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_56417 | NC(C#N)C#CCC#N | 3.90538 | 0.63045 | 0.58553 | 2.9599 | 75.11 | -0.2859 | -0.0132 | 0.2727 | 1,807.0132 | 0.100162 | -395.70554 | -395.695939 | -395.694995 | -395.742375 | 32.275 | -1,488.426248 | -1,494.845037 | -1,502.548965 | -1,395.044751 |
gdb_64141 | CC1(O)COC(C1)C#C | 3.27007 | 1.1116 | 1.03236 | 1.5487 | 76.76 | -0.2528 | 0.0336 | 0.2864 | 1,232.8153 | 0.157346 | -422.993398 | -422.98413 | -422.983186 | -423.02775 | 35.255 | -1,841.177922 | -1,852.249063 | -1,862.917971 | -1,713.223189 |
gdb_76507 | CC1N(C)C11CC2NC12 | 2.97306 | 1.29167 | 1.15239 | 1.1631 | 83.57 | -0.2127 | 0.0813 | 0.294 | 1,181.4016 | 0.181914 | -383.189245 | -383.180273 | -383.179329 | -383.222588 | 34.441 | -1,939.5318 | -1,952.56579 | -1,964.42069 | -1,797.468783 |
gdb_127619 | Cn1c2c(cn1)OCC2 | 3.29225 | 1.56089 | 1.08281 | 3.5213 | 75.42 | -0.1967 | 0.022 | 0.2187 | 1,083.9211 | 0.138606 | -418.011852 | -418.004027 | -418.003083 | -418.045214 | 28.368 | -1,692.225483 | -1,702.424387 | -1,711.907303 | -1,576.660288 |
gdb_81982 | CC1(C#N)C2CC2C1O | 2.45968 | 1.43501 | 1.30507 | 2.9718 | 75.89 | -0.2703 | 0.0345 | 0.3049 | 1,069.1991 | 0.147091 | -401.933723 | -401.925003 | -401.924058 | -401.966708 | 33.139 | -1,791.803004 | -1,802.329467 | -1,812.404752 | -1,669.623864 |
gdb_5209 | CC#Cc1[nH]ccn1 | 8.85876 | 1.02587 | 0.92471 | 3.6418 | 78.95 | -0.2091 | -0.0057 | 0.2034 | 1,218.7797 | 0.108444 | -341.605306 | -341.597692 | -341.596748 | -341.639199 | 26.481 | -1,477.980733 | -1,485.646383 | -1,493.350938 | -1,385.502849 |
gdb_58869 | CC(C)C12OC1CC2O | 2.5786 | 1.41604 | 1.08864 | 1.8612 | 77.9 | -0.2457 | 0.075 | 0.3207 | 1,196.2392 | 0.1808 | -424.198407 | -424.188962 | -424.188017 | -424.232516 | 35.853 | -1,969.480295 | -1,982.217472 | -1,994.071745 | -1,828.002115 |
gdb_57577 | CC(O)(C1CO1)C1CO1 | 2.94717 | 1.1968 | 1.09846 | 1.0221 | 70.84 | -0.2592 | 0.0761 | 0.3353 | 1,184.5505 | 0.157024 | -460.112588 | -460.10349 | -460.102546 | -460.146446 | 34.172 | -1,779.294867 | -1,790.472057 | -1,801.140965 | -1,650.774121 |
gdb_50233 | O=CC1CN2C3CC3C12 | 2.94275 | 1.57806 | 1.36974 | 1.8558 | 74.92 | -0.2228 | -0.0276 | 0.1952 | 988.4173 | 0.148369 | -401.8778 | -401.870463 | -401.869519 | -401.909755 | 28.759 | -1,756.710818 | -1,768.105126 | -1,778.181038 | -1,633.885344 |
gdb_33224 | c1c([nH]cn1)OCCO | 5.49411 | 0.79206 | 0.72578 | 2.7271 | 71.08 | -0.206 | 0.0394 | 0.2454 | 1,517.5258 | 0.137114 | -455.160982 | -455.15239 | -455.151445 | -455.195449 | 30.982 | -1,649.130048 | -1,658.847024 | -1,668.329313 | -1,534.002226 |
gdb_43389 | O=C1C=CNC2CNC12 | 2.5419 | 1.85108 | 1.2053 | 5.5834 | 76.43 | -0.2079 | -0.0257 | 0.1822 | 1,013.5508 | 0.139167 | -418.010424 | -418.002938 | -418.001993 | -418.042537 | 28.801 | -1,691.3294 | -1,701.74103 | -1,711.223318 | -1,574.980447 |
gdb_70070 | CC12CC1C=CC(=O)N2 | 2.79058 | 1.55272 | 1.15518 | 4.3708 | 78.98 | -0.2338 | -0.0306 | 0.2033 | 1,085.2761 | 0.149024 | -401.990542 | -401.982646 | -401.981702 | -402.022662 | 31.278 | -1,827.457438 | -1,838.500969 | -1,848.576881 | -1,704.735503 |
