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_74910 | CC1=CC2CC3(C)C1N23 | 3.0321 | 1.52475 | 1.22868 | 1.8424 | 84.03 | -0.2042 | 0.0125 | 0.2167 | 1,100.8954 | 0.17161 | -365.989062 | -365.98101 | -365.980065 | -366.021154 | 32.028 | -1,962.861957 | -1,975.58533 | -1,986.846606 | -1,827.007514 |
gdb_94189 | CC1(CCC1O)N1CC1 | 2.58235 | 1.2569 | 1.21521 | 1.9699 | 82.16 | -0.2215 | 0.0756 | 0.297 | 1,192.6147 | 0.192857 | -404.302741 | -404.293233 | -404.292288 | -404.336613 | 36.548 | -2,022.67988 | -2,036.266077 | -2,048.713346 | -1,874.315417 |
gdb_29172 | CC1=CNC(=N)N1C=O | 2.27169 | 1.8285 | 1.01964 | 6.3405 | 76.08 | -0.1931 | -0.0134 | 0.1797 | 1,111.8838 | 0.12432 | -434.112265 | -434.103583 | -434.102639 | -434.145836 | 31.48 | -1,606.631373 | -1,615.403321 | -1,624.293241 | -1,497.574701 |
gdb_116057 | COC1CCN=COC1 | 3.14786 | 1.14212 | 0.89562 | 2.0822 | 77.01 | -0.2434 | 0.0171 | 0.2605 | 1,316.1452 | 0.171633 | -440.275413 | -440.266416 | -440.265472 | -440.309694 | 32.766 | -1,869.198081 | -1,881.327203 | -1,892.589107 | -1,734.205208 |
gdb_40109 | C1NC11CN=C2OCC12 | 3.16777 | 1.56976 | 1.20281 | 3.9254 | 72.24 | -0.2492 | 0.0122 | 0.2614 | 1,019.7271 | 0.13817 | -417.946832 | -417.939782 | -417.938838 | -417.978276 | 27.912 | -1,651.424848 | -1,662.110071 | -1,671.592987 | -1,534.656091 |
gdb_73044 | CC12COC1C2CC#N | 3.30818 | 1.03055 | 0.90734 | 5.0707 | 76.73 | -0.2513 | 0.0383 | 0.2896 | 1,312.8366 | 0.147033 | -401.921496 | -401.912822 | -401.911878 | -401.955316 | 31.918 | -1,784.130451 | -1,794.68578 | -1,804.761692 | -1,662.475281 |
gdb_50407 | C1C=CC(=O)CN1C=O | 3.19698 | 1.22919 | 0.962 | 2.5664 | 74 | -0.2412 | -0.0672 | 0.174 | 1,178.512 | 0.125316 | -437.938746 | -437.930914 | -437.92997 | -437.971775 | 28.809 | -1,658.621749 | -1,667.927707 | -1,676.817627 | -1,549.585157 |
gdb_44114 | O=C1OC2=NCC3C1C23 | 3.62244 | 1.72302 | 1.46599 | 5.0505 | 66.04 | -0.2706 | -0.0533 | 0.2173 | 871.0959 | 0.102609 | -436.654546 | -436.648497 | -436.647552 | -436.684914 | 24.474 | -1,480.626311 | -1,489.274012 | -1,496.977313 | -1,383.29088 |
gdb_63383 | CC1(CC(C1)(C#C)O)C | 2.624 | 1.27776 | 1.00975 | 1.1167 | 84.79 | -0.2551 | 0.032 | 0.2871 | 1,260.5989 | 0.17903 | -387.052881 | -387.042866 | -387.041922 | -387.086935 | 38.878 | -2,014.837273 | -2,027.217398 | -2,039.072298 | -1,873.580604 |
gdb_125006 | CC1=C(N)C(=N)N=NO1 | 2.39457 | 1.87543 | 1.05986 | 3.5609 | 77.76 | -0.2121 | -0.0683 | 0.1438 | 1,065.8064 | 0.111818 | -450.08753 | -450.079165 | -450.07822 | -450.120491 | 31.125 | -1,442.505767 | -1,450.587455 | -1,458.883751 | -1,339.443688 |
gdb_79148 | OC1C2C3CC(O)C1N23 | 2.49536 | 1.97491 | 1.51494 | 2.7903 | 69.01 | -0.2399 | 0.046 | 0.2859 | 919.8801 | 0.150059 | -439.044506 | -439.03726 | -439.036316 | -439.075828 | 29.567 | -1,724.644481 | -1,736.095265 | -1,746.171177 | -1,601.16577 |
gdb_112949 | COC1CC(C1)C(N)=O | 4.4084 | 0.83326 | 0.8021 | 3.0327 | 76.75 | -0.2417 | 0.0307 | 0.2725 | 1,493.2295 | 0.169833 | -440.300945 | -440.290866 | -440.289922 | -440.337476 | 35.511 | -1,885.219641 | -1,896.669798 | -1,907.931702 | -1,751.638663 |
