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_24315 | C1C2CCC3=NC=C1N23 | 2.72041 | 2.451 | 1.50301 | 3.5344 | 77.57 | -0.2021 | -0.0159 | 0.1861 | 869.3242 | 0.140282 | -380.835686 | -380.829505 | -380.82856 | -380.865942 | 25.672 | -1,718.355585 | -1,729.586741 | -1,739.06903 | -1,601.097371 |
gdb_42871 | O=C1C2CC(=O)CC1O2 | 2.83274 | 1.43202 | 1.43174 | 1.5103 | 64.58 | -0.2539 | -0.0492 | 0.2046 | 968.8781 | 0.112357 | -457.780846 | -457.77364 | -457.772696 | -457.813049 | 27.392 | -1,571.809016 | -1,580.619242 | -1,588.916166 | -1,468.991666 |
gdb_72010 | CC12CC3CC1C(=O)C23 | 2.47439 | 1.94603 | 1.4461 | 3.1663 | 78.86 | -0.2313 | -0.0027 | 0.2286 | 969.6103 | 0.160943 | -385.883282 | -385.876028 | -385.875084 | -385.914622 | 29.715 | -1,908.754994 | -1,921.090566 | -1,931.759474 | -1,779.166228 |
gdb_133055 | c1cc(ncc1CO)F | 4.81508 | 0.97152 | 0.81527 | 4.5735 | 70.62 | -0.2468 | -0.028 | 0.2188 | 1,297.7488 | 0.113178 | -461.966619 | -461.958813 | -461.957869 | -461.999972 | 28.511 | -1,579.552477 | -1,587.986198 | -1,596.283122 | -1,477.491903 |
gdb_50980 | O=CCC(NC=O)C=O | 2.28407 | 1.19856 | 0.85265 | 3.4809 | 68.86 | -0.2531 | -0.0543 | 0.1989 | 1,295.8129 | 0.121281 | -475.061606 | -475.052179 | -475.051235 | -475.097218 | 32.104 | -1,599.041652 | -1,607.346106 | -1,616.236026 | -1,491.369892 |
gdb_22610 | CC12NC1C(O)C2=NO | 2.24896 | 1.60818 | 1.04082 | 3.0763 | 73.24 | -0.2328 | 0.0014 | 0.2342 | 1,142.9001 | 0.134597 | -455.050058 | -455.041259 | -455.040315 | -455.083335 | 33.173 | -1,579.524239 | -1,589.111322 | -1,598.594238 | -1,463.649682 |
gdb_118524 | CCCC(CO)CC#C | 3.18502 | 0.74393 | 0.63482 | 1.9067 | 88.81 | -0.2531 | 0.0396 | 0.2927 | 1,818.5778 | 0.203039 | -388.261373 | -388.2502 | -388.249256 | -388.298246 | 40.478 | -2,145.325259 | -2,158.755834 | -2,171.796726 | -1,992.466577 |
gdb_43620 | O=C1CC(O1)C#CC#C | 6.38271 | 0.65065 | 0.64122 | 3.8992 | 82.41 | -0.2627 | -0.0454 | 0.2173 | 1,661.3614 | 0.087467 | -419.392668 | -419.384502 | -419.383558 | -419.42627 | 29.397 | -1,465.2423 | -1,471.67364 | -1,478.784572 | -1,376.929821 |
gdb_53541 | CC#CCC1(CN1)C#C | 2.59219 | 0.95685 | 0.80239 | 1.707 | 86.55 | -0.2458 | 0.0372 | 0.283 | 1,502.2251 | 0.144665 | -364.723862 | -364.713697 | -364.712753 | -364.760982 | 35.825 | -1,796.78919 | -1,806.409531 | -1,816.485443 | -1,677.460824 |
