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_39788 | C1CC11C2CC1C21CO1 | 3.44039 | 1.43549 | 1.1812 | 1.7868 | 80.41 | -0.2543 | 0.0977 | 0.352 | 1,080.6127 | 0.159352 | -385.789136 | -385.781735 | -385.780791 | -385.820631 | 30.357 | -1,849.677531 | -1,861.920859 | -1,872.589767 | -1,720.186029 |
gdb_55833 | CC(=O)CC1CC(=O)C1 | 4.77566 | 0.76349 | 0.70557 | 4.2489 | 76.63 | -0.2401 | -0.0193 | 0.2207 | 1,594.3293 | 0.15572 | -423.060207 | -423.050512 | -423.049568 | -423.096515 | 34.353 | -1,883.101171 | -1,893.904366 | -1,904.573274 | -1,756.373846 |
gdb_62613 | CC1(C)C2C3C=CC2N13 | 3.84083 | 1.50453 | 1.25429 | 1.5065 | 83.04 | -0.2111 | -0.004 | 0.207 | 1,052.0511 | 0.171258 | -365.931241 | -365.923397 | -365.922453 | -365.963118 | 31.926 | -1,926.578759 | -1,939.432654 | -1,950.694558 | -1,790.589401 |
gdb_48350 | O=CC1(CN1)C#CC#C | 4.48117 | 0.75252 | 0.67573 | 1.6984 | 87.83 | -0.2478 | -0.052 | 0.1957 | 1,579.1393 | 0.098495 | -399.473155 | -399.464356 | -399.463411 | -399.507159 | 31.58 | -1,503.477679 | -1,510.400358 | -1,518.103658 | -1,408.679894 |
gdb_78766 | CC1C2C3C2(O)CC13O | 2.51009 | 1.56975 | 1.26651 | 2.3262 | 74.72 | -0.2392 | 0.0699 | 0.3091 | 1,065.3161 | 0.157432 | -422.97068 | -422.962001 | -422.961057 | -423.003306 | 34.2 | -1,826.922172 | -1,838.362917 | -1,849.031825 | -1,697.884359 |
gdb_19560 | C1CC11C2OC1C=C2 | 4.11318 | 2.08693 | 1.88674 | 1.8245 | 68.17 | -0.2297 | 0 | 0.2297 | 765.2839 | 0.131175 | -346.527503 | -346.521354 | -346.52041 | -346.557377 | 25.437 | -1,589.69114 | -1,600.053824 | -1,608.944371 | -1,481.680526 |
gdb_42960 | O=C1C2OC2C2CCC12 | 2.66364 | 1.88364 | 1.37054 | 3.0711 | 71.01 | -0.2381 | -0.0338 | 0.2042 | 950.4723 | 0.137544 | -421.818701 | -421.811745 | -421.810801 | -421.850152 | 27.511 | -1,731.896602 | -1,742.641439 | -1,752.124355 | -1,615.492428 |
gdb_78184 | CC1C2C(C#N)C(C)N12 | 2.13639 | 1.56347 | 1.39823 | 2.3161 | 79.03 | -0.2455 | 0.0181 | 0.2637 | 1,064.7873 | 0.159465 | -382.038831 | -382.030038 | -382.029094 | -382.071984 | 33.093 | -1,845.488281 | -1,856.857489 | -1,867.526397 | -1,716.676999 |
gdb_115871 | CC12OC1COC2CO | 2.51877 | 1.45771 | 1.08738 | 3.0273 | 70.96 | -0.2498 | 0.0834 | 0.3332 | 1,151.5658 | 0.15858 | -460.147732 | -460.138999 | -460.138055 | -460.181105 | 32.79 | -1,801.348043 | -1,812.754274 | -1,823.423182 | -1,672.522956 |
gdb_120333 | OCCC1C2CCCN12 | 3.06667 | 0.94652 | 0.9132 | 1.8551 | 81.41 | -0.218 | 0.0757 | 0.2936 | 1,412.9051 | 0.19567 | -404.322862 | -404.313637 | -404.312693 | -404.357984 | 34.085 | -2,035.305989 | -2,049.069771 | -2,061.517667 | -1,887.725912 |
gdb_60499 | CC(C1CC1)C(=O)C#C | 2.08859 | 1.38185 | 0.93607 | 2.7901 | 82.38 | -0.2556 | -0.0557 | 0.1999 | 1,289.1472 | 0.15635 | -385.857977 | -385.848111 | -385.847166 | -385.893607 | 35.676 | -1,892.875878 | -1,903.572397 | -1,914.240677 | -1,765.979126 |
gdb_12861 | OC12CCC1COC2 | 2.86779 | 2.29814 | 1.7895 | 1.2235 | 66.5 | -0.2476 | 0.0677 | 0.3153 | 818.03 | 0.154849 | -384.931553 | -384.924276 | -384.923332 | -384.963023 | 28.252 | -1,706.217679 | -1,717.64901 | -1,727.72555 | -1,585.581584 |
