023 | 0.2397 | 908.0222 | 0.109943 | -374.878651 | -374.872216 | -374.871272 | -374.909862 | 23.567 | -1,351.956218 | -1,360.360446 | -1,368.065001 | -1,257.179141 |
gdb_68902 | CC12CC1(C)NC(=O)N2 | 2.68311 | 1.52268 | 1.17671 | 4.1259 | 75.65 | -0.2301 | 0.0543 | 0.2844 | 1,102.7123 | 0.159632 | -419.254913 | -419.246231 | -419.245287 | -419.287509 | 34.045 | -1,844.405828 | -1,855.844062 | -1,866.51297 | -1,714.989 |
gdb_31828 | CNc1ccc(nc1)N | 4.80953 | 1.00476 | 0.83825 | 1.9867 | 86.83 | -0.1773 | -0.0068 | 0.1705 | 1,362.2748 | 0.150346 | -398.187201 | -398.178776 | -398.177831 | -398.219988 | 32.481 | -1,789.98762 | -1,800.698571 | -1,810.773856 | -1,667.324043 |
gdb_123006 | CC1CC1CCCCO | 4.89175 | 0.49069 | 0.46907 | 1.309 | 90.63 | -0.261 | 0.0815 | 0.3425 | 2,398.296 | 0.227406 | -389.480476 | -389.469191 | -389.468247 | -389.518313 | 40.247 | -2,282.471744 | -2,297.609143 | -2,311.836027 | -2,116.847018 |
gdb_34402 | N#CC12CCC1CCC2 | 2.20298 | 1.6933 | 1.25868 | 4.1881 | 82.25 | -0.2918 | 0.0317 | 0.3235 | 1,087.5463 | 0.173821 | -366.039334 | -366.031414 | -366.03047 | -366.071848 | 31.071 | -1,994.40809 | -2,007.214293 | -2,018.476197 | -1,858.818455 |
gdb_125443 | Cc1nc(nn1C=O)N | 2.5499 | 1.48482 | 0.94457 | 3.5228 | 72.87 | -0.2289 | -0.0472 | 0.1817 | 1,174.0269 | 0.113536 | -450.179439 | -450.171124 | -450.17018 | -450.212409 | 30.203 | -1,500.179491 | -1,508.292555 | -1,516.589479 | -1,397.123061 |
gdb_102375 | CCC(CC)(CC)C#N | 1.65006 | 1.45557 | 1.03657 | 3.9395 | 88.89 | -0.307 | 0.043 | 0.35 | 1,356.1314 | 0.215811 | -368.445841 | -368.434631 | -368.433687 | -368.481847 | 40.984 | -2,248.809651 | -2,263.105561 | -2,276.739449 | -2,088.669354 |
gdb_67024 | CC12C3CC1(C)C=CC23 | 2.10264 | 2.04802 | 1.60042 | 0.5323 | 86.51 | -0.2157 | 0.0226 | 0.2384 | 997.8094 | 0.182884 | -349.94067 | -349.932549 | -349.931604 | -349.972481 | 33.256 | -2,081.099713 | -2,094.668968 | -2,106.52324 | -1,938.691566 |
gdb_16797 | CC1=CC(=O)C2NC12 | 3.67655 | 1.95104 | 1.38694 | 4.3799 | 68.61 | -0.2314 | -0.051 | 0.1804 | 878.5934 | 0.119614 | -362.666693 | -362.659765 | -362.658821 | -362.697724 | 26.242 | -1,528.429946 | -1,537.41462 | -1,545.712172 | -1,427.522734 |
gdb_7719 | N=C1NC(=N)OCO1 | 3.9513 | 2.01306 | 1.37813 | 3.0909 | 58.75 | -0.2483 | 0.0092 | 0.2575 | 830.1895 | 0.098422 | -431.950994 | -431.944538 | -431.943594 | -431.981863 | 24.169 | -1,272.947187 | -1,280.449057 | -1,287.560617 | -1,184.437043 |
gdb_33 | C#CCO | 35.11615 | 4.66117 | 4.22354 | 1.7211 | 33.1 | -0.2595 | 0.0277 | 0.2872 | 300.0993 | 0.060632 | -191.810916 | -191.806025 | -191.805081 | -191.837634 | 15.855 | -756.103792 | -760.14495 | -764.294039 | -709.363156 |