gdb_21963 | c1nncn1CCO | 6.94065 | 1.07704 | 1.00547 | 5.699 | 61.73 | -0.2499 | 0.0162 | 0.2661 | 1,121.1384 | 0.120315 | -395.982031 | -395.974421 | -395.973477 | -396.01507 | 26.304 | -1,428.756417 | -1,437.311875 | -1,445.609426 | -1,328.493029 |
gdb_126728 | CCn1cc(cn1)OC | 5.17354 | 0.86433 | 0.79878 | 1.035 | 80.26 | -0.203 | 0.0252 | 0.2282 | 1,492.931 | 0.159777 | -419.216251 | -419.207074 | -419.20613 | -419.251221 | 32.84 | -1,820.145075 | -1,831.272692 | -1,841.9416 | -1,692.217953 |
gdb_40648 | C1CN1C1C2COCC12 | 3.22684 | 1.2371 | 1.21351 | 2.4651 | 79.82 | -0.2245 | 0.0778 | 0.3024 | 1,145.2933 | 0.172363 | -403.096794 | -403.088817 | -403.087872 | -403.129827 | 30.378 | -1,893.788904 | -1,906.558712 | -1,917.819989 | -1,758.268923 |
gdb_44221 | N=C1OC2C1CC21CN1 | 4.05005 | 1.24487 | 1.14728 | 2.1675 | 74.14 | -0.253 | 0.0217 | 0.2747 | 1,089.203 | 0.137293 | -417.957354 | -417.950021 | -417.949077 | -417.989386 | 28.707 | -1,658.027498 | -1,668.535136 | -1,678.018052 | -1,541.627716 |
gdb_29598 | c1c(c(c[nH]1)O)CC#N | 3.18093 | 1.17144 | 0.86064 | 5.4038 | 71.36 | -0.2049 | 0.0348 | 0.2397 | 1,245.5038 | 0.113329 | -416.852502 | -416.843992 | -416.843048 | -416.886619 | 30.909 | -1,592.574544 | -1,600.566499 | -1,608.863423 | -1,490.85408 |
gdb_96977 | CN=C1NC2(C)CC2O1 | 4.16896 | 1.12637 | 0.9994 | 3.2192 | 79.41 | -0.2133 | 0.0564 | 0.2697 | 1,254.0376 | 0.159016 | -419.209948 | -419.20108 | -419.200135 | -419.243471 | 33.256 | -1,816.189886 | -1,827.511403 | -1,838.179684 | -1,687.354758 |
gdb_103795 | CC(=O)C1NC1(C)CO | 2.65433 | 1.10464 | 0.9318 | 4.8717 | 77.38 | -0.2326 | -0.0118 | 0.2208 | 1,340.6358 | 0.168072 | -440.278622 | -440.268232 | -440.267288 | -440.314133 | 37.223 | -1,871.211758 | -1,882.466759 | -1,893.728663 | -1,736.99072 |
gdb_81226 | CN1C2CC11COC1C2 | 2.4463 | 1.9514 | 1.72333 | 1.3086 | 78.69 | -0.2166 | 0.0766 | 0.2932 | 927.2358 | 0.172692 | -403.062593 | -403.055327 | -403.054383 | -403.093736 | 30.217 | -1,872.327469 | -1,885.543436 | -1,896.80534 | -1,735.621496 |
gdb_132667 | c1cc(c(cc1O)F)F | 3.0901 | 1.30601 | 0.91802 | 2.0461 | 64.38 | -0.2233 | -0.0126 | 0.2108 | 1,125.1865 | 0.088333 | -505.872938 | -505.865772 | -505.864828 | -505.904501 | 27.749 | -1,436.477915 | -1,443.536136 | -1,450.647068 | -1,346.804369 |
gdb_48696 | O=CC12CC1C(O2)C#N | 2.7512 | 1.34213 | 1.04959 | 5.8331 | 68.29 | -0.2683 | -0.0473 | 0.221 | 1,109.257 | 0.099433 | -436.651349 | -436.643551 | -436.642607 | -436.684211 | 28.246 | -1,478.620164 | -1,486.170353 | -1,493.874281 | -1,382.849741 |