gdb_123219 | C(CC#N)COCCO | 5.57288 | 0.47276 | 0.4487 | 4.0973 | 77.81 | -0.2697 | 0.0313 | 0.301 | 2,342.1681 | 0.169351 | -440.28823 | -440.277641 | -440.276697 | -440.325873 | 35.974 | -1,877.240864 | -1,888.370991 | -1,899.632895 | -1,744.357676 |
gdb_89096 | CN1CC1COCC#C | 4.11598 | 0.71306 | 0.65471 | 2.1667 | 83.26 | -0.2269 | 0.0295 | 0.2564 | 1,731.8506 | 0.167768 | -403.05922 | -403.049055 | -403.048111 | -403.095516 | 36.124 | -1,870.210881 | -1,881.607699 | -1,892.869603 | -1,736.738462 |
gdb_39297 | C1C2OCC3CCC2C13 | 2.55624 | 1.98897 | 1.78426 | 1.3534 | 79.91 | -0.2362 | 0.0794 | 0.3157 | 915.2513 | 0.187674 | -387.093972 | -387.087487 | -387.086542 | -387.124375 | 28.331 | -2,040.622245 | -2,055.217477 | -2,067.071749 | -1,897.074541 |
gdb_112265 | CCC1OC(=N)C1CO | 2.70854 | 1.11383 | 0.86377 | 3.1606 | 76.84 | -0.2612 | 0.0192 | 0.2804 | 1,380.6973 | 0.170736 | -440.288961 | -440.279524 | -440.278579 | -440.323577 | 34.56 | -1,877.699573 | -1,889.552591 | -1,900.813867 | -1,742.916915 |
gdb_116171 | COC1CCCC(O)C1 | 2.86771 | 1.03099 | 0.80501 | 2.4726 | 82.53 | -0.247 | 0.0762 | 0.3232 | 1,476.1881 | 0.20629 | -425.438319 | -425.42872 | -425.427776 | -425.472756 | 36.415 | -2,119.684614 | -2,134.102261 | -2,147.143153 | -1,965.041296 |
gdb_11080 | CC12CCC1(C)CC2 | 2.40189 | 2.0444 | 1.99088 | 0.1261 | 81.29 | -0.2508 | 0.0801 | 0.3308 | 915.556 | 0.199869 | -313.060386 | -313.051848 | -313.050903 | -313.093594 | 33.177 | -2,059.728011 | -2,073.92352 | -2,086.371416 | -1,913.952651 |
gdb_113495 | CCC1CC11CCC1=O | 3.22269 | 0.98589 | 0.8758 | 2.9711 | 85.64 | -0.2334 | -0.0151 | 0.2182 | 1,427.4355 | 0.181242 | -387.097821 | -387.088395 | -387.087451 | -387.132581 | 34.895 | -2,043.037527 | -2,055.787255 | -2,067.642155 | -1,902.22388 |
gdb_65644 | CC1(OC2CNC12)C=O | 3.04922 | 1.32404 | 1.27155 | 2.1787 | 72.09 | -0.2336 | -0.0281 | 0.2055 | 1,074.5332 | 0.14619 | -439.044725 | -439.036215 | -439.03527 | -439.078191 | 31.621 | -1,724.781905 | -1,735.439518 | -1,745.514802 | -1,602.648573 |
gdb_63962 | CC1(C)OC2CCC2=C1 | 3.43076 | 1.24253 | 1.20203 | 1.2735 | 85.91 | -0.2257 | 0.011 | 0.2366 | 1,170.8338 | 0.181771 | -387.074992 | -387.066382 | -387.065438 | -387.107732 | 34.181 | -2,028.712124 | -2,041.973899 | -2,053.828799 | -1,886.630909 |
gdb_25173 | C#Cc1ccc[nH]c1=O | 3.08113 | 1.50138 | 1.00948 | 4.1825 | 84.07 | -0.213 | -0.0559 | 0.1571 | 1,092.7461 | 0.102373 | -399.590536 | -399.583131 | -399.582187 | -399.622399 | 28.537 | -1,577.135312 | -1,584.932739 | -1,592.636667 | -1,480.994031 |
gdb_35789 | N#CC1CCC2CC2O1 | 3.67425 | 1.19736 | 0.99748 | 4.9434 | 76.03 | -0.2638 | 0.0185 | 0.2822 | 1,183.7591 | 0.149308 | -401.948696 | -401.940929 | -401.939985 | -401.981093 | 30.04 | -1,801.198696 | -1,812.323176 | -1,822.399088 | -1,678.650581 |
gdb_128414 | CNCc1nccnn1 | 3.76837 | 1.10354 | 0.99399 | 2.8998 | 76 | -0.2263 | -0.0749 | 0.1514 | 1,228.3432 | 0.137575 | -414.183284 | -414.175037 | -414.174093 | -414.217291 | 29.547 | -1,638.925496 | -1,648.858964 | -1,658.34188 | -1,523.404854 |
gdb_124260 | CC(=O)c1cncnn1 | 3.87288 | 1.29525 | 0.97641 | 0.2725 | 70.49 | -0.2509 | -0.0938 | 0.1571 | 1,127.2928 | 0.101122 | -432.893896 | -432.886198 | -432.885254 | -432.9268 | 27.301 | -1,469.94548 | -1,477.557792 | -1,485.26172 | -1,373.841222 |