gdb_71639 | OC12CN3C1COCC23 | 2.77562 | 1.64039 | 1.55393 | 2.6114 | 71.6 | -0.2408 | 0.0666 | 0.3073 | 949.3787 | 0.149476 | -439.009179 | -439.001894 | -439.00095 | -439.040698 | 28.923 | -1,702.47647 | -1,713.902782 | -1,723.978694 | -1,579.121378 |
gdb_46049 | O=C1CC(CO1)C1CN1 | 3.76121 | 1.02952 | 0.91945 | 4.4584 | 71.55 | -0.2556 | 0.0103 | 0.266 | 1,279.4991 | 0.149344 | -439.100699 | -439.092702 | -439.091758 | -439.134129 | 29.705 | -1,759.906094 | -1,770.885619 | -1,780.961531 | -1,637.750172 |
gdb_73471 | CC12OCC3OC1C2O3 | 2.94688 | 1.89194 | 1.61075 | 0.7283 | 66.52 | -0.2247 | 0.0746 | 0.2993 | 890.5745 | 0.137049 | -458.938882 | -458.931948 | -458.931004 | -458.969934 | 27.808 | -1,670.635408 | -1,681.393423 | -1,690.876339 | -1,553.724834 |
gdb_112261 | CCC1NC(=O)C1CC | 2.45063 | 1.10978 | 0.82716 | 3.7041 | 83.65 | -0.2407 | 0.0377 | 0.2784 | 1,471.6749 | 0.193283 | -404.386584 | -404.37633 | -404.375386 | -404.422303 | 37.053 | -2,075.292117 | -2,088.410193 | -2,100.858089 | -1,928.086663 |
gdb_7510 | CC#CC1(O)CC1O | 3.14 | 1.31693 | 1.05715 | 1.9361 | 70.87 | -0.2282 | 0.0367 | 0.2649 | 1,150.484 | 0.126904 | -383.690291 | -383.680835 | -383.679891 | -383.725631 | 32.901 | -1,555.166222 | -1,563.453106 | -1,572.343654 | -1,450.329549 |
gdb_84273 | CC1C=C2CCC2C1C | 2.91072 | 1.38949 | 1.09807 | 0.3363 | 92.09 | -0.2197 | 0.0251 | 0.2448 | 1,212.7817 | 0.206946 | -351.145713 | -351.137097 | -351.136153 | -351.178409 | 34.836 | -2,209.423421 | -2,224.459164 | -2,237.500056 | -2,054.199657 |
gdb_110948 | OCC1C2CC(CO)N12 | 2.64363 | 1.07702 | 0.9073 | 0.9561 | 75.05 | -0.2293 | 0.06 | 0.2893 | 1,340.3633 | 0.17045 | -440.210409 | -440.201022 | -440.200077 | -440.245024 | 34.544 | -1,828.407486 | -1,840.291879 | -1,851.553156 | -1,693.624201 |
gdb_133450 | c1(c(noc(=O)n1)F)F | 3.20014 | 1.4771 | 1.01062 | 3.0188 | 49.04 | -0.3112 | -0.123 | 0.1882 | 985.073 | 0.039952 | -573.854764 | -573.848115 | -573.847171 | -573.886607 | 23.66 | -991.531991 | -995.358541 | -1,000.097489 | -927.903833 |
gdb_103296 | CC12CC(C1)C2(O)CO | 2.58409 | 1.32601 | 1.27967 | 2.3035 | 79.16 | -0.2459 | 0.0603 | 0.3062 | 1,140.6818 | 0.181951 | -424.173991 | -424.164953 | -424.164009 | -424.207159 | 35.642 | -1,954.159035 | -1,967.151609 | -1,979.006509 | -1,812.09037 |
gdb_30752 | COc1c(c(c[nH]1)O)N | 2.94497 | 1.30943 | 0.95385 | 3.2217 | 72.01 | -0.1764 | 0.0534 | 0.2298 | 1,205.5295 | 0.135894 | -455.149381 | -455.139938 | -455.138993 | -455.184013 | 34.284 | -1,641.850316 | -1,651.033282 | -1,660.515571 | -1,526.826033 |