gdb_69694 | CC12OC1C1C(C=O)C21 | 2.90035 | 1.46574 | 1.29273 | 4.3902 | 72.69 | -0.2294 | -0.0011 | 0.2283 | 1,038.0929 | 0.133591 | -421.757433 | -421.749443 | -421.748498 | -421.790018 | 30.607 | -1,693.450381 | -1,703.546373 | -1,713.028661 | -1,577.757801 |
gdb_87235 | CC1NC1(C)CCC#N | 4.27149 | 0.7195 | 0.68164 | 3.297 | 84.31 | -0.2533 | 0.0348 | 0.2881 | 1,693.7148 | 0.181316 | -383.273407 | -383.263108 | -383.262164 | -383.309192 | 37.051 | -1,992.344213 | -2,004.545498 | -2,016.400398 | -1,851.813572 |
gdb_86505 | CN1CC(C1)C#CC#N | 6.1386 | 0.59993 | 0.59763 | 4.971 | 90.38 | -0.2362 | -0.0422 | 0.194 | 1,841.0933 | 0.135912 | -380.833017 | -380.824125 | -380.823181 | -380.867395 | 31.771 | -1,716.680764 | -1,726.210743 | -1,735.693659 | -1,602.009142 |
gdb_94964 | OC1CCN2C1CC2=O | 3.35105 | 1.37469 | 1.13602 | 3.8203 | 71.75 | -0.2411 | 0.0114 | 0.2525 | 1,080.7008 | 0.149349 | -439.109372 | -439.10162 | -439.100676 | -439.141756 | 30.036 | -1,765.348479 | -1,776.481744 | -1,786.557656 | -1,642.536183 |
gdb_38780 | C1C2CC3NC3C3C2N13 | 2.85485 | 1.96981 | 1.63141 | 2.8493 | 76.77 | -0.2179 | 0.0639 | 0.2818 | 897.7925 | 0.164111 | -382.00263 | -381.9963 | -381.995356 | -382.032879 | 27.36 | -1,822.771828 | -1,835.686591 | -1,846.355499 | -1,692.138259 |
gdb_2759 | NC1COC1C#N | 3.92029 | 2.59947 | 1.81594 | 3.3923 | 53.86 | -0.2611 | -0.0031 | 0.258 | 686.827 | 0.102749 | -340.614465 | -340.607735 | -340.606791 | -340.645368 | 23.859 | -1,250.900286 | -1,258.230846 | -1,265.343033 | -1,165.417245 |
gdb_133208 | Cc1cc(c(=O)on1)F | 3.0815 | 1.39906 | 0.968 | 5.2962 | 65.08 | -0.2698 | -0.0841 | 0.1857 | 1,114.5927 | 0.08732 | -497.855548 | -497.84794 | -497.846996 | -497.887885 | 27.844 | -1,373.521192 | -1,380.301427 | -1,387.412359 | -1,283.938007 |
gdb_71157 | CC12CC3C1N3C21CC1 | 2.50859 | 1.89846 | 1.48063 | 1.8105 | 82.32 | -0.2329 | 0.0844 | 0.3173 | 987.4506 | 0.171064 | -365.934668 | -365.926963 | -365.926019 | -365.96623 | 31.642 | -1,928.729233 | -1,941.670351 | -1,952.932255 | -1,792.542209 |
gdb_58880 | CC(C)C12CC1OC=N2 | 3.18823 | 1.31724 | 1.12049 | 1.2721 | 78.05 | -0.2425 | 0.0175 | 0.2601 | 1,159.7112 | 0.170907 | -403.153003 | -403.144452 | -403.143508 | -403.186117 | 33.084 | -1,929.060557 | -1,941.470175 | -1,952.732079 | -1,793.591404 |