gdb_47163 | O=C1CCC=C2COC12 | 2.36173 | 1.90655 | 1.1476 | 4.1669 | 74.4 | -0.2282 | -0.021 | 0.2072 | 1,045.6673 | 0.136435 | -421.820059 | -421.812464 | -421.81152 | -421.852688 | 28.789 | -1,732.748759 | -1,743.092618 | -1,752.575534 | -1,617.08379 |
gdb_120782 | OCCC1OC1C1CO1 | 3.13337 | 0.89765 | 0.78041 | 2.6575 | 72.19 | -0.2593 | 0.0703 | 0.3296 | 1,486.2914 | 0.157649 | -460.105786 | -460.096418 | -460.095474 | -460.141041 | 33.38 | -1,775.026551 | -1,786.034314 | -1,796.703222 | -1,647.382435 |
gdb_69058 | OC12CC1(CC2)NC=O | 3.05396 | 1.18175 | 1.05512 | 2.9098 | 73.98 | -0.2383 | 0.0285 | 0.2669 | 1,188.6552 | 0.146876 | -439.075164 | -439.066294 | -439.06535 | -439.109295 | 32.886 | -1,743.882652 | -1,754.314361 | -1,764.390273 | -1,622.166613 |
gdb_92200 | OC1CC2OC3CC12C3 | 3.18276 | 1.57245 | 1.32843 | 1.7953 | 75.23 | -0.2362 | 0.0689 | 0.3051 | 1,000.6858 | 0.160911 | -422.955998 | -422.94888 | -422.947935 | -422.987123 | 29.83 | -1,817.709085 | -1,830.129371 | -1,840.797652 | -1,687.729381 |
gdb_62317 | CC1(C#C)C2C3OC3C12 | 3.97946 | 1.30851 | 1.14866 | 1.6689 | 78.02 | -0.2382 | 0.0258 | 0.264 | 1,074.155 | 0.133266 | -384.563747 | -384.555555 | -384.554611 | -384.59622 | 32.046 | -1,708.586525 | -1,718.556388 | -1,728.039304 | -1,593.079689 |
gdb_24437 | c1coc2c1CCCO2 | 3.45011 | 1.59969 | 1.1346 | 2.1421 | 73.85 | -0.1898 | 0.0368 | 0.2266 | 1,042.6473 | 0.139334 | -421.864567 | -421.857738 | -421.856793 | -421.895723 | 27.401 | -1,760.67793 | -1,771.50246 | -1,780.984749 | -1,644.08864 |
gdb_126755 | CCn1nc(c(n1)O)C | 3.14359 | 1.14725 | 0.91044 | 1.2182 | 76.66 | -0.219 | 0.0086 | 0.2276 | 1,319.1344 | 0.147644 | -435.28836 | -435.279002 | -435.278058 | -435.323686 | 33.101 | -1,716.78995 | -1,726.914808 | -1,736.99072 | -1,595.463595 |
gdb_96090 | CC1CC2(CC2)OCO1 | 2.98956 | 1.32593 | 1.05596 | 1.72 | 78.85 | -0.2492 | 0.0885 | 0.3377 | 1,208.3536 | 0.183127 | -424.224186 | -424.21582 | -424.214876 | -424.256762 | 33.262 | -1,985.656849 | -1,999.071109 | -2,010.926009 | -1,843.216699 |
gdb_122849 | COC(=N)CCCCO | 6.92945 | 0.47403 | 0.44986 | 1.375 | 80.97 | -0.2588 | 0.0369 | 0.2956 | 2,396.4426 | 0.192491 | -441.490042 | -441.478908 | -441.477964 | -441.527609 | 38.407 | -2,003.537091 | -2,016.102331 | -2,028.550227 | -1,857.23525 |
gdb_19307 | C1CN1CCN2CC2 | 6.66967 | 0.87614 | 0.87081 | 1.6262 | 76.5 | -0.2296 | 0.0863 | 0.3159 | 1,387.945 | 0.177235 | -345.113538 | -345.105206 | -345.104262 | -345.147134 | 30.554 | -1,795.873027 | -1,808.419442 | -1,819.681974 | -1,663.095888 |
gdb_24877 | N=C1NC(=NC=N1)C#N | 3.72974 | 1.30028 | 0.96415 | 1.0298 | 71.38 | -0.26 | -0.1089 | 0.1511 | 1,098.3578 | 0.080633 | -427.891095 | -427.884098 | -427.883153 | -427.922989 | 25.413 | -1,307.655337 | -1,313.9298 | -1,320.447108 | -1,223.928067 |
gdb_104093 | COC1(C)CC=CC1C | 2.31067 | 1.45156 | 1.20896 | 0.9953 | 86.53 | -0.2373 | 0.0265 | 0.2638 | 1,192.4851 | 0.204601 | -388.298497 | -388.288745 | -388.287801 | -388.332498 | 37.515 | -2,168.620903 | -2,182.943169 | -2,195.984061 | -2,013.960015 |