gdb_99323 | OCC(=O)NCC1CO1 | 5.47911 | 0.65026 | 0.60706 | 3.6814 | 70.69 | -0.2573 | 0.0177 | 0.275 | 1,785.7526 | 0.14636 | -476.223169 | -476.213547 | -476.212603 | -476.259651 | 33.417 | -1,700.081268 | -1,710.040464 | -1,720.116376 | -1,579.58448 |
gdb_3451 | OC1CCC2OC12 | 4.4899 | 2.79691 | 2.0763 | 1.8615 | 55.42 | -0.2519 | 0.0776 | 0.3295 | 646.9868 | 0.126566 | -345.645053 | -345.638971 | -345.638027 | -345.674853 | 23.501 | -1,430.627021 | -1,440.14194 | -1,448.440119 | -1,331.441066 |
gdb_75479 | CC1=CCCC1NC=O | 2.64305 | 1.17952 | 0.91337 | 3.6602 | 83.59 | -0.2372 | 0.0152 | 0.2524 | 1,322.3639 | 0.171507 | -403.198499 | -403.18922 | -403.188276 | -403.233614 | 33.668 | -1,957.609707 | -1,969.562498 | -1,980.824402 | -1,823.396199 |
gdb_82048 | CC1C2OC2C11CCO1 | 2.75608 | 1.51121 | 1.27743 | 0.7749 | 74.42 | -0.2366 | 0.0705 | 0.307 | 1,065.481 | 0.158389 | -422.968226 | -422.960029 | -422.959085 | -423.001141 | 31.242 | -1,825.382265 | -1,837.125469 | -1,847.794377 | -1,696.525802 |
gdb_77957 | CC1C2C(C)N1C2C#C | 3.36838 | 1.20628 | 1.00203 | 1.6973 | 87.41 | -0.2266 | 0.0298 | 0.2564 | 1,243.781 | 0.169611 | -365.890604 | -365.881459 | -365.880515 | -365.924506 | 34.91 | -1,901.078676 | -1,913.116181 | -1,924.378085 | -1,766.360024 |
gdb_83284 | CC1CCC2C(O)C2O1 | 2.63819 | 1.42428 | 1.25008 | 2.0057 | 77.82 | -0.231 | 0.0746 | 0.3056 | 1,125.0632 | 0.183634 | -424.218219 | -424.209778 | -424.208834 | -424.250886 | 33.51 | -1,981.912503 | -1,995.2797 | -2,007.1346 | -1,839.529456 |
gdb_11862 | OCC1CC2(CC2)O1 | 4.98104 | 1.26018 | 1.17325 | 2.4312 | 68.4 | -0.2325 | 0.069 | 0.3015 | 1,069.5403 | 0.15334 | -384.902174 | -384.894301 | -384.893356 | -384.934852 | 29.757 | -1,687.782092 | -1,698.839428 | -1,708.91534 | -1,567.904028 |
gdb_111043 | COC1C2CC1(C2)C=O | 2.85637 | 1.21163 | 1.01029 | 3.3787 | 77.82 | -0.2419 | -0.0269 | 0.215 | 1,235.6404 | 0.158053 | -422.971797 | -422.963015 | -422.962071 | -423.006038 | 31.968 | -1,827.6231 | -1,838.999211 | -1,849.668119 | -1,699.598714 |
gdb_89052 | CC1CC1CCN1CC1 | 4.49719 | 0.64508 | 0.60676 | 1.0452 | 91.18 | -0.2291 | 0.0909 | 0.3201 | 1,936.1105 | 0.216935 | -368.37014 | -368.360112 | -368.359168 | -368.40604 | 37.163 | -2,201.306592 | -2,216.344218 | -2,229.978106 | -2,041.099779 |
gdb_55852 | CC(=O)CC1OC1(C)C | 3.62634 | 0.82336 | 0.73708 | 3.2894 | 80.22 | -0.2465 | -0.013 | 0.2336 | 1,620.8851 | 0.177773 | -424.242099 | -424.231314 | -424.23037 | -424.279137 | 38.218 | -1,996.897418 | -2,008.793733 | -2,020.648633 | -1,857.257213 |
gdb_46414 | C#CCCN1CCC1=O | 4.15194 | 0.77855 | 0.68992 | 3.4815 | 80.95 | -0.2449 | 0.0311 | 0.2759 | 1,603.4235 | 0.146469 | -401.938296 | -401.92895 | -401.928005 | -401.973833 | 33.148 | -1,794.672602 | -1,804.806245 | -1,814.88153 | -1,674.094866 |
gdb_101249 | CCC(C)C1CC1(C)C | 2.92802 | 0.85515 | 0.79982 | 0.0532 | 96.99 | -0.2543 | 0.0817 | 0.3361 | 1,668.1823 | 0.24972 | -353.564024 | -353.552526 | -353.551582 | -353.600358 | 43.167 | -2,471.232098 | -2,488.013572 | -2,503.426448 | -2,291.549289 |
gdb_94279 | OC1CCC11C2CN1C2 | 2.85085 | 1.63512 | 1.23241 | 2.5023 | 78.89 | -0.228 | 0.0611 | 0.2891 | 1,056.6945 | 0.172304 | -403.051739 | -403.044043 | -403.043098 | -403.083679 | 31.202 | -1,865.516486 | -1,878.462624 | -1,889.723901 | -1,729.310638 |