gdb_53502 | CC#CCC(C)C(C)O | 4.02237 | 0.63249 | 0.60705 | 1.5416 | 91.32 | -0.2377 | 0.0606 | 0.2983 | 1,959.8508 | 0.202125 | -388.2773 | -388.265433 | -388.264488 | -388.315917 | 41.626 | -2,155.319595 | -2,168.314679 | -2,181.354943 | -2,003.555288 |
gdb_46921 | O=C1COC2CC2OC1 | 3.18399 | 1.4698 | 1.10921 | 2.128 | 68.68 | -0.2424 | -0.0274 | 0.215 | 1,070.8854 | 0.13575 | -458.941609 | -458.933959 | -458.933015 | -458.974461 | 29.31 | -1,672.346626 | -1,682.655343 | -1,692.138259 | -1,556.565567 |
gdb_31123 | Cc1coc(c1CO)C | 2.04126 | 1.61931 | 0.94543 | 1.2441 | 79.25 | -0.2086 | 0.0197 | 0.2284 | 1,250.7078 | 0.158211 | -423.063397 | -423.053783 | -423.052839 | -423.098081 | 34.695 | -1,885.102924 | -1,895.956948 | -1,906.625856 | -1,757.356525 |
gdb_101782 | CCC(C)[NH2+]CC([O-])=O | 2.37516 | 0.98849 | 0.77206 | 5.3511 | 78.97 | -0.2444 | 0.0222 | 0.2667 | 1,538.0066 | 0.19304 | -441.524127 | -441.513628 | -441.512684 | -441.560653 | 37.893 | -2,024.925735 | -2,037.889443 | -2,050.337339 | -1,877.970657 |
gdb_10541 | CCNC1(CC1)C#N | 2.994 | 1.43281 | 1.10306 | 4.6583 | 73.24 | -0.2361 | 0.0311 | 0.2672 | 1,128.6584 | 0.153206 | -343.975549 | -343.966781 | -343.965837 | -344.009155 | 31.834 | -1,709.626308 | -1,720.122023 | -1,730.198563 | -1,590.226405 |
gdb_4948 | CCn1cc(nc1)O | 5.36665 | 1.30548 | 1.13181 | 3.1944 | 67.16 | -0.1959 | 0.0328 | 0.2287 | 1,053.5823 | 0.131912 | -379.963487 | -379.95582 | -379.954876 | -379.995848 | 28.254 | -1,565.724061 | -1,575.132931 | -1,584.023479 | -1,458.657848 |
gdb_34201 | C#CC12CN3CC(O1)C23 | 4.16769 | 1.44559 | 1.27654 | 0.6438 | 75.09 | -0.2212 | 0.0105 | 0.2317 | 985.533 | 0.124409 | -400.633943 | -400.627003 | -400.626059 | -400.665056 | 28.081 | -1,604.030976 | -1,613.8973 | -1,622.78722 | -1,494.048101 |
gdb_100953 | OCC(O)C(CO)CO | 2.08507 | 1.11055 | 0.77041 | 3.0913 | 70.93 | -0.2438 | 0.0548 | 0.2987 | 1,468.0657 | 0.1803 | -498.473138 | -498.462158 | -498.461214 | -498.509415 | 39.583 | -1,868.524764 | -1,880.297461 | -1,892.152361 | -1,727.894977 |
gdb_26472 | CC1(CC1)c2ccco2 | 3.51249 | 1.30452 | 1.03531 | 0.4815 | 83.04 | -0.2037 | 0.0225 | 0.2262 | 1,181.2581 | 0.159904 | -385.913967 | -385.905828 | -385.904884 | -385.946756 | 31.769 | -1,928.010107 | -1,939.790334 | -1,950.459242 | -1,799.330602 |
gdb_74762 | CC1=CC2OC1C21CN1 | 2.9866 | 1.49042 | 1.29557 | 1.3856 | 77.11 | -0.2266 | 0.005 | 0.2316 | 1,052.7915 | 0.147753 | -401.869026 | -401.861372 | -401.860428 | -401.900921 | 30.354 | -1,751.205054 | -1,762.400442 | -1,772.476354 | -1,628.341929 |
gdb_80845 | OC1C2CC1(O)C(=O)O2 | 2.6756 | 1.74644 | 1.34941 | 2.2554 | 60.6 | -0.2693 | -0.0002 | 0.2691 | 937.5812 | 0.112619 | -494.906684 | -494.899213 | -494.898269 | -494.938289 | 29.153 | -1,514.097641 | -1,522.74095 | -1,531.037874 | -1,410.649017 |
gdb_101532 | CCC(C)NC(=O)C#C | 2.44925 | 0.93176 | 0.83499 | 3.6166 | 84.41 | -0.2548 | -0.0228 | 0.232 | 1,510.4342 | 0.167986 | -403.153917 | -403.143147 | -403.142203 | -403.191146 | 38.249 | -1,929.634101 | -1,940.651276 | -1,951.91318 | -1,796.747147 |
gdb_13116 | CCOC1CNC1=O | 3.96949 | 1.30868 | 1.05712 | 2.6508 | 66.35 | -0.2316 | 0.0248 | 0.2564 | 1,127.6265 | 0.141441 | -401.010015 | -401.001504 | -401.000559 | -401.043742 | 29.764 | -1,606.849119 | -1,616.616924 | -1,626.09984 | -1,494.006685 |