gdb_49167 | O=CC1=CC2OC1C2=O | 3.16726 | 1.32454 | 1.17434 | 3.3238 | 67.58 | -0.2693 | -0.0839 | 0.1854 | 1,030.6351 | 0.088254 | -456.540081 | -456.532962 | -456.532018 | -456.572158 | 26.18 | -1,421.069432 | -1,428.157146 | -1,435.268078 | -1,331.543978 |
gdb_80939 | CC12NC(C1O)C2C#C | 2.53812 | 1.34181 | 1.2271 | 2.0961 | 78.92 | -0.2517 | 0.0344 | 0.2861 | 1,116.0059 | 0.146581 | -401.850534 | -401.842024 | -401.84108 | -401.883261 | 33.329 | -1,739.601158 | -1,750.259398 | -1,760.33531 | -1,617.26012 |
gdb_43298 | O=C1C=CC2C3CC1C23 | 3.0372 | 1.8056 | 1.38513 | 3.8153 | 77.89 | -0.2284 | -0.0486 | 0.1799 | 938.0382 | 0.13887 | -384.694687 | -384.688147 | -384.687203 | -384.72543 | 27.017 | -1,790.752554 | -1,801.759062 | -1,811.241978 | -1,674.160127 |
gdb_69398 | CC12CC1N(C=O)C=N2 | 4.27786 | 1.14303 | 1.02673 | 3.5157 | 76.65 | -0.2418 | -0.0288 | 0.2131 | 1,176.2888 | 0.136434 | -418.033815 | -418.025861 | -418.024917 | -418.066279 | 30.076 | -1,706.007463 | -1,716.125418 | -1,725.608334 | -1,589.878765 |
gdb_72241 | CC12C3CCC1CC23O | 2.34609 | 1.68065 | 1.45762 | 1.0851 | 81.7 | -0.2351 | 0.0816 | 0.3167 | 1,044.6389 | 0.183495 | -387.080414 | -387.072098 | -387.071154 | -387.112622 | 33.34 | -2,032.114478 | -2,045.560741 | -2,057.415641 | -1,889.699428 |
gdb_19351 | O=CC12OC1C1NC21 | 5.68616 | 1.63676 | 1.49827 | 5.0208 | 59.27 | -0.2378 | -0.0472 | 0.1906 | 816.4162 | 0.093798 | -398.491058 | -398.484565 | -398.483621 | -398.521818 | 24.381 | -1,281.88417 | -1,289.364078 | -1,296.475637 | -1,193.921841 |
gdb_28566 | Cc1ccc([nH]1)N2CC2 | 4.68478 | 1.01132 | 0.87578 | 1.6613 | 85.93 | -0.1743 | 0.0512 | 0.2255 | 1,356.9226 | 0.160297 | -382.07999 | -382.07135 | -382.070406 | -382.113752 | 32.441 | -1,871.315924 | -1,882.781141 | -1,893.450049 | -1,742.886795 |
gdb_329 | CC(C#N)C#N | 5.61395 | 2.83765 | 2.00723 | 4.1272 | 47.23 | -0.3433 | -0.0129 | 0.3304 | 583.9904 | 0.072887 | -264.235803 | -264.229597 | -264.228653 | -264.265543 | 20.75 | -1,054.152997 | -1,059.146713 | -1,064.48054 | -990.694266 |
gdb_66390 | C1C(COCO1)(C=O)O | 3.37927 | 1.2209 | 1.11782 | 2.9679 | 65.42 | -0.2563 | -0.0543 | 0.202 | 1,109.2199 | 0.135533 | -496.096786 | -496.08865 | -496.087706 | -496.129535 | 30.625 | -1,633.045737 | -1,643.048858 | -1,652.531774 | -1,516.944022 |
gdb_38967 | C1CC2CC3OC3C2O1 | 2.87199 | 1.78051 | 1.51127 | 2.2049 | 72.56 | -0.236 | 0.0781 | 0.3141 | 943.5772 | 0.162697 | -423.025128 | -423.018166 | -423.017222 | -423.056688 | 27.859 | -1,861.088783 | -1,873.60696 | -1,884.275868 | -1,731.382045 |
gdb_48726 | O=CC12CC1C1CC2O1 | 3.03468 | 1.64752 | 1.34309 | 4.1234 | 72.28 | -0.2476 | -0.0199 | 0.2277 | 969.4624 | 0.137103 | -421.783129 | -421.776246 | -421.775302 | -421.814429 | 27.687 | -1,709.574852 | -1,720.365497 | -1,729.848413 | -1,593.075924 |
gdb_71534 | CC12OC3C1OC23C#C | 2.6381 | 1.57064 | 1.41972 | 0.6267 | 72.73 | -0.2472 | 0.0021 | 0.2493 | 980.2905 | 0.108963 | -420.480057 | -420.472225 | -420.471281 | -420.51217 | 30.274 | -1,519.737064 | -1,528.155097 | -1,536.452021 | -1,417.119262 |
gdb_5921 | CC(C)(C#N)NC=O | 3.79097 | 1.39037 | 1.30708 | 0.9684 | 65.8 | -0.2696 | 0.0044 | 0.274 | 980.0083 | 0.128832 | -379.963922 | -379.955009 | -379.954064 | -379.997011 | 31.801 | -1,565.997028 | -1,574.624021 | -1,583.513941 | -1,459.387641 |