gdb_117844 | CCCC(O)(CC)CO | 1.92363 | 1.05776 | 0.80574 | 2.3033 | 85.49 | -0.2532 | 0.0624 | 0.3157 | 1,591.8068 | 0.226165 | -426.634369 | -426.622583 | -426.621639 | -426.671562 | 42.972 | -2,242.365133 | -2,257.187524 | -2,271.414408 | -2,076.080269 |
gdb_32291 | CCC1=NC=COC1=N | 2.72372 | 1.49029 | 0.97463 | 1.9668 | 80.37 | -0.2271 | -0.059 | 0.1681 | 1,185.3582 | 0.136498 | -418.03853 | -418.030316 | -418.029372 | -418.071798 | 30.572 | -1,708.966168 | -1,718.920971 | -1,728.403887 | -1,593.341987 |
gdb_41628 | C1CC2C1CC1COC21 | 2.69676 | 1.7956 | 1.47594 | 1.6877 | 80.11 | -0.2428 | 0.0685 | 0.3113 | 989.0769 | 0.186131 | -387.072956 | -387.065805 | -387.06486 | -387.104535 | 29.28 | -2,027.434516 | -2,041.611827 | -2,053.466099 | -1,884.624763 |
gdb_101190 | CC(CO)C1C2COC12 | 3.06389 | 1.02506 | 0.93167 | 1.9457 | 78.19 | -0.2331 | 0.0737 | 0.3067 | 1,349.42 | 0.181436 | -424.171946 | -424.162512 | -424.161568 | -424.206789 | 34.884 | -1,952.875779 | -1,965.619859 | -1,977.474759 | -1,811.858191 |
gdb_103167 | CC1CC(C)C1(C)CO | 1.92021 | 1.41813 | 1.06093 | 1.3966 | 88.71 | -0.2607 | 0.0718 | 0.3325 | 1,316.8219 | 0.227157 | -389.488891 | -389.478101 | -389.477157 | -389.523874 | 41.017 | -2,287.752232 | -2,303.200248 | -2,317.427133 | -2,120.336596 |
gdb_21261 | COc1cncnn1 | 5.44691 | 1.69814 | 1.30517 | 2.1923 | 62.76 | -0.2389 | -0.0695 | 0.1694 | 875.9799 | 0.096941 | -394.785083 | -394.778456 | -394.777512 | -394.816076 | 23.688 | -1,305.512394 | -1,312.907588 | -1,320.019147 | -1,217.336085 |
gdb_52973 | CC#CC12CN1C1CC21 | 4.62953 | 0.92092 | 0.85459 | 1.5028 | 87.48 | -0.2115 | 0.0246 | 0.2361 | 1,415.5239 | 0.146535 | -364.699214 | -364.69063 | -364.689686 | -364.733945 | 32.013 | -1,781.322348 | -1,791.934781 | -1,802.010693 | -1,660.494863 |
gdb_62702 | CC1(C)C2C3CCC1N23 | 2.7672 | 1.65708 | 1.46342 | 1.672 | 83.88 | -0.2273 | 0.0793 | 0.3066 | 1,034.0305 | 0.196132 | -367.192986 | -367.184975 | -367.184031 | -367.224722 | 32.976 | -2,090.483483 | -2,105.009688 | -2,117.457584 | -1,941.034684 |
gdb_96409 | CN1CCOCC1C#N | 2.58266 | 1.4371 | 0.97978 | 3.6637 | 76.82 | -0.2403 | 0.0213 | 0.2616 | 1,194.0279 | 0.160876 | -419.208876 | -419.200471 | -419.199526 | -419.241755 | 31.822 | -1,815.517196 | -1,827.12925 | -1,837.797531 | -1,686.277953 |
gdb_83529 | OC1C2COC1C1OC21 | 2.89533 | 1.78071 | 1.61847 | 1.9023 | 65.02 | -0.2551 | 0.0719 | 0.327 | 884.6072 | 0.138532 | -458.93339 | -458.926886 | -458.925942 | -458.963883 | 27.311 | -1,667.189129 | -1,678.216972 | -1,687.699888 | -1,549.927777 |
gdb_90364 | CC1CC2C(=O)CC12O | 2.4357 | 1.41536 | 1.21459 | 3.4982 | 75.45 | -0.2377 | -0.0183 | 0.2194 | 1,118.9862 | 0.157346 | -423.020935 | -423.012109 | -423.011165 | -423.054387 | 33.817 | -1,858.457637 | -1,869.806138 | -1,880.475046 | -1,729.938147 |
gdb_55533 | CC(=O)CC(=O)C1CN1 | 3.1825 | 0.99129 | 0.88067 | 2.4925 | 75.3 | -0.2562 | -0.051 | 0.2052 | 1,366.5027 | 0.145705 | -439.097273 | -439.087731 | -439.086787 | -439.133351 | 33.249 | -1,757.756248 | -1,767.766272 | -1,777.842184 | -1,637.26197 |
gdb_91741 | CC1OC2CC1OC2C | 2.92191 | 1.47489 | 1.37823 | 1.1799 | 77.5 | -0.2383 | 0.0912 | 0.3296 | 1,070.9621 | 0.18377 | -424.241748 | -424.233675 | -424.232731 | -424.273893 | 32.375 | -1,996.677162 | -2,010.275282 | -2,022.130182 | -1,853.966555 |