gdb_22642 | C#CC1=CC(=NO)CC1 | 3.59542 | 0.99454 | 0.78657 | 0.9932 | 92.22 | -0.2165 | -0.0542 | 0.1623 | 1,379.4487 | 0.123383 | -400.701141 | -400.692532 | -400.691588 | -400.734968 | 31.944 | -1,646.198325 | -1,655.017337 | -1,663.907257 | -1,537.91851 |
gdb_80119 | OC1C2N=COC12C#N | 2.98066 | 1.54401 | 1.3013 | 3.4595 | 63.44 | -0.2694 | -0.0258 | 0.2436 | 950.8089 | 0.089426 | -452.733808 | -452.726361 | -452.725416 | -452.765841 | 27.221 | -1,381.759758 | -1,388.641021 | -1,395.751326 | -1,291.846503 |
gdb_45779 | C1CC12CC(=O)NC=C2 | 2.97959 | 1.41029 | 1.07327 | 3.0292 | 79.84 | -0.2096 | -0.0038 | 0.2058 | 1,129.5855 | 0.149533 | -401.989028 | -401.981291 | -401.980347 | -402.021291 | 30.687 | -1,826.507389 | -1,837.650694 | -1,847.726606 | -1,703.875188 |
gdb_111841 | OCC1C2OCC=CC12 | 2.66641 | 1.4578 | 1.27603 | 2.9123 | 76.29 | -0.2353 | 0.005 | 0.2403 | 1,072.7996 | 0.160877 | -423.002879 | -422.994885 | -422.993941 | -423.035555 | 31.066 | -1,847.127335 | -1,858.997923 | -1,869.666831 | -1,718.120897 |
gdb_53431 | CC#CC1OCOC1=O | 2.86113 | 1.07155 | 0.89972 | 3.2802 | 69.73 | -0.2607 | -0.0047 | 0.256 | 1,316.7158 | 0.11156 | -457.767982 | -457.759175 | -457.75823 | -457.803866 | 29.765 | -1,563.73674 | -1,571.542325 | -1,579.838621 | -1,463.229251 |
gdb_81842 | CC1C2CC2(O)C1C=O | 2.26946 | 1.59844 | 1.21009 | 3.3134 | 76 | -0.2325 | -0.0245 | 0.208 | 1,095.1439 | 0.157345 | -423.001461 | -422.992432 | -422.991488 | -423.035149 | 33.91 | -1,846.237527 | -1,857.458643 | -1,868.127551 | -1,717.866128 |
gdb_7027 | N=C(CC=O)OC=O | 7.49969 | 0.8748 | 0.81434 | 1.0783 | 57.67 | -0.2648 | -0.0417 | 0.2231 | 1,290.1995 | 0.092262 | -435.764212 | -435.755865 | -435.754921 | -435.798612 | 27.395 | -1,316.614911 | -1,322.930789 | -1,330.042349 | -1,230.680691 |
gdb_36341 | C#CCC1NC11CCC1 | 4.78415 | 0.81931 | 0.77914 | 1.8837 | 86.22 | -0.2392 | 0.0584 | 0.2975 | 1,517.5886 | 0.170023 | -365.942508 | -365.9334 | -365.932456 | -365.976921 | 34.407 | -1,933.648903 | -1,945.709626 | -1,956.97153 | -1,799.250908 |
gdb_70396 | CC12OC1CC2(C)C#N | 2.39127 | 1.52649 | 1.33796 | 2.4124 | 75.8 | -0.2687 | 0.0278 | 0.2966 | 1,054.4665 | 0.145809 | -401.938469 | -401.929585 | -401.928641 | -401.971557 | 33.413 | -1,794.781162 | -1,805.204714 | -1,815.280626 | -1,672.666655 |
gdb_95217 | CC1OCC2NC2C1O | 2.53243 | 1.70405 | 1.21144 | 3.3828 | 74.46 | -0.2381 | 0.0614 | 0.2995 | 1,073.6461 | 0.172718 | -440.265584 | -440.257443 | -440.256499 | -440.297907 | 32.391 | -1,863.030295 | -1,875.696565 | -1,886.958469 | -1,726.808759 |