gdb_100509 | CCC(C)C(=O)C(N)=N | 3.00741 | 0.94547 | 0.83511 | 1.8224 | 81.29 | -0.246 | -0.0506 | 0.1954 | 1,486.5698 | 0.180863 | -420.445051 | -420.434305 | -420.433361 | -420.481424 | 38.775 | -1,963.376515 | -1,975.296676 | -1,987.151576 | -1,822.958826 |
gdb_459 | CC1CC=CC1 | 6.71122 | 3.17565 | 2.34459 | 0.1489 | 61.16 | -0.2335 | 0.0313 | 0.2648 | 587.2379 | 0.144419 | -234.516241 | -234.51027 | -234.509326 | -234.545523 | 22.613 | -1,526.653468 | -1,537.127221 | -1,546.019024 | -1,423.410668 |
gdb_26069 | NC(C#C)C1=COC=N1 | 3.31078 | 1.11589 | 1.03657 | 0.9237 | 72.04 | -0.2434 | -0.0034 | 0.24 | 1,179.277 | 0.113289 | -416.787309 | -416.779092 | -416.778148 | -416.820729 | 30.092 | -1,551.66535 | -1,559.841164 | -1,568.138088 | -1,449.507512 |
gdb_18158 | CC1C2CC(CO)C12 | 3.46939 | 1.46698 | 1.28331 | 1.2194 | 74.81 | -0.2474 | 0.0772 | 0.3246 | 1,040.0882 | 0.177226 | -348.966325 | -348.957958 | -348.957014 | -348.999028 | 31.69 | -1,864.370655 | -1,876.895734 | -1,888.158266 | -1,731.39334 |
gdb_54596 | NC(=O)C12CNC1CN2 | 2.72189 | 1.57018 | 1.18339 | 2.4049 | 71.95 | -0.2246 | 0.0215 | 0.2461 | 1,061.2352 | 0.149848 | -435.247599 | -435.239373 | -435.238429 | -435.280667 | 31.468 | -1,691.212056 | -1,702.047254 | -1,712.123166 | -1,568.468786 |
gdb_45886 | O=C1NC=CCC2NC12 | 2.51017 | 1.75812 | 1.19467 | 2.732 | 75.85 | -0.2153 | -0.0077 | 0.2076 | 1,034.3167 | 0.139368 | -418.019784 | -418.012314 | -418.01137 | -418.051995 | 28.943 | -1,697.202885 | -1,707.624554 | -1,717.10747 | -1,580.915427 |
gdb_18358 | OC1CC=C2COC12 | 3.43844 | 2.24475 | 1.65737 | 2.532 | 66.62 | -0.2365 | 0.006 | 0.2425 | 800.5655 | 0.131059 | -383.691229 | -383.684357 | -383.683413 | -383.72209 | 26.48 | -1,555.754826 | -1,565.663193 | -1,574.55374 | -1,448.107539 |
gdb_129136 | N=C1N=CON=NC1=N | 3.83962 | 0.76947 | 0.64101 | 3.5273 | 62.57 | -0.2773 | -0.0846 | 0.1927 | 1,564.4015 | 0.074895 | -465.038154 | -465.028638 | -465.027694 | -465.077808 | 29.027 | -1,263.260331 | -1,267.953471 | -1,274.471407 | -1,184.146506 |
gdb_97489 | C#CCC#CC#CCO | 7.36762 | 0.42608 | 0.41497 | 1.4607 | 95.62 | -0.2365 | -0.0193 | 0.2172 | 2,514.4439 | 0.10908 | -383.391498 | -383.381238 | -383.380294 | -383.429541 | 34.621 | -1,600.841347 | -1,607.736416 | -1,616.03334 | -1,502.200698 |
gdb_52755 | CC#CC(OC=O)C#C | 1.85521 | 1.00822 | 0.67738 | 4.2817 | 79.06 | -0.271 | -0.0054 | 0.2655 | 1,609.7296 | 0.107765 | -420.574008 | -420.563734 | -420.562789 | -420.6122 | 33.958 | -1,578.692162 | -1,585.577819 | -1,593.874115 | -1,479.888988 |
gdb_91862 | CN1CC2OC2(C1)C=O | 3.10915 | 1.26605 | 1.01914 | 2.6009 | 74.08 | -0.2186 | -0.0396 | 0.1789 | 1,188.0744 | 0.146535 | -439.069833 | -439.061457 | -439.060513 | -439.102867 | 31.097 | -1,740.537401 | -1,751.2791 | -1,761.355012 | -1,618.132985 |
gdb_117235 | CCOC(=O)C1CC1O | 4.25364 | 0.8209 | 0.76481 | 2.7873 | 74.71 | -0.2431 | 0.0047 | 0.2478 | 1,552.4833 | 0.157662 | -460.189071 | -460.179589 | -460.178645 | -460.22447 | 34.319 | -1,827.288638 | -1,838.224865 | -1,848.893773 | -1,699.734883 |