gdb_29446 | CC1=CCc2c1nc[nH]2 | 3.09707 | 1.65446 | 1.09292 | 3.4279 | 81.13 | -0.1892 | 0.0096 | 0.1987 | 1,076.6522 | 0.1387 | -380.920427 | -380.912995 | -380.912051 | -380.952116 | 28.973 | -1,771.531326 | -1,781.977468 | -1,791.460384 | -1,655.172332 |
gdb_38016 | C1C2N=C3OC4C2C1C34 | 3.47781 | 2.18578 | 1.79924 | 3.7367 | 71.16 | -0.2089 | -0.0532 | 0.1556 | 782.8235 | 0.125695 | -400.607597 | -400.601866 | -400.600922 | -400.637193 | 25.106 | -1,587.498624 | -1,598.123606 | -1,607.013526 | -1,476.563818 |
gdb_92648 | CC1CC2COCOC12 | 2.95784 | 1.45868 | 1.16867 | 1.7437 | 78.29 | -0.2523 | 0.0819 | 0.3342 | 1,127.4828 | 0.184671 | -424.221364 | -424.213381 | -424.212437 | -424.253675 | 31.573 | -1,983.886019 | -1,997.540615 | -2,009.395515 | -1,841.279578 |
gdb_106031 | OCC12C3CC(C13)C2=O | 2.7277 | 1.58096 | 1.23645 | 3.1681 | 71.94 | -0.2408 | 0.0013 | 0.242 | 1,035.1258 | 0.136221 | -421.78867 | -421.78083 | -421.779886 | -421.822067 | 29.652 | -1,713.051879 | -1,723.241998 | -1,732.724914 | -1,597.868837 |
gdb_79028 | CC1C2C3C4OC4C2N13 | 4.69577 | 1.37147 | 1.30789 | 3.3062 | 74.59 | -0.2253 | 0.0665 | 0.2918 | 1,012.0426 | 0.149088 | -401.842597 | -401.835901 | -401.834957 | -401.873362 | 27.759 | -1,734.620619 | -1,746.41716 | -1,756.493072 | -1,611.048409 |
gdb_94160 | CC1(CCC1O)C(N)=O | 2.36089 | 1.39416 | 1.16445 | 3.4623 | 74.78 | -0.2424 | 0.0315 | 0.2739 | 1,154.3709 | 0.169659 | -440.313326 | -440.303322 | -440.302378 | -440.348246 | 36.962 | -1,892.98883 | -1,904.48605 | -1,915.747954 | -1,758.396935 |
gdb_75093 | NC1=NCC(=O)C2OC12 | 3.07982 | 1.48545 | 1.15629 | 3.8871 | 67.73 | -0.2324 | -0.0367 | 0.1957 | 1,032.6687 | 0.113595 | -453.950833 | -453.943329 | -453.942384 | -453.982843 | 28.842 | -1,517.602279 | -1,526.22488 | -1,534.521176 | -1,414.30363 |
gdb_86945 | CC1CC(OC=O)C1C | 3.93796 | 0.84729 | 0.7641 | 4.0753 | 80.97 | -0.2752 | 0.0108 | 0.286 | 1,535.2342 | 0.18085 | -424.247983 | -424.238174 | -424.237229 | -424.283439 | 35.52 | -2,000.589681 | -2,013.098445 | -2,024.952718 | -1,859.956756 |
gdb_39710 | C1OC11C2C3C4C3N2C14 | 4.47641 | 1.55126 | 1.52368 | 3.3541 | 70.73 | -0.2288 | 0.0593 | 0.288 | 891.1308 | 0.125709 | -400.618353 | -400.612319 | -400.611375 | -400.648574 | 25.245 | -1,594.24811 | -1,604.682958 | -1,613.572878 | -1,483.705497 |
gdb_109147 | CC1(C)CN=C(CO)N1 | 3.64494 | 0.98014 | 0.93878 | 3.931 | 79.86 | -0.2271 | 0.027 | 0.2541 | 1,365.8168 | 0.182189 | -420.431276 | -420.421668 | -420.420724 | -420.465492 | 36.274 | -1,954.732578 | -1,967.366844 | -1,979.221744 | -1,812.961352 |
gdb_116166 | CN1CCOC(CO)C1 | 3.29775 | 1.04155 | 0.83327 | 2.5772 | 79.67 | -0.2196 | 0.0814 | 0.301 | 1,417.8597 | 0.195338 | -441.474981 | -441.465867 | -441.464922 | -441.508605 | 34.887 | -1,994.086178 | -2,007.918986 | -2,020.366254 | -1,845.310069 |
gdb_31375 | COC1=NC(=N)C=CO1 | 2.97819 | 1.44361 | 0.97831 | 2.8428 | 71.91 | -0.2346 | -0.0228 | 0.2119 | 1,145.5898 | 0.114113 | -453.977558 | -453.969798 | -453.968853 | -454.010163 | 28.363 | -1,534.372457 | -1,542.834415 | -1,551.130712 | -1,431.447175 |