gdb_48612 | O=CC12CC(C1)N=CO2 | 3.69919 | 1.47527 | 1.25691 | 0.5948 | 68.12 | -0.2574 | -0.0485 | 0.2089 | 980.1093 | 0.12527 | -437.884827 | -437.8777 | -437.876756 | -437.91668 | 27.483 | -1,624.787091 | -1,634.535443 | -1,643.425363 | -1,515.012549 |
gdb_55688 | CC(=O)OC1(COC1)C | 3.1609 | 1.08211 | 1.06657 | 2.3565 | 71.67 | -0.2523 | 0.0077 | 0.2601 | 1,245.982 | 0.156489 | -460.183254 | -460.173623 | -460.172679 | -460.218378 | 34.217 | -1,823.638418 | -1,834.481146 | -1,845.150054 | -1,695.912098 |
gdb_69302 | CC12CC1C(C)(C)C2=O | 2.38786 | 1.49115 | 1.26178 | 2.9633 | 83.43 | -0.2295 | -0.005 | 0.2245 | 1,144.4484 | 0.180239 | -387.098901 | -387.089174 | -387.08823 | -387.132801 | 36.603 | -2,043.715237 | -2,056.276084 | -2,068.130985 | -1,902.361932 |
gdb_104108 | CC1(CO)COC(=O)N1 | 2.62339 | 1.30997 | 1.12005 | 5.3004 | 67.82 | -0.2582 | 0.0481 | 0.3064 | 1,144.8897 | 0.147761 | -476.273762 | -476.264863 | -476.263919 | -476.30731 | 33 | -1,731.828831 | -1,742.241715 | -1,752.317627 | -1,609.490932 |
gdb_89424 | CC1CC2(C)NC2C=C1 | 2.57168 | 1.50276 | 1.24081 | 1.5637 | 87.71 | -0.2246 | 0.0181 | 0.2427 | 1,142.8313 | 0.1957 | -367.213418 | -367.20481 | -367.203866 | -367.245886 | 34.64 | -2,103.304746 | -2,117.456329 | -2,129.904225 | -1,954.315285 |
gdb_42773 | O=C1C2CC11COC1C2 | 2.51622 | 1.94996 | 1.60974 | 3.4339 | 71.99 | -0.2386 | -0.0102 | 0.2284 | 901.557 | 0.137643 | -421.771197 | -421.764441 | -421.763497 | -421.802137 | 27.377 | -1,702.087415 | -1,712.957753 | -1,722.440669 | -1,585.362583 |
gdb_28487 | Cc1c(cnc(n1)O)O | 3.12399 | 1.42386 | 0.98409 | 2.3603 | 71.36 | -0.2243 | -0.0367 | 0.1876 | 1,127.7428 | 0.113267 | -454.017233 | -454.009224 | -454.008279 | -454.049686 | 30.039 | -1,559.268876 | -1,567.574585 | -1,575.870882 | -1,456.248214 |
gdb_15856 | CC1CC(=N)N1C=O | 2.91508 | 1.94598 | 1.2535 | 4.8314 | 68.51 | -0.255 | -0.0251 | 0.23 | 958.1244 | 0.130469 | -379.949738 | -379.941847 | -379.940903 | -379.982198 | 28.389 | -1,557.09644 | -1,566.364748 | -1,575.255295 | -1,450.09235 |
gdb_22243 | CCCC(O)C(C)=NO | 3.0709 | 0.71866 | 0.67935 | 1.6643 | 82.8 | -0.2448 | 0.0099 | 0.2548 | 1,785.9065 | 0.190383 | -441.451698 | -441.440203 | -441.439259 | -441.489146 | 40.601 | -1,979.475885 | -1,991.814595 | -2,004.262491 | -1,833.099371 |
gdb_23568 | ON=C1C2CC1C1OC21 | 3.11588 | 1.51262 | 1.34275 | 2.5002 | 71.35 | -0.2427 | 0.0178 | 0.2605 | 980.0196 | 0.124918 | -437.781455 | -437.774503 | -437.773559 | -437.812734 | 28.018 | -1,559.920231 | -1,569.778397 | -1,578.668317 | -1,449.785498 |
gdb_78987 | CC1C2C3C4C3C2(O)C14 | 2.69893 | 1.90804 | 1.47191 | 1.2835 | 77.62 | -0.2187 | 0.0589 | 0.2776 | 956.0841 | 0.159152 | -385.815604 | -385.808027 | -385.807083 | -385.847195 | 30.889 | -1,866.28644 | -1,878.419326 | -1,889.088234 | -1,736.855178 |
gdb_25510 | c1cnc(nc1)NC=O | 4.51374 | 1.17509 | 0.93236 | 3.6015 | 74.5 | -0.2487 | -0.0445 | 0.2042 | 1,166.1706 | 0.103803 | -432.94809 | -432.940896 | -432.939952 | -432.980613 | 26.037 | -1,503.952703 | -1,511.881279 | -1,519.585207 | -1,407.609364 |
gdb_53501 | CC#CCC(C)C(C)C | 3.53206 | 0.66019 | 0.58976 | 0.0947 | 98.88 | -0.2392 | 0.0619 | 0.3011 | 2,015.3875 | 0.22577 | -352.348563 | -352.336495 | -352.335551 | -352.387421 | 42.745 | -2,336.371002 | -2,351.017689 | -2,365.244573 | -2,171.642987 |