gdb_85042 | CC1C(O)C(O)CC1=O | 2.24108 | 1.58081 | 1.17884 | 1.0875 | 70.36 | -0.2445 | -0.0314 | 0.2132 | 1,098.2605 | 0.158289 | -460.191484 | -460.182361 | -460.181417 | -460.225452 | 34.481 | -1,828.802817 | -1,839.96432 | -1,850.633228 | -1,700.351097 |
gdb_85520 | CC1CC(=O)CC2OC12 | 2.42109 | 1.591 | 1.07166 | 2.2351 | 74.99 | -0.2401 | -0.0151 | 0.225 | 1,139.3272 | 0.159471 | -423.048702 | -423.040476 | -423.039531 | -423.081749 | 31.523 | -1,875.88168 | -1,887.606685 | -1,898.274966 | -1,747.108048 |
gdb_13578 | CC1OC1C(=O)C#N | 4.12999 | 1.31446 | 1.26354 | 3.4358 | 61.3 | -0.2982 | -0.1008 | 0.1974 | 979.7401 | 0.093264 | -398.59329 | -398.585384 | -398.58444 | -398.626148 | 27.198 | -1,346.03567 | -1,352.628907 | -1,359.740467 | -1,259.389855 |
gdb_88787 | CC1CC1C1OCC1=O | 2.75557 | 1.29838 | 1.05929 | 0.8403 | 75.75 | -0.2573 | -0.0348 | 0.2225 | 1,194.727 | 0.157869 | -423.006836 | -422.998044 | -422.9971 | -423.040731 | 32.606 | -1,849.610388 | -1,860.980223 | -1,871.649131 | -1,721.368884 |
gdb_5123 | Cn1ccc(c1N)O | 3.3786 | 2.02138 | 1.2833 | 0.4295 | 68.24 | -0.1757 | 0.0517 | 0.2274 | 920.701 | 0.130842 | -379.942715 | -379.934129 | -379.933185 | -379.975782 | 30.763 | -1,552.689444 | -1,561.521634 | -1,570.412181 | -1,446.066253 |
gdb_79108 | CN1C2C3OC(=O)C1C23 | 2.61177 | 2.06779 | 1.57954 | 3.7216 | 67.6 | -0.2257 | -0.0025 | 0.2232 | 876.2973 | 0.125559 | -437.865501 | -437.858621 | -437.857677 | -437.896682 | 27.104 | -1,612.659852 | -1,622.563199 | -1,631.453119 | -1,502.463624 |
gdb_124449 | CC(C)(C)c1cn[nH]n1 | 3.12509 | 1.21337 | 1.08291 | 0.4683 | 79.8 | -0.2565 | 0.0009 | 0.2574 | 1,208.4067 | 0.171415 | -399.348546 | -399.339351 | -399.338407 | -399.383462 | 34.417 | -1,890.89044 | -1,902.895315 | -1,914.157219 | -1,756.191868 |
gdb_131429 | C(=N)Nc1nc(no1)O | 5.93383 | 0.99413 | 0.85148 | 5.7718 | 64.95 | -0.2412 | -0.0245 | 0.2167 | 1,247.062 | 0.090597 | -486.066164 | -486.058478 | -486.057534 | -486.099008 | 27.616 | -1,292.765176 | -1,299.49521 | -1,306.606142 | -1,202.744618 |
gdb_132807 | c1cc(c(c(c1)F)F)O | 2.31522 | 1.80506 | 1.01428 | 0.8546 | 64.13 | -0.2331 | -0.0034 | 0.2297 | 1,040.1168 | 0.088681 | -505.873597 | -505.866516 | -505.865571 | -505.905027 | 27.504 | -1,436.891444 | -1,444.003003 | -1,451.113307 | -1,347.134439 |
gdb_17066 | COC1C2OC1C2O | 3.99201 | 1.54767 | 1.31703 | 2.1711 | 61.59 | -0.2373 | 0.0582 | 0.2955 | 954.6529 | 0.12876 | -420.778479 | -420.770784 | -420.76984 | -420.810674 | 28.263 | -1,473.829133 | -1,483.220433 | -1,492.11098 | -1,366.76292 |
gdb_81967 | CC1C2NC2C(O)C1C | 2.36501 | 1.62755 | 1.21201 | 2.2637 | 80.29 | -0.2345 | 0.0687 | 0.3032 | 1,122.8575 | 0.195721 | -404.337296 | -404.328431 | -404.327487 | -404.370342 | 35.233 | -2,044.363454 | -2,058.353139 | -2,070.801035 | -1,895.480668 |
gdb_128571 | COc1cc(=O)onc1 | 3.15051 | 1.29516 | 0.92325 | 6.1475 | 68.1 | -0.2607 | -0.0725 | 0.1883 | 1,178.2692 | 0.100514 | -473.82243 | -473.814771 | -473.813827 | -473.854883 | 28.049 | -1,449.299179 | -1,456.935963 | -1,464.639891 | -1,353.016081 |
gdb_63190 | CC1(C)C=C2CC3C2C13 | 3.17709 | 1.50314 | 1.4253 | 0.9176 | 89.17 | -0.2066 | -0.0278 | 0.1787 | 1,043.2454 | 0.18214 | -349.859691 | -349.851691 | -349.850746 | -349.891424 | 33.101 | -2,030.284662 | -2,043.929845 | -2,055.784117 | -1,887.827569 |