gdb_6828 | CC1(O)CNC1C=O | 2.84403 | 1.79117 | 1.44595 | 1.7602 | 65.16 | -0.2371 | -0.029 | 0.2081 | 923.3961 | 0.140191 | -400.982214 | -400.973743 | -400.972799 | -401.015287 | 30.961 | -1,589.403741 | -1,599.196646 | -1,608.68019 | -1,476.150917 |
gdb_31895 | CNc1cnc([nH]1)C#N | 6.29527 | 0.88762 | 0.78259 | 7.3278 | 80.79 | -0.2115 | -0.0277 | 0.1839 | 1,386.4146 | 0.114637 | -413.030816 | -413.022509 | -413.021565 | -413.064017 | 29.936 | -1,543.593074 | -1,551.711785 | -1,560.008709 | -1,440.937622 |
gdb_118078 | COCC(C)C(O)CO | 3.57805 | 0.71861 | 0.62491 | 2.157 | 79.3 | -0.2547 | 0.0621 | 0.3167 | 1,817.2418 | 0.203088 | -462.546313 | -462.535033 | -462.534089 | -462.583142 | 40.302 | -2,050.775968 | -2,064.138145 | -2,077.179037 | -1,897.377628 |
gdb_85688 | CC1NC(C#C)C11CO1 | 2.39912 | 1.40386 | 1.07048 | 0.8746 | 78.39 | -0.2419 | 0.0301 | 0.272 | 1,178.4884 | 0.145606 | -401.86634 | -401.857426 | -401.856482 | -401.89994 | 33.635 | -1,749.519565 | -1,759.924292 | -1,770.000204 | -1,627.726343 |
gdb_44995 | O=C1CN2CC2(C1)C#N | 3.66932 | 1.22292 | 1.05161 | 2.8923 | 70.24 | -0.2581 | -0.047 | 0.2111 | 1,104.5925 | 0.112892 | -416.81727 | -416.809766 | -416.808821 | -416.849554 | 28.393 | -1,570.466147 | -1,579.089375 | -1,587.385672 | -1,467.595459 |
gdb_54941 | C1C(CN1C(=O)N)C=O | 4.08446 | 0.93029 | 0.82829 | 2.2131 | 70.7 | -0.2428 | -0.0349 | 0.2078 | 1,357.9319 | 0.13578 | -455.173499 | -455.164547 | -455.163602 | -455.2082 | 31.746 | -1,656.984578 | -1,666.475651 | -1,675.95794 | -1,542.003594 |
gdb_53889 | C(C(=O)C(=O)N)OC=O | 4.55807 | 0.8212 | 0.71669 | 4.5795 | 60.46 | -0.2632 | -0.0879 | 0.1753 | 1,460.9833 | 0.098294 | -511.019984 | -511.010702 | -511.009758 | -511.055374 | 31.532 | -1,436.590239 | -1,443.207949 | -1,450.911877 | -1,341.894111 |
gdb_124763 | CC(O)C1=CC(N)=NO1 | 4.30348 | 0.93832 | 0.91284 | 2.357 | 71.93 | -0.2327 | -0.0008 | 0.2319 | 1,331.3535 | 0.135777 | -455.14155 | -455.132608 | -455.131664 | -455.175531 | 33.122 | -1,636.936293 | -1,646.433641 | -1,655.916557 | -1,521.503502 |
gdb_57770 | CC(O)C#CC(C)C=O | 3.02148 | 0.68603 | 0.59042 | 1.4587 | 82.65 | -0.2496 | -0.0316 | 0.218 | 1,877.4408 | 0.155033 | -423.007318 | -422.996254 | -422.995309 | -423.045789 | 37.779 | -1,849.912847 | -1,859.856982 | -1,870.525263 | -1,724.542824 |
gdb_123011 | CC1OC1CCCCO | 5.14412 | 0.4971 | 0.47973 | 1.0059 | 83.77 | -0.2576 | 0.0796 | 0.3372 | 2,317.4286 | 0.203382 | -425.408529 | -425.397502 | -425.396558 | -425.44623 | 38.639 | -2,100.991121 | -2,114.512685 | -2,127.553577 | -1,948.395992 |
gdb_5309 | CC(O)C1=CN=CN1 | 4.52991 | 1.53811 | 1.19804 | 2.4292 | 66.28 | -0.2218 | 0.0251 | 0.2468 | 977.7573 | 0.132226 | -379.960349 | -379.952773 | -379.951829 | -379.992484 | 28.139 | -1,563.754938 | -1,573.220911 | -1,582.111459 | -1,456.546908 |
gdb_100073 | CC(=O)CC(C)(O)CO | 2.65215 | 1.00902 | 0.9441 | 4.1274 | 75.21 | -0.2508 | -0.0338 | 0.217 | 1,384.4026 | 0.178937 | -461.390535 | -461.379988 | -461.379043 | -461.426213 | 38.838 | -1,953.366491 | -1,965.411526 | -1,977.265799 | -1,812.61685 |
gdb_63482 | CC1(C)OC1(C)CC#N | 3.17239 | 1.06033 | 0.91328 | 5.1741 | 80.01 | -0.2742 | 0.0316 | 0.3058 | 1,339.5329 | 0.167217 | -403.161372 | -403.150845 | -403.149901 | -403.19725 | 37.663 | -1,934.31218 | -1,945.48184 | -1,956.743744 | -1,800.577462 |