gdb_46408 | O=C1CCC1CCC#C | 3.90568 | 0.8002 | 0.70111 | 2.9102 | 82.51 | -0.2433 | -0.0239 | 0.2194 | 1,598.4364 | 0.157036 | -385.869454 | -385.859999 | -385.859055 | -385.904623 | 34.441 | -1,900.077799 | -1,911.032224 | -1,921.701132 | -1,772.891765 |
gdb_57501 | CC(C)(CC#CC=O)O | 4.27999 | 0.63634 | 0.62587 | 4.3345 | 83.86 | -0.2619 | -0.0565 | 0.2053 | 1,824.8636 | 0.15442 | -423.012168 | -423.001251 | -423.000307 | -423.049631 | 38.061 | -1,852.956266 | -1,862.992645 | -1,873.661553 | -1,726.953714 |
gdb_49134 | C1C(=CC(=O)CN1)C=O | 3.31262 | 1.14017 | 0.87062 | 0.4854 | 75.74 | -0.2279 | -0.1023 | 0.1256 | 1,252.4995 | 0.12504 | -437.916224 | -437.908206 | -437.907261 | -437.949305 | 29.407 | -1,644.488991 | -1,653.678233 | -1,662.567525 | -1,535.48503 |
gdb_89481 | CC1CC2(C)CCC1O2 | 2.72271 | 1.50725 | 1.31029 | 1.3215 | 83.79 | -0.2467 | 0.0777 | 0.3244 | 1,120.6384 | 0.207783 | -388.324007 | -388.315578 | -388.314634 | -388.356489 | 34.26 | -2,184.628658 | -2,199.781118 | -2,212.82201 | -2,029.014583 |
gdb_121477 | CCOC=NC(C)CO | 3.91231 | 0.59933 | 0.55972 | 4.5389 | 85.59 | -0.2454 | 0.0133 | 0.2587 | 2,076.3105 | 0.191397 | -441.485566 | -441.474431 | -441.473487 | -441.52356 | 38.735 | -2,000.72836 | -2,013.292973 | -2,025.740869 | -1,854.694466 |
gdb_102953 | OCC(CNC=O)C#C | 2.14375 | 1.03259 | 0.723 | 5.3104 | 76.43 | -0.2438 | 0.0347 | 0.2784 | 1,510.2388 | 0.145676 | -439.070003 | -439.059843 | -439.058898 | -439.106078 | 35.786 | -1,740.644078 | -1,750.266301 | -1,760.341585 | -1,620.147917 |
gdb_105230 | CCC1(CC1O)C(C)O | 1.96355 | 1.39497 | 1.01252 | 1.8012 | 81.55 | -0.2483 | 0.0695 | 0.3177 | 1,304.6494 | 0.203089 | -425.410837 | -425.400036 | -425.399092 | -425.44624 | 40.644 | -2,102.439412 | -2,116.102793 | -2,129.143685 | -1,948.402267 |
gdb_39709 | C1OC11C2C3C4C3C1C24 | 4.37223 | 1.52646 | 1.49933 | 1.8943 | 74.32 | -0.2371 | 0.0833 | 0.3204 | 915.4844 | 0.137308 | -384.582748 | -384.576597 | -384.575653 | -384.613033 | 26.187 | -1,720.509824 | -1,731.760433 | -1,741.243349 | -1,603.629997 |
gdb_12751 | CC12OC1CC2C#C | 3.26175 | 1.83847 | 1.48257 | 2.0648 | 70.81 | -0.2452 | 0.0452 | 0.2904 | 898.8378 | 0.128363 | -346.537382 | -346.529594 | -346.52865 | -346.56924 | 29.463 | -1,595.890301 | -1,605.224498 | -1,614.115045 | -1,489.124665 |
gdb_28587 | c1cc(oc1C2CC2)N | 3.70256 | 1.12877 | 0.92982 | 1.3697 | 82.25 | -0.1725 | 0.0386 | 0.211 | 1,274.9538 | 0.148789 | -401.965825 | -401.957494 | -401.95655 | -401.999092 | 31.771 | -1,811.947298 | -1,822.717862 | -1,832.793774 | -1,689.945115 |
gdb_88131 | CC1OC11CCNC1=O | 2.72085 | 1.44838 | 1.0837 | 4.2224 | 73 | -0.2374 | 0.0131 | 0.2505 | 1,144.1996 | 0.148142 | -439.117353 | -439.10883 | -439.107886 | -439.150736 | 31.59 | -1,770.356629 | -1,781.006084 | -1,791.081996 | -1,648.171214 |
gdb_65790 | CC1(CN=CO1)C1CO1 | 2.77402 | 1.44407 | 1.26692 | 3.1261 | 70.85 | -0.2485 | 0.026 | 0.2745 | 1,061.1974 | 0.147501 | -439.077819 | -439.069572 | -439.068627 | -439.11097 | 30.792 | -1,745.548688 | -1,756.371336 | -1,766.44662 | -1,623.217691 |