gdb_127251 | CN1C=C(N)C(=N)C=N1 | 3.2334 | 1.3896 | 0.97863 | 3.6446 | 87.16 | -0.1784 | -0.0171 | 0.1614 | 1,175.0979 | 0.138099 | -414.198714 | -414.190311 | -414.189367 | -414.232159 | 31.722 | -1,648.60796 | -1,658.443536 | -1,667.926452 | -1,532.734658 |
gdb_47244 | C1C=CC=CNC(=O)O1 | 2.76796 | 1.56106 | 1.08903 | 3.9673 | 76.26 | -0.2189 | -0.0405 | 0.1784 | 1,075.7729 | 0.126976 | -437.919279 | -437.911757 | -437.910812 | -437.951656 | 28.64 | -1,646.406031 | -1,655.906517 | -1,664.79581 | -1,536.960304 |
gdb_49644 | O=CC1C2C3CC2N1C3 | 3.86231 | 1.38507 | 1.36626 | 2.0204 | 75.05 | -0.2349 | -0.0301 | 0.2048 | 995.6189 | 0.149393 | -401.890783 | -401.883898 | -401.882954 | -401.922426 | 27.436 | -1,764.857767 | -1,776.53571 | -1,786.611622 | -1,641.83651 |
gdb_113619 | OCC1OC1C#CC=O | 3.73345 | 0.66723 | 0.59991 | 1.8743 | 75.7 | -0.2765 | -0.0757 | 0.2007 | 1,759.9559 | 0.109598 | -457.703052 | -457.693583 | -457.692639 | -457.739289 | 31.756 | -1,522.992581 | -1,530.382754 | -1,538.679678 | -1,422.706603 |
gdb_111645 | OCC1C2CC=CCN12 | 2.556 | 1.34642 | 1.24573 | 1.8085 | 79.35 | -0.2224 | 0.0223 | 0.2447 | 1,127.2435 | 0.172287 | -403.117935 | -403.109465 | -403.108521 | -403.151147 | 32.417 | -1,907.055072 | -1,919.515518 | -1,930.777422 | -1,771.647415 |
gdb_70064 | OC12CC1N=C1NCC21 | 3.14369 | 1.63328 | 1.29549 | 1.8636 | 72.66 | -0.2135 | 0.0135 | 0.227 | 980.2289 | 0.137729 | -417.955737 | -417.948615 | -417.947671 | -417.986844 | 29.15 | -1,657.012816 | -1,667.652858 | -1,677.135774 | -1,540.032588 |
gdb_32018 | CCC1=NC=NC(=N)O1 | 3.88725 | 1.18793 | 0.92012 | 2.7616 | 75.16 | -0.2554 | -0.071 | 0.1844 | 1,237.6315 | 0.125079 | -434.111403 | -434.103208 | -434.102263 | -434.145099 | 29.353 | -1,606.09046 | -1,615.168005 | -1,624.057298 | -1,497.112227 |
gdb_62142 | CN(CCC=O)CC#N | 5.82945 | 0.58033 | 0.55391 | 1.8105 | 78.57 | -0.2483 | -0.0346 | 0.2137 | 1,910.7183 | 0.15676 | -419.207425 | -419.197129 | -419.196185 | -419.244209 | 35.086 | -1,814.606681 | -1,825.032115 | -1,835.701023 | -1,687.81786 |
gdb_107185 | CN1C2C3CC3(CO)C12 | 2.67052 | 1.41157 | 1.13137 | 0.622 | 78.68 | -0.2374 | 0.0636 | 0.301 | 1,145.7037 | 0.170808 | -403.071376 | -403.062717 | -403.061772 | -403.104748 | 33.234 | -1,877.83888 | -1,890.180727 | -1,901.442004 | -1,742.531625 |
gdb_539 | C(CC=O)CO | 16.56594 | 1.24175 | 1.21031 | 3.2791 | 51.08 | -0.2512 | -0.0209 | 0.2303 | 920.2045 | 0.117582 | -307.571937 | -307.564452 | -307.563508 | -307.604035 | 24.408 | -1,288.594124 | -1,296.339468 | -1,304.045278 | -1,199.977303 |
gdb_11806 | NC1C(=O)OC11CC1 | 3.48308 | 1.84795 | 1.38175 | 4.8103 | 61.74 | -0.2538 | 0.0022 | 0.256 | 890.6196 | 0.118789 | -399.79574 | -399.788359 | -399.787415 | -399.827314 | 27.755 | -1,472.732248 | -1,481.432032 | -1,489.729584 | -1,371.909749 |
gdb_14567 | C(C#CCC#N)C#N | 9.16852 | 0.69294 | 0.66023 | 1.5573 | 66.72 | -0.2958 | -0.0072 | 0.2886 | 1,550.48 | 0.08282 | -340.375991 | -340.367656 | -340.366712 | -340.411735 | 27.27 | -1,334.426126 | -1,339.862237 | -1,346.3808 | -1,256.480723 |
gdb_62714 | CC1(O)C2C3CCN2C13 | 3.72613 | 1.46155 | 1.21773 | 2.3649 | 78.64 | -0.2432 | 0.0899 | 0.3331 | 1,068.0756 | 0.172468 | -403.096937 | -403.089438 | -403.088494 | -403.128341 | 31.119 | -1,893.878638 | -1,906.948395 | -1,918.210299 | -1,757.336444 |