gdb_17370 | NC(=O)C1CC2OC12 | 4.37954 | 1.6416 | 1.45915 | 3.1909 | 60.63 | -0.2374 | 0.0252 | 0.2626 | 863.4613 | 0.119461 | -399.791741 | -399.784655 | -399.783711 | -399.82343 | 26.803 | -1,470.222839 | -1,479.107739 | -1,487.40529 | -1,369.472504 |
gdb_115999 | OCC1CCC=C1C=O | 1.88733 | 1.54379 | 0.92855 | 2.7095 | 79.88 | -0.2505 | -0.0579 | 0.1926 | 1,263.7328 | 0.159214 | -423.051415 | -423.042408 | -423.041464 | -423.085595 | 32.837 | -1,877.584112 | -1,888.819033 | -1,899.487941 | -1,749.521447 |
gdb_91664 | OC1CC2CC1C21CN1 | 2.42135 | 1.84501 | 1.41722 | 3.0786 | 78.22 | -0.2412 | 0.0721 | 0.3134 | 996.9625 | 0.174021 | -403.10753 | -403.100247 | -403.099303 | -403.138778 | 30.618 | -1,900.525841 | -1,913.73114 | -1,924.993044 | -1,763.885756 |
gdb_67416 | OC12C3CC1CC23C#C | 2.78804 | 1.5213 | 1.2851 | 2.0789 | 80.61 | -0.2262 | 0.0451 | 0.2712 | 1,035.8472 | 0.135198 | -384.600182 | -384.592328 | -384.591383 | -384.632103 | 31.443 | -1,731.449816 | -1,741.631777 | -1,751.114065 | -1,615.596594 |
gdb_39991 | C1OC11CC2C3OC2C13 | 4.18748 | 1.39002 | 1.2835 | 2.1034 | 71.24 | -0.2342 | 0.0815 | 0.3157 | 995.2214 | 0.136854 | -421.74079 | -421.734275 | -421.733331 | -421.771642 | 26.879 | -1,683.006748 | -1,694.028316 | -1,703.511232 | -1,566.226696 |
gdb_13571 | CC1CC1C(=O)C#N | 4.05802 | 1.29899 | 1.23386 | 4.3481 | 68.83 | -0.2893 | -0.0836 | 0.2057 | 1,022.1127 | 0.117836 | -362.677467 | -362.66939 | -362.668446 | -362.710342 | 28.697 | -1,535.190728 | -1,543.454394 | -1,551.751946 | -1,435.440643 |
gdb_54619 | NC(=[NH2+])C1=CC(=O)N[CH-]1 | 4.21735 | 1.03514 | 0.84294 | 9.819 | 88.77 | -0.1341 | -0.0456 | 0.0886 | 1,293.9095 | 0.125094 | -434.092954 | -434.084441 | -434.083497 | -434.125733 | 33.331 | -1,594.513547 | -1,603.391544 | -1,612.281464 | -1,484.959888 |
gdb_93576 | CC1CCC(=C1)C1CN1 | 4.21425 | 0.90255 | 0.81984 | 1.7451 | 91.18 | -0.22 | 0.0183 | 0.2384 | 1,491.3157 | 0.195882 | -367.20654 | -367.197682 | -367.196738 | -367.240329 | 34.003 | -2,098.98874 | -2,112.983445 | -2,125.431341 | -1,950.828217 |
gdb_56194 | CC(=O)NCC1CCC1 | 4.244 | 0.72027 | 0.66045 | 3.4455 | 84.66 | -0.2396 | 0.0379 | 0.2775 | 1,767.6584 | 0.193854 | -404.378692 | -404.368475 | -404.367531 | -404.416639 | 36.108 | -2,070.339816 | -2,083.48111 | -2,095.929006 | -1,924.532452 |
gdb_54966 | CC(=O)C1CC1(C)C=O | 2.70024 | 1.13402 | 0.97159 | 0.9 | 78.48 | -0.2526 | -0.0461 | 0.2066 | 1,286.3734 | 0.155681 | -423.057037 | -423.047049 | -423.046105 | -423.092302 | 35.5 | -1,881.111967 | -1,891.731302 | -1,902.40021 | -1,753.73015 |
gdb_84777 | OC1C=CCC1(O)C#C | 2.34076 | 1.52819 | 1.25301 | 0.9317 | 75.16 | -0.2518 | 0.0049 | 0.2566 | 1,066.367 | 0.134475 | -421.794142 | -421.785369 | -421.784425 | -421.827472 | 33.616 | -1,716.485609 | -1,726.090261 | -1,735.573177 | -1,601.260523 |
gdb_84300 | OC1C=CC(=O)C11CO1 | 2.31852 | 1.93169 | 1.1786 | 4.5565 | 68.15 | -0.2426 | -0.0617 | 0.1809 | 1,001.0004 | 0.111781 | -457.759022 | -457.751129 | -457.750185 | -457.791662 | 29.311 | -1,558.11426 | -1,566.493387 | -1,574.790311 | -1,455.571131 |