gdb_52 | c1ccoc1 | 9.50228 | 9.29497 | 4.69874 | 0.5571 | 39.2 | -0.2246 | 0.0199 | 0.2445 | 289.005 | 0.069883 | -229.969129 | -229.965414 | -229.96447 | -229.995393 | 13.358 | -951.535822 | -957.204111 | -961.945569 | -895.383179 |
gdb_125508 | Cc1ncn(n1)CC#C | 6.15871 | 0.92024 | 0.80863 | 2.6097 | 76.93 | -0.252 | 0.0124 | 0.2645 | 1,375.7952 | 0.124183 | -396.923844 | -396.915083 | -396.914139 | -396.959189 | 30.719 | -1,625.071352 | -1,633.794355 | -1,642.684275 | -1,517.383905 |
gdb_131488 | OC1CC1C1=NNC=N1 | 3.90402 | 1.21892 | 1.05565 | 3.3321 | 71.13 | -0.2316 | -0.0031 | 0.2285 | 1,123.994 | 0.126839 | -434.074465 | -434.067059 | -434.066115 | -434.106718 | 28.419 | -1,582.911533 | -1,592.484183 | -1,601.374103 | -1,473.027804 |
gdb_40091 | C1CC11CC2CCOC12 | 3.09947 | 1.4851 | 1.25985 | 1.3795 | 81.64 | -0.2403 | 0.0785 | 0.3188 | 1,083.8681 | 0.184817 | -387.074721 | -387.067068 | -387.066124 | -387.106905 | 30.927 | -2,028.542069 | -2,042.404371 | -2,054.259271 | -1,886.111959 |
gdb_124456 | CC(C)(C)n1ccnn1 | 3.12677 | 1.28805 | 1.14446 | 4.5277 | 80.24 | -0.253 | 0.0076 | 0.2606 | 1,164.2577 | 0.170588 | -399.341412 | -399.332341 | -399.331397 | -399.376106 | 34.172 | -1,886.413791 | -1,898.496477 | -1,909.758381 | -1,751.575912 |
gdb_8849 | CN(C=O)C(=N)OC | 4.64735 | 1.29343 | 1.04718 | 2.5757 | 64.83 | -0.2565 | -0.0108 | 0.2456 | 1,095.4424 | 0.129611 | -417.087611 | -417.078739 | -417.077795 | -417.121463 | 30.368 | -1,506.937136 | -1,515.58923 | -1,524.479777 | -1,400.550515 |
gdb_81114 | CN1C2CC1(C=C2)C#N | 2.65842 | 1.72386 | 1.29562 | 4.0796 | 77.62 | -0.231 | -0.0131 | 0.2179 | 1,000.1917 | 0.136372 | -380.81907 | -380.811464 | -380.810519 | -380.850797 | 30.178 | -1,707.928896 | -1,718.265852 | -1,727.74814 | -1,591.593747 |
gdb_38425 | C1CC2(C1)CC1OC1C2 | 3.55387 | 1.28502 | 1.25702 | 1.7539 | 80.87 | -0.2531 | 0.0878 | 0.3409 | 1,108.149 | 0.184367 | -387.077558 | -387.069968 | -387.069024 | -387.109488 | 30.939 | -2,030.322312 | -2,044.224147 | -2,056.079047 | -1,887.732815 |
gdb_36752 | C#CCOC=NCC#N | 2.75992 | 0.85376 | 0.71853 | 1.7997 | 74.29 | -0.2751 | -0.0029 | 0.2723 | 1,534.8113 | 0.109895 | -416.767775 | -416.758224 | -416.75728 | -416.803936 | 32.499 | -1,539.407589 | -1,546.746307 | -1,555.043231 | -1,438.969753 |
gdb_126618 | CCCn1cnoc1=O | 3.45205 | 1.03742 | 0.85318 | 5.4303 | 69.76 | -0.2525 | -0.0066 | 0.2459 | 1,351.464 | 0.136128 | -455.171661 | -455.163012 | -455.162068 | -455.206506 | 30.483 | -1,655.831216 | -1,665.512425 | -1,674.995341 | -1,540.940593 |
gdb_98927 | CNC(=N)NC(=O)C#C | 4.09467 | 0.90395 | 0.74391 | 2.8564 | 78.31 | -0.2223 | -0.0535 | 0.1688 | 1,465.6578 | 0.122647 | -434.069077 | -434.059106 | -434.058162 | -434.105201 | 34.605 | -1,579.530514 | -1,587.493604 | -1,596.383524 | -1,472.075873 |
gdb_3517 | C1NC1C1CCO1 | 7.2023 | 1.70664 | 1.49348 | 2.6639 | 61.09 | -0.2375 | 0.0792 | 0.3166 | 829.718 | 0.137964 | -325.723538 | -325.716817 | -325.715872 | -325.754744 | 24.224 | -1,467.606127 | -1,477.60862 | -1,486.499168 | -1,362.564885 |
gdb_20709 | Cc1cnn(n1)C=O | 7.00144 | 1.36789 | 1.15251 | 3.9865 | 64.48 | -0.2802 | -0.0632 | 0.2169 | 975.6684 | 0.096256 | -394.807036 | -394.80002 | -394.799076 | -394.83869 | 24.409 | -1,319.288099 | -1,326.439192 | -1,333.550751 | -1,231.526573 |