gdb_34659 | C#CC1=CCOCOC1 | 3.45734 | 1.1698 | 0.90563 | 1.8747 | 80.42 | -0.236 | -0.0272 | 0.2088 | 1,245.1463 | 0.135722 | -421.783988 | -421.775644 | -421.7747 | -421.817473 | 31.113 | -1,710.113882 | -1,719.987736 | -1,729.470652 | -1,594.986061 |
gdb_22412 | C1C(=NO)CC12COC2 | 5.11995 | 0.84552 | 0.81994 | 1.0281 | 76.1 | -0.2484 | -0.002 | 0.2464 | 1,404.8867 | 0.146142 | -439.004534 | -438.995875 | -438.994931 | -439.03952 | 31.747 | -1,699.561691 | -1,710.125805 | -1,720.201717 | -1,578.382173 |
gdb_87699 | CN1CC11CC(O)C1=O | 2.96348 | 1.18636 | 1.01717 | 2.9207 | 74.79 | -0.2331 | -0.0378 | 0.1953 | 1,222.8835 | 0.145164 | -439.048316 | -439.039037 | -439.038092 | -439.082782 | 33.516 | -1,727.03529 | -1,737.210348 | -1,747.285633 | -1,605.529467 |
gdb_105886 | COC12C(C)C1CC2O | 2.02512 | 1.48689 | 1.33086 | 1.1178 | 79.02 | -0.2368 | 0.0701 | 0.3069 | 1,145.7273 | 0.180734 | -424.182791 | -424.173061 | -424.172117 | -424.217051 | 36.259 | -1,959.681114 | -1,972.239452 | -1,984.094352 | -1,818.297689 |
gdb_30718 | CCc1c(c(co1)C)C | 2.90527 | 1.18091 | 0.90155 | 0.8242 | 87.02 | -0.2023 | 0.0316 | 0.2339 | 1,374.5219 | 0.181326 | -387.143503 | -387.133493 | -387.132548 | -387.178761 | 36.173 | -2,071.703393 | -2,084.086656 | -2,095.940928 | -1,931.202246 |
gdb_77017 | CC1C(C#N)N1CC#N | 2.3809 | 1.25021 | 0.9809 | 5.6552 | 74.16 | -0.2743 | -0.007 | 0.2673 | 1,219.2379 | 0.12331 | -396.918984 | -396.909894 | -396.908949 | -396.953632 | 31.928 | -1,622.021659 | -1,630.538211 | -1,639.427503 | -1,513.896838 |
gdb_112191 | CCC1NC(=N)C11CO1 | 2.56551 | 1.27781 | 0.9401 | 3.6461 | 78.77 | -0.2396 | 0.0135 | 0.2531 | 1,285.7406 | 0.158554 | -419.177582 | -419.168567 | -419.167623 | -419.211415 | 33.598 | -1,795.87993 | -1,807.109203 | -1,817.778111 | -1,667.23933 |
gdb_90915 | CC1CC2C3CC12OC3 | 3.30654 | 1.48373 | 1.39781 | 1.4122 | 83.13 | -0.2199 | 0.0838 | 0.3037 | 1,044.1477 | 0.184027 | -387.004172 | -386.996758 | -386.995814 | -387.035427 | 31.265 | -1,984.271937 | -1,998.284213 | -2,010.139113 | -1,841.258871 |
gdb_70481 | CC12NC1CC2OC=N | 3.26722 | 1.02617 | 0.90387 | 4.8007 | 79.49 | -0.2316 | 0.0275 | 0.2591 | 1,349.1424 | 0.158576 | -419.158772 | -419.149781 | -419.148837 | -419.193467 | 32.903 | -1,784.076485 | -1,795.320819 | -1,805.989727 | -1,655.976798 |
gdb_91577 | CC1CC2CC12CC=O | 2.67638 | 1.18224 | 0.97032 | 2.6123 | 83.27 | -0.239 | -0.0201 | 0.2189 | 1,290.767 | 0.181107 | -387.077082 | -387.067808 | -387.066864 | -387.111853 | 34.491 | -2,030.023618 | -2,042.868727 | -2,054.723627 | -1,889.216873 |