gdb_124226 | CC(=N)OC1=CON=N1 | 4.9218 | 1.00325 | 0.91964 | 3.518 | 65.27 | -0.2729 | -0.056 | 0.2169 | 1,238.6053 | 0.099226 | -469.97772 | -469.969589 | -469.968645 | -470.012709 | 28.45 | -1,385.869942 | -1,393.209915 | -1,400.913843 | -1,290.818016 |
gdb_128776 | COCc1c(cn[nH]1)O | 3.24858 | 1.05187 | 0.80892 | 2.2105 | 72.28 | -0.2066 | 0.0255 | 0.2321 | 1,382.9856 | 0.136221 | -455.142219 | -455.133084 | -455.13214 | -455.177172 | 32.028 | -1,637.356096 | -1,646.732336 | -1,656.215252 | -1,522.533244 |
gdb_104497 | OCC1(C=O)C2COC12 | 2.95607 | 1.34516 | 1.08679 | 3.9857 | 70.1 | -0.2548 | -0.0386 | 0.2162 | 1,112.8378 | 0.135121 | -458.914785 | -458.906596 | -458.905652 | -458.947649 | 30.658 | -1,655.514324 | -1,665.484815 | -1,674.967731 | -1,539.740796 |
gdb_110180 | OCC1C(OC1=O)C#C | 2.82989 | 1.14999 | 0.89675 | 3.3919 | 68.3 | -0.2801 | -0.0063 | 0.2739 | 1,252.848 | 0.110886 | -457.742349 | -457.733692 | -457.732748 | -457.776218 | 31.128 | -1,547.651802 | -1,555.551513 | -1,563.848437 | -1,445.879882 |
gdb_104442 | CC1(COCOC1)CO | 2.97543 | 1.18705 | 1.08216 | 1.3375 | 73.52 | -0.2589 | 0.0614 | 0.3203 | 1,206.4574 | 0.18307 | -461.358303 | -461.349266 | -461.348322 | -461.391635 | 34.653 | -1,933.140621 | -1,946.133195 | -1,957.988095 | -1,790.918844 |
gdb_20540 | CC(C)c1cnoc1 | 4.38528 | 1.44786 | 1.18509 | 3.3493 | 69.11 | -0.2538 | -0.0075 | 0.2463 | 1,025.6811 | 0.142408 | -363.86507 | -363.857319 | -363.856375 | -363.897677 | 28.497 | -1,652.570679 | -1,662.816019 | -1,672.299562 | -1,539.28146 |
gdb_123954 | C1COc2c(n[nH]n2)N1 | 3.57329 | 1.68179 | 1.18341 | 2.6456 | 66.65 | -0.2082 | 0.0048 | 0.2129 | 971.958 | 0.117214 | -450.119205 | -450.112416 | -450.111472 | -450.15034 | 26.358 | -1,462.382114 | -1,471.452757 | -1,479.749681 | -1,358.174205 |
gdb_52421 | C1CC1OCCNC=O | 6.25475 | 0.59369 | 0.5674 | 3.9167 | 78.57 | -0.2482 | 0.0349 | 0.2831 | 1,936.87 | 0.170007 | -440.285342 | -440.275557 | -440.274613 | -440.322079 | 34.399 | -1,875.428618 | -1,887.063263 | -1,898.325167 | -1,741.976907 |
gdb_118791 | CC1(CCO)OC1C#C | 4.80826 | 0.75307 | 0.71392 | 1.4045 | 79.32 | -0.2545 | 0.0187 | 0.2732 | 1,589.205 | 0.155423 | -422.969124 | -422.958851 | -422.957907 | -423.004638 | 37.066 | -1,825.945768 | -1,836.386263 | -1,847.055171 | -1,698.720201 |
gdb_55270 | NC1=[NH+]C(CC1)C([O-])=O | 3.38657 | 1.1465 | 0.90212 | 6.6279 | 70.69 | -0.2372 | 0.0116 | 0.2489 | 1,247.7107 | 0.137788 | -455.213034 | -455.204687 | -455.203743 | -455.246628 | 31.159 | -1,681.793146 | -1,691.663863 | -1,701.146779 | -1,566.117509 |
gdb_64412 | CC1(C)COCC2NC12 | 2.34792 | 1.66072 | 1.30859 | 1.9591 | 81.21 | -0.2409 | 0.0681 | 0.309 | 1,094.4005 | 0.195472 | -404.334715 | -404.326042 | -404.325098 | -404.367308 | 34.595 | -2,042.743853 | -2,056.85402 | -2,069.301916 | -1,893.576806 |
gdb_91294 | OC1CN2CC(=O)CC12 | 3.10676 | 1.3135 | 1.10492 | 1.2263 | 70.77 | -0.2219 | -0.0259 | 0.196 | 1,114.3547 | 0.148087 | -439.080357 | -439.072408 | -439.071464 | -439.113687 | 30.457 | -1,747.141306 | -1,758.150951 | -1,768.226863 | -1,624.922633 |