gdb_109439 | COC1C(=O)CC1(C)C | 2.10602 | 1.43644 | 1.07828 | 2.2472 | 79.73 | -0.2248 | -0.0221 | 0.2027 | 1,240.7653 | 0.179001 | -424.229639 | -424.219442 | -424.218498 | -424.264582 | 37.279 | -1,989.078656 | -2,001.343947 | -2,013.198847 | -1,848.123819 |
gdb_3630 | C1C2C3C2N2C1C32 | 4.52563 | 4.51184 | 3.32929 | 1.8073 | 58.21 | -0.2228 | 0.0788 | 0.3016 | 493.7569 | 0.116555 | -287.379629 | -287.375147 | -287.374203 | -287.407453 | 19.09 | -1,388.818607 | -1,398.449615 | -1,406.154798 | -1,295.282115 |
gdb_56261 | CC(=O)OCCC1CC1 | 5.41925 | 0.59248 | 0.55935 | 1.9618 | 80.49 | -0.2646 | 0.0202 | 0.2848 | 2,011.6405 | 0.180559 | -424.256027 | -424.245679 | -424.244735 | -424.293629 | 35.848 | -2,005.637363 | -2,017.8079 | -2,029.6628 | -1,866.351073 |
gdb_17871 | O=C1C2CC=CC1O2 | 3.35843 | 2.21968 | 2.09902 | 2.2576 | 61.88 | -0.2396 | -0.0231 | 0.2165 | 721.8847 | 0.10838 | -382.533576 | -382.527559 | -382.526615 | -382.563574 | 23.649 | -1,457.168769 | -1,465.836551 | -1,473.541107 | -1,362.350904 |
gdb_71040 | CC12CC3=CC(=O)N1C23 | 3.16439 | 1.67147 | 1.32266 | 4.6403 | 77.87 | -0.2348 | -0.0852 | 0.1496 | 968.3882 | 0.123176 | -400.655858 | -400.648509 | -400.647565 | -400.687374 | 28.951 | -1,617.782835 | -1,627.392508 | -1,636.282428 | -1,508.052847 |
gdb_33728 | C#CC12CC(C1)C1OC21 | 3.30435 | 1.51621 | 1.29109 | 1.8688 | 77.81 | -0.2503 | 0.0384 | 0.2887 | 1,000.4345 | 0.136631 | -384.607981 | -384.601026 | -384.600082 | -384.639052 | 29.031 | -1,736.343758 | -1,747.08985 | -1,756.572766 | -1,619.957154 |
gdb_36690 | C#CCOC1CC2OC12 | 5.13988 | 0.80361 | 0.76232 | 2.823 | 75.15 | -0.2534 | 0.0304 | 0.2838 | 1,480.9788 | 0.133307 | -421.726648 | -421.718053 | -421.717109 | -421.760857 | 31.459 | -1,674.132516 | -1,683.848865 | -1,693.331781 | -1,559.459011 |
gdb_63760 | CC1(C)CC2C(C#N)C12 | 2.87291 | 1.37828 | 1.14731 | 4.1801 | 83.02 | -0.2822 | 0.0303 | 0.3125 | 1,140.6494 | 0.170754 | -366.007774 | -365.999044 | -365.9981 | -366.040584 | 34.06 | -1,974.603906 | -1,986.901827 | -1,998.163731 | -1,839.200014 |
gdb_128498 | COc1c(cno1)C=O | 2.83445 | 1.31999 | 0.90578 | 4.3818 | 68.74 | -0.2524 | -0.0415 | 0.2109 | 1,200.8455 | 0.10007 | -473.821572 | -473.813412 | -473.812468 | -473.854989 | 28.26 | -1,448.760776 | -1,456.083179 | -1,463.787107 | -1,353.082596 |
gdb_31564 | Cc1c(cc(o1)OC)N | 3.24227 | 1.16673 | 0.86877 | 1.3115 | 77.82 | -0.1702 | 0.05 | 0.2202 | 1,325.899 | 0.146424 | -439.104512 | -439.094768 | -439.093823 | -439.139888 | 34.517 | -1,762.298786 | -1,772.182052 | -1,782.257337 | -1,641.363996 |
gdb_8338 | C1C(CC12COC2)O | 5.70629 | 1.19215 | 1.18595 | 1.3217 | 67.3 | -0.2454 | 0.0626 | 0.308 | 1,052.6592 | 0.153656 | -384.899934 | -384.892214 | -384.89127 | -384.93246 | 28.932 | -1,686.376472 | -1,697.529817 | -1,707.606356 | -1,566.403026 |
gdb_47084 | O=C1OCC2CNC=C12 | 3.21048 | 1.55314 | 1.09276 | 6.0796 | 73.38 | -0.214 | -0.0265 | 0.1875 | 1,048.4023 | 0.127745 | -437.926596 | -437.919628 | -437.918684 | -437.958109 | 26.947 | -1,650.997514 | -1,660.845641 | -1,669.735561 | -1,541.009619 |
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