gdb_42014 | C1CN2CCOCC2=N1 | 3.38586 | 1.50201 | 1.09881 | 2.872 | 77.3 | -0.2121 | 0.0249 | 0.237 | 1,099.5987 | 0.163374 | -419.22315 | -419.215814 | -419.21487 | -419.254934 | 28.596 | -1,824.47426 | -1,836.757121 | -1,847.426029 | -1,694.547894 |
gdb_7114 | CCNC(=O)OC=N | 6.5033 | 0.91641 | 0.8582 | 2.3305 | 66.04 | -0.2661 | 0.0056 | 0.2717 | 1,344.4066 | 0.129754 | -417.107069 | -417.098068 | -417.097124 | -417.142448 | 30.347 | -1,519.147206 | -1,527.718351 | -1,536.608899 | -1,413.718791 |
gdb_80329 | CC12C(O)C1OC2C#N | 2.236 | 1.5561 | 1.35577 | 4.7956 | 68.91 | -0.2552 | -0.0121 | 0.2431 | 1,030.8858 | 0.122761 | -437.843696 | -437.835187 | -437.834242 | -437.876682 | 31.431 | -1,598.977018 | -1,607.858153 | -1,616.747446 | -1,489.913444 |
gdb_132469 | c1cc(oc(=O)c1O)F | 3.32394 | 1.39177 | 0.98101 | 2.7163 | 62.07 | -0.2235 | -0.0559 | 0.1675 | 1,058.0178 | 0.077239 | -517.787527 | -517.780625 | -517.779681 | -517.818962 | 26.325 | -1,343.108341 | -1,349.443044 | -1,355.96098 | -1,259.696707 |
gdb_14972 | CCC1CC=CCO1 | 4.18595 | 1.45809 | 1.14795 | 1.0297 | 76.67 | -0.2419 | 0.0257 | 0.2675 | 1,087.1671 | 0.177771 | -349.019728 | -349.011638 | -349.010694 | -349.052148 | 30.676 | -1,897.881518 | -1,910.580417 | -1,921.842949 | -1,764.726618 |
gdb_75158 | CC1=CCC(=CCC1)C | 2.75128 | 1.18457 | 0.93302 | 0.042 | 94.36 | -0.2236 | 0.0265 | 0.2501 | 1,378.0129 | 0.206056 | -351.179894 | -351.170449 | -351.169505 | -351.213857 | 36.493 | -2,230.872306 | -2,245.387844 | -2,258.428736 | -2,076.443596 |
gdb_114730 | OCC1OC2CC2C1=O | 2.50689 | 1.49093 | 1.09287 | 3.3831 | 68.31 | -0.2473 | -0.0311 | 0.2162 | 1,109.0446 | 0.135754 | -458.95817 | -458.950093 | -458.949149 | -458.991272 | 30.393 | -1,682.738802 | -1,692.779574 | -1,702.26249 | -1,567.114621 |
gdb_86580 | CC1[NH2+]C(C1O)C([O-])=O | 2.98313 | 1.16392 | 0.92061 | 4.0877 | 68.37 | -0.25 | 0.0146 | 0.2646 | 1,261.9885 | 0.147379 | -476.238265 | -476.229222 | -476.228278 | -476.272571 | 33.08 | -1,709.554144 | -1,719.876667 | -1,729.952579 | -1,587.691896 |
gdb_50123 | O=CC1CC2(OC12)C#N | 6.14094 | 0.89789 | 0.84792 | 1.4522 | 69.05 | -0.2641 | -0.051 | 0.2131 | 1,278.2927 | 0.099378 | -436.657691 | -436.64976 | -436.648816 | -436.69086 | 28.361 | -1,482.599827 | -1,490.066556 | -1,497.770484 | -1,387.022048 |
gdb_114529 | OCC1OC2CC(O)C12 | 2.55441 | 1.36987 | 1.07289 | 1.6928 | 70.64 | -0.25 | 0.0529 | 0.303 | 1,159.3244 | 0.15924 | -460.112328 | -460.103783 | -460.102839 | -460.14576 | 32.535 | -1,779.131715 | -1,790.655917 | -1,801.324825 | -1,650.34365 |