gdb_33787 | C#CC12CN(C1)CCO2 | 3.5425 | 1.41503 | 1.20876 | 0.5299 | 77.89 | -0.2182 | 0.0357 | 0.2539 | 1,055.3253 | 0.148487 | -401.866789 | -401.859202 | -401.858258 | -401.898502 | 30.578 | -1,749.801316 | -1,761.038748 | -1,771.11466 | -1,626.823985 |
gdb_79927 | CC1=CC2C(O)C2(O)C1 | 2.52157 | 1.4164 | 1.19232 | 3.0089 | 77.24 | -0.2216 | 0.0112 | 0.2328 | 1,129.3528 | 0.158014 | -423.019938 | -423.011155 | -423.010211 | -423.052686 | 34.418 | -1,857.832011 | -1,869.207494 | -1,879.876402 | -1,728.870754 |
gdb_48653 | O=CC12CC1(NC2)C#N | 2.46374 | 1.4139 | 1.14358 | 2.9398 | 74.24 | -0.2494 | -0.0552 | 0.1942 | 1,083.0225 | 0.112544 | -416.781247 | -416.773249 | -416.772305 | -416.814101 | 29.334 | -1,547.86139 | -1,556.174629 | -1,564.471553 | -1,445.348382 |
gdb_118781 | COCC1(C)CC1(C)C | 2.89733 | 0.96157 | 0.83347 | 0.9932 | 90.9 | -0.2492 | 0.0782 | 0.3274 | 1,546.2487 | 0.225715 | -389.476493 | -389.465098 | -389.464154 | -389.512763 | 41.733 | -2,279.972375 | -2,295.040749 | -2,309.267633 | -2,113.364343 |
gdb_107328 | CCC12NC1C=CC2C | 2.50298 | 1.50525 | 1.15216 | 1.5822 | 86.48 | -0.2249 | 0.0163 | 0.2412 | 1,175.2514 | 0.19477 | -367.20404 | -367.195095 | -367.194151 | -367.237332 | 35.043 | -2,097.419967 | -2,111.36008 | -2,123.807976 | -1,948.947573 |
gdb_60142 | CC(C)OC1C2COC12 | 3.39693 | 1.02799 | 0.96521 | 2.6422 | 79.05 | -0.2277 | 0.0732 | 0.3009 | 1,340.9739 | 0.180504 | -424.169768 | -424.160463 | -424.159519 | -424.204597 | 34.635 | -1,951.509064 | -1,964.334093 | -1,976.188993 | -1,810.482692 |
gdb_80064 | CC1C2C=CC3CN2C13 | 2.85108 | 1.85108 | 1.64469 | 1.3719 | 82.29 | -0.2135 | 0.0084 | 0.2219 | 936.1083 | 0.173841 | -365.963394 | -365.956446 | -365.955502 | -365.994211 | 29.457 | -1,946.755056 | -1,960.171199 | -1,971.433103 | -1,810.100539 |
gdb_106409 | COC12CC(C1)C2(C)O | 2.47438 | 1.39947 | 1.30345 | 1.4561 | 79.25 | -0.2455 | 0.0766 | 0.3221 | 1,135.9529 | 0.180876 | -424.16754 | -424.158215 | -424.15727 | -424.201237 | 35.854 | -1,950.110974 | -1,962.923453 | -1,974.777726 | -1,808.374261 |
gdb_102581 | COC(CO)C1NC1C | 2.09906 | 1.34622 | 1.12949 | 2.9331 | 79.11 | -0.2346 | 0.0622 | 0.2967 | 1,245.0356 | 0.193558 | -441.440953 | -441.430917 | -441.429973 | -441.476121 | 36.904 | -1,972.733301 | -1,985.987546 | -1,998.435442 | -1,824.926066 |
gdb_18088 | OCCC1C2COC12 | 4.91219 | 1.10495 | 1.06723 | 1.952 | 67.65 | -0.2339 | 0.074 | 0.3079 | 1,152.0041 | 0.153603 | -384.881737 | -384.873713 | -384.872769 | -384.914916 | 29.263 | -1,674.95769 | -1,685.920273 | -1,695.996812 | -1,555.394008 |
gdb_85307 | CN1CC(=O)C2CC1C2 | 2.55418 | 1.66786 | 1.22942 | 3.1122 | 79.1 | -0.2136 | -0.009 | 0.2046 | 1,072.6969 | 0.172451 | -403.147048 | -403.139148 | -403.138204 | -403.17932 | 31.286 | -1,925.323741 | -1,938.141868 | -1,949.403772 | -1,789.326226 |
gdb_101665 | COC(C)CC(O)C=O | 3.13756 | 0.79501 | 0.72924 | 2.1174 | 77.41 | -0.2555 | -0.0332 | 0.2223 | 1,631.0512 | 0.178617 | -461.365527 | -461.354667 | -461.353723 | -461.402391 | 38.083 | -1,937.673746 | -1,949.522371 | -1,961.377271 | -1,797.66833 |
gdb_38707 | C1C2CC3CC12OC=N3 | 2.67694 | 2.22131 | 1.66729 | 1.7294 | 74.19 | -0.237 | 0.0164 | 0.2534 | 863.5513 | 0.151421 | -401.92961 | -401.923371 | -401.922427 | -401.959709 | 27.005 | -1,789.222059 | -1,801.305373 | -1,811.381285 | -1,665.231928 |