gdb_83711 | CC1C2OCC2OC1=N | 2.57097 | 1.76504 | 1.24948 | 2.8195 | 72.41 | -0.2627 | 0.0233 | 0.286 | 1,027.2758 | 0.148951 | -439.090508 | -439.082716 | -439.081772 | -439.12305 | 29.666 | -1,753.51115 | -1,764.619314 | -1,774.695226 | -1,630.798 |
gdb_15746 | N=CNC(=O)C1CN1 | 6.87425 | 1.02905 | 0.95513 | 1.2556 | 68.1 | -0.2628 | -0.0289 | 0.2339 | 1,186.8551 | 0.120439 | -395.99076 | -395.983012 | -395.982068 | -396.023418 | 27.438 | -1,434.233943 | -1,442.702804 | -1,451.000356 | -1,333.731474 |
gdb_68446 | CC12CC(C1)CN=CO2 | 2.79399 | 1.74313 | 1.31443 | 2.2989 | 79.45 | -0.2391 | 0.0359 | 0.275 | 1,026.1224 | 0.172585 | -403.156569 | -403.148851 | -403.147907 | -403.188177 | 31.365 | -1,931.298254 | -1,944.230587 | -1,955.492492 | -1,794.884073 |
gdb_132809 | c1cc(c(c(c1)F)F)F | 2.32442 | 1.76153 | 1.0021 | 2.4256 | 60.35 | -0.2543 | -0.0129 | 0.2414 | 1,025.7053 | 0.076017 | -529.891483 | -529.884656 | -529.883712 | -529.922864 | 26.019 | -1,351.55524 | -1,357.937634 | -1,364.45557 | -1,268.540191 |
gdb_38840 | C1C2CC3OCC(O3)C12 | 2.64498 | 1.98199 | 1.70107 | 1.3697 | 72.44 | -0.2489 | 0.0775 | 0.3264 | 895.8714 | 0.163464 | -423.024708 | -423.018204 | -423.01726 | -423.055255 | 27.543 | -1,860.825229 | -1,873.630805 | -1,884.299713 | -1,730.482824 |
gdb_122175 | COCCC1(C)CC1C | 2.90499 | 0.76351 | 0.68179 | 0.9182 | 90.86 | -0.2489 | 0.0872 | 0.336 | 1,808.6102 | 0.226511 | -389.47567 | -389.464395 | -389.463451 | -389.512607 | 40.697 | -2,279.455935 | -2,294.59961 | -2,308.826494 | -2,113.266452 |
gdb_21528 | c1c(c(on1)CO)N | 3.44417 | 1.89801 | 1.28147 | 2.9722 | 60.49 | -0.2121 | -0.0099 | 0.2023 | 895.5302 | 0.108377 | -415.838434 | -415.831079 | -415.830134 | -415.87017 | 27.058 | -1,350.918945 | -1,358.745865 | -1,366.449793 | -1,256.575477 |
gdb_122119 | CCOCC(CC)C=O | 3.09093 | 0.73066 | 0.62213 | 3.4852 | 84.52 | -0.2433 | -0.0151 | 0.2282 | 1,885.4129 | 0.201948 | -425.436753 | -425.425256 | -425.424312 | -425.474907 | 39.312 | -2,118.701935 | -2,131.92857 | -2,144.969462 | -1,966.391068 |
gdb_58392 | CC(C)C(OC=O)C#N | 2.08366 | 1.19153 | 0.79728 | 4.4571 | 74.43 | -0.2983 | -0.0195 | 0.2788 | 1,412.6738 | 0.144499 | -439.122239 | -439.11205 | -439.111106 | -439.158366 | 35.135 | -1,773.422638 | -1,783.026663 | -1,793.102575 | -1,652.959107 |
gdb_43220 | O=C1C2COC3CC2C13 | 2.922 | 1.82745 | 1.61472 | 3.3635 | 71.13 | -0.2396 | -0.0151 | 0.2245 | 887.2623 | 0.138505 | -421.810114 | -421.80374 | -421.802795 | -421.840667 | 26.506 | -1,726.508182 | -1,737.618229 | -1,747.100518 | -1,609.540505 |
gdb_117921 | CCCN(C)C(=O)C=O | 3.25905 | 0.88728 | 0.75073 | 2.6669 | 78.77 | -0.2483 | -0.072 | 0.1763 | 1,553.0875 | 0.168479 | -440.319201 | -440.308494 | -440.30755 | -440.356329 | 36.481 | -1,896.675445 | -1,907.731526 | -1,918.993431 | -1,763.46909 |
gdb_96114 | CC12OC1COCC2O | 2.3188 | 1.77277 | 1.20455 | 1.7881 | 70.91 | -0.2488 | 0.0603 | 0.3091 | 1,066.7308 | 0.15884 | -460.146535 | -460.137947 | -460.137003 | -460.179323 | 32.89 | -1,800.596915 | -1,812.094135 | -1,822.763043 | -1,671.404734 |
gdb_128643 | COC1=NC=NNC1=N | 2.76666 | 1.61831 | 1.02766 | 0.8108 | 73.84 | -0.2179 | -0.0472 | 0.1707 | 1,096.6569 | 0.114686 | -450.130461 | -450.122646 | -450.121702 | -450.163031 | 28.696 | -1,469.445355 | -1,477.872174 | -1,486.169098 | -1,366.137921 |