gdb_10863 | CC1COC(C)CO1 | 3.50524 | 1.64453 | 1.41836 | 0.1834 | 71.07 | -0.2314 | 0.0894 | 0.3208 | 982.5417 | 0.177483 | -386.147848 | -386.1397 | -386.138755 | -386.179937 | 31.234 | -1,841.602118 | -1,854.263995 | -1,865.525899 | -1,707.983489 |
gdb_68143 | OC12CC(C1)(CC2)C#N | 3.72758 | 1.21599 | 1.08293 | 4.6436 | 76.55 | -0.2741 | 0.0306 | 0.3047 | 1,126.7642 | 0.149181 | -401.96057 | -401.952779 | -401.951834 | -401.992476 | 31.126 | -1,808.649738 | -1,819.759157 | -1,829.834442 | -1,685.793516 |
gdb_117744 | CC(CCO)(C=O)C=O | 2.40088 | 1.23762 | 1.04192 | 1.9574 | 73.23 | -0.2531 | -0.0535 | 0.1996 | 1,217.4954 | 0.155378 | -460.177319 | -460.166987 | -460.166043 | -460.212864 | 36.43 | -1,819.914152 | -1,830.316996 | -1,840.985904 | -1,692.452014 |
gdb_79882 | CC1C2C3OCC3C12O | 2.39036 | 1.73633 | 1.37633 | 1.7022 | 74.49 | -0.2388 | 0.0638 | 0.3026 | 1,015.9481 | 0.158808 | -422.951191 | -422.943017 | -422.942072 | -422.983417 | 32.15 | -1,814.69265 | -1,826.450286 | -1,837.118566 | -1,685.403833 |
gdb_102692 | CCC(CC)OCC=O | 1.80707 | 0.99263 | 0.68097 | 2.9991 | 83.19 | -0.2545 | -0.0267 | 0.2279 | 1,704.5313 | 0.201186 | -425.434176 | -425.422496 | -425.421552 | -425.473989 | 39.702 | -2,117.084844 | -2,130.196645 | -2,143.237537 | -1,965.815015 |
gdb_41294 | C1CC23CC4CC2N4C13 | 3.57189 | 1.71552 | 1.6076 | 1.5925 | 81.83 | -0.2075 | 0.0743 | 0.2818 | 927.2317 | 0.174641 | -365.917904 | -365.911652 | -365.910708 | -365.947968 | 27.848 | -1,918.209672 | -1,932.06256 | -1,943.324464 | -1,781.08264 |
gdb_118573 | CCCC(CC)OCC | 1.68494 | 0.98425 | 0.66193 | 0.8985 | 93.84 | -0.2406 | 0.0847 | 0.3253 | 1,857.7678 | 0.249179 | -390.703106 | -390.69083 | -390.689886 | -390.741928 | 43.26 | -2,421.831452 | -2,438.124096 | -2,453.536972 | -2,243.453862 |
gdb_113905 | COC1CC1NC(N)=O | 3.626 | 0.84177 | 0.72755 | 3.8934 | 74.84 | -0.2279 | 0.0623 | 0.2903 | 1,567.0705 | 0.158385 | -456.352449 | -456.342575 | -456.341631 | -456.388213 | 35.611 | -1,768.934693 | -1,779.624309 | -1,790.293217 | -1,641.24979 |
gdb_90722 | CC1OC2C1CC21CC1 | 4.12323 | 1.14906 | 1.04359 | 1.5559 | 83.34 | -0.2363 | 0.0747 | 0.311 | 1,239.2994 | 0.182476 | -387.048696 | -387.040357 | -387.039412 | -387.081707 | 32.754 | -2,012.211147 | -2,025.642978 | -2,037.49725 | -1,870.299987 |
gdb_126154 | CCC(C)C1=NOC=N1 | 3.8812 | 0.98976 | 0.84791 | 0.9885 | 76.43 | -0.2892 | -0.0208 | 0.2683 | 1,389.0352 | 0.159279 | -419.221689 | -419.212702 | -419.211758 | -419.256242 | 32.372 | -1,823.557469 | -1,834.804313 | -1,845.473221 | -1,695.368676 |
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