gdb_16297 | OC1CC2OC12C#N | 3.54316 | 1.81411 | 1.47952 | 4.1974 | 59.62 | -0.2793 | -0.0118 | 0.2675 | 839.2614 | 0.09516 | -398.564045 | -398.557165 | -398.55622 | -398.595191 | 25.588 | -1,327.68417 | -1,334.921231 | -1,342.032163 | -1,239.964059 |
gdb_131063 | c1conc1CNC=O | 4.0638 | 1.03364 | 0.88212 | 1.6729 | 67.24 | -0.2629 | -0.0138 | 0.249 | 1,250.2923 | 0.113764 | -453.96267 | -453.954723 | -453.953779 | -453.996478 | 28.113 | -1,525.030103 | -1,533.374717 | -1,541.671641 | -1,422.859715 |
gdb_51669 | O=CCN1CC2CCC12 | 4.51939 | 0.87029 | 0.81844 | 3.0792 | 80.74 | -0.2206 | -0.0228 | 0.1978 | 1,439.8364 | 0.170181 | -403.11018 | -403.101531 | -403.100587 | -403.144679 | 31.821 | -1,902.188739 | -1,914.536862 | -1,925.798766 | -1,767.588687 |
gdb_103629 | CC1OC(C)(CO)C1C | 2.11533 | 1.30376 | 1.18933 | 2.662 | 81.13 | -0.2433 | 0.0731 | 0.3164 | 1,248.7644 | 0.203707 | -425.42216 | -425.411799 | -425.410855 | -425.457025 | 39.045 | -2,109.544696 | -2,123.484181 | -2,136.525073 | -1,955.169952 |
gdb_17007 | C1CC23CCCC12O3 | 3.87052 | 2.16323 | 1.83915 | 2.012 | 70.58 | -0.2398 | 0.0888 | 0.3286 | 797.3973 | 0.155814 | -347.776335 | -347.769861 | -347.768916 | -347.806479 | 26.576 | -1,745.49284 | -1,757.428688 | -1,767.5046 | -1,624.280691 |
gdb_126971 | CCNc1c(con1)N | 3.16868 | 1.05332 | 0.8014 | 3.7387 | 76.13 | -0.2083 | 0.0167 | 0.2249 | 1,417.7045 | 0.148418 | -435.252651 | -435.243531 | -435.242587 | -435.287038 | 33.259 | -1,694.382232 | -1,704.656436 | -1,714.732348 | -1,572.466645 |
gdb_121687 | C(COC(=O)CC#N)O | 2.06251 | 1.17056 | 0.78185 | 2.874 | 66.17 | -0.2812 | -0.0153 | 0.2659 | 1,399.7785 | 0.122284 | -475.060667 | -475.050929 | -475.049985 | -475.097757 | 32.727 | -1,598.452421 | -1,606.561719 | -1,615.451639 | -1,491.70812 |
gdb_74120 | NC1=CC(=O)C2OCC12 | 2.41259 | 1.81456 | 1.14066 | 7.1684 | 73.96 | -0.2152 | -0.0229 | 0.1923 | 1,035.8972 | 0.125865 | -437.901407 | -437.893772 | -437.892828 | -437.933543 | 29.182 | -1,635.19119 | -1,644.620768 | -1,653.510688 | -1,525.594233 |
gdb_52182 | O=CNCC1CC(=O)N1 | 4.9892 | 0.76062 | 0.73202 | 3.1824 | 70.83 | -0.2529 | 0.0164 | 0.2693 | 1,514.4731 | 0.136028 | -455.191072 | -455.182038 | -455.181094 | -455.226474 | 31.795 | -1,668.011793 | -1,677.451411 | -1,686.934327 | -1,553.470693 |
gdb_74695 | CC1=CC2NC(C1)C2=O | 3.07769 | 1.31828 | 1.29927 | 1.9331 | 78.62 | -0.2248 | -0.0061 | 0.2187 | 1,081.2593 | 0.149004 | -401.949386 | -401.941696 | -401.940752 | -401.981405 | 30.192 | -1,801.631677 | -1,812.804475 | -1,822.880387 | -1,678.846364 |
gdb_120374 | OCCN1C=NCC1=N | 2.7278 | 1.30297 | 0.97106 | 2.061 | 75.29 | -0.2171 | 0.0018 | 0.2189 | 1,219.9127 | 0.148958 | -435.284117 | -435.275307 | -435.274363 | -435.318692 | 31.772 | -1,714.12743 | -1,724.596162 | -1,734.672074 | -1,592.329815 |
gdb_58237 | CC(O)C(O)C1(C)CN1 | 2.47116 | 1.25893 | 0.95275 | 2.172 | 78.18 | -0.2375 | 0.0437 | 0.2811 | 1,311.8478 | 0.191601 | -441.452356 | -441.441688 | -441.440744 | -441.488208 | 39.743 | -1,979.888786 | -1,992.746446 | -2,005.194342 | -1,832.510768 |
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