gdb_23767 | FC1=CN=CNC1=N | 3.37255 | 2.34875 | 1.38452 | 1.5653 | 61.03 | -0.2217 | -0.0422 | 0.1795 | 793.4418 | 0.086444 | -418.843035 | -418.836982 | -418.836038 | -418.873261 | 23.017 | -1,245.317966 | -1,252.184797 | -1,258.70336 | -1,163.433061 |
gdb_31433 | COc1ncoc(=O)n1 | 3.15705 | 1.44001 | 0.99514 | 2.8558 | 63.05 | -0.2896 | -0.0677 | 0.2218 | 1,095.4147 | 0.089873 | -489.946236 | -489.938731 | -489.937787 | -489.978775 | 26.543 | -1,378.384387 | -1,385.228628 | -1,392.33956 | -1,288.532628 |
gdb_5230 | CCOc1ccc[nH]1 | 7.09838 | 1.14263 | 0.99651 | 1.4371 | 71.52 | -0.1787 | 0.0635 | 0.2422 | 1,171.39 | 0.142953 | -363.893269 | -363.885314 | -363.88437 | -363.925972 | 29.253 | -1,670.265806 | -1,680.383133 | -1,689.866677 | -1,557.036827 |
gdb_2683 | CCCN=COC | 7.89908 | 1.01069 | 0.91643 | 2.8928 | 68.61 | -0.2421 | 0.0279 | 0.27 | 1,281.9666 | 0.158042 | -326.971392 | -326.962327 | -326.961383 | -327.005753 | 30.223 | -1,622.794122 | -1,633.10284 | -1,643.180007 | -1,506.36171 |
gdb_79492 | OC1C2C3CC2C13C#N | 2.25839 | 1.92339 | 1.23595 | 5.2089 | 74.29 | -0.2781 | 0.0209 | 0.299 | 1,003.1635 | 0.124864 | -400.683735 | -400.676295 | -400.675351 | -400.715587 | 28.729 | -1,635.275904 | -1,644.828473 | -1,653.718393 | -1,525.756758 |
gdb_103584 | CCC1(C)OC(=O)C=C1 | 2.76792 | 1.26719 | 1.11406 | 4.7134 | 77.88 | -0.2649 | -0.041 | 0.2239 | 1,188.415 | 0.158365 | -423.090085 | -423.081218 | -423.080274 | -423.123497 | 33.521 | -1,901.849885 | -1,913.172657 | -1,923.841565 | -1,773.305293 |
gdb_22267 | CC(=NO)C1(O)CC1O | 2.21534 | 1.42535 | 1.01707 | 2.6514 | 72.38 | -0.229 | -0.0064 | 0.2226 | 1,195.9533 | 0.143827 | -476.159105 | -476.149318 | -476.148374 | -476.193813 | 36.642 | -1,659.880532 | -1,669.736188 | -1,679.8121 | -1,538.270543 |
gdb_69645 | OC12CC1C1(NC21)C=O | 3.87098 | 1.1693 | 1.14386 | 2.7131 | 71.46 | -0.2231 | -0.0355 | 0.1876 | 1,097.0988 | 0.12286 | -437.802312 | -437.794524 | -437.79358 | -437.834333 | 30.384 | -1,573.008186 | -1,582.341755 | -1,591.231675 | -1,463.339065 |
gdb_131287 | c1nc(nn1C2CC2)O | 4.96847 | 1.05555 | 0.91564 | 3.1362 | 70.7 | -0.2311 | 0.0093 | 0.2405 | 1,240.5589 | 0.126541 | -434.077163 | -434.069603 | -434.068659 | -434.109915 | 28.412 | -1,584.604552 | -1,594.080565 | -1,602.970485 | -1,475.033951 |
gdb_78400 | CC1C2C1C1C2OC1=N | 3.28965 | 1.34419 | 1.21378 | 2.8112 | 76.42 | -0.2557 | 0.0236 | 0.2793 | 1,093.1557 | 0.148403 | -401.906196 | -401.898691 | -401.897747 | -401.938017 | 29.813 | -1,774.529564 | -1,785.81845 | -1,795.894362 | -1,651.620003 |
gdb_119342 | COCC12C3CC1CC23 | 4.07789 | 1.0019 | 0.97181 | 1.237 | 83.68 | -0.2332 | 0.0852 | 0.3185 | 1,339.9474 | 0.182922 | -387.025976 | -387.017436 | -387.016492 | -387.059862 | 32.142 | -1,997.954143 | -2,011.259844 | -2,023.114744 | -1,856.592053 |
gdb_119399 | CCCC12CC(C1)OC2 | 3.90356 | 0.92617 | 0.88685 | 1.7962 | 85.26 | -0.234 | 0.0792 | 0.3132 | 1,447.6296 | 0.20682 | -388.277766 | -388.268986 | -388.268042 | -388.311572 | 34.265 | -2,155.612014 | -2,170.544218 | -2,183.58511 | -2,000.828762 |
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