gdb_108158 | COC12CN=C3NC1C23 | 3.4165 | 1.51857 | 1.27785 | 2.9158 | 73.86 | -0.2289 | -0.0511 | 0.1778 | 1,005.8197 | 0.134768 | -417.847925 | -417.840239 | -417.839295 | -417.880054 | 29.803 | -1,589.359815 | -1,599.645943 | -1,609.128859 | -1,473.020902 |
gdb_64285 | CC1(C)CCC2OCC12 | 2.53548 | 1.55 | 1.27805 | 1.7558 | 83.84 | -0.2409 | 0.0751 | 0.316 | 1,120.3063 | 0.206827 | -388.297152 | -388.288484 | -388.28754 | -388.329836 | 34.72 | -2,167.776904 | -2,182.779389 | -2,195.820281 | -2,012.289586 |
gdb_109073 | CCC1=CC2COC1O2 | 3.54103 | 1.23232 | 1.18636 | 1.7656 | 76.04 | -0.2375 | 0.0067 | 0.2443 | 1,146.1934 | 0.160541 | -423.021837 | -423.014031 | -423.013087 | -423.054573 | 30.186 | -1,859.02365 | -1,871.01221 | -1,881.681118 | -1,730.054863 |
gdb_34397 | C#CC12CCOC1CO2 | 2.84008 | 1.52925 | 1.29664 | 0.6885 | 73.96 | -0.2488 | 0.021 | 0.2698 | 1,021.8887 | 0.135978 | -421.776289 | -421.768571 | -421.767626 | -421.808418 | 30.012 | -1,705.28269 | -1,715.549365 | -1,725.031654 | -1,589.303967 |
gdb_128105 | Cc1c(c(no1)N)NC | 1.91537 | 1.8089 | 0.99512 | 3.4736 | 75.71 | -0.2231 | 0.0118 | 0.2349 | 1,199.6556 | 0.147525 | -435.257317 | -435.247805 | -435.246861 | -435.29179 | 34.235 | -1,697.310189 | -1,707.33841 | -1,717.414322 | -1,575.448568 |
gdb_106715 | COC12CC1(C)C1NC21 | 2.45837 | 1.56631 | 1.25064 | 2.3106 | 79.85 | -0.225 | 0.0889 | 0.314 | 1,109.968 | 0.170027 | -403.073211 | -403.06436 | -403.063416 | -403.106607 | 33.603 | -1,878.990359 | -1,891.211725 | -1,902.473629 | -1,743.698164 |
gdb_93429 | OC1COC(=N)C=CC1 | 3.11849 | 1.25891 | 0.93944 | 2.7751 | 78.19 | -0.2425 | -0.0297 | 0.2128 | 1,218.5058 | 0.149066 | -439.094437 | -439.086207 | -439.085263 | -439.127401 | 31.477 | -1,755.976632 | -1,766.809948 | -1,776.88586 | -1,633.528291 |
gdb_28800 | c1c(n2c(n1)NCC2)O | 3.18017 | 1.6654 | 1.11556 | 3.1863 | 70.76 | -0.1713 | 0.0641 | 0.2354 | 1,030.7674 | 0.128043 | -434.092932 | -434.08551 | -434.084566 | -434.124744 | 28.257 | -1,594.499741 | -1,604.062351 | -1,612.952271 | -1,484.339282 |
gdb_92240 | CC1CC2CC3COC123 | 2.50767 | 1.70736 | 1.30948 | 1.4616 | 81.7 | -0.2264 | 0.0765 | 0.3029 | 1,070.0393 | 0.183413 | -387.046163 | -387.038211 | -387.037267 | -387.078428 | 31.768 | -2,010.621667 | -2,024.296343 | -2,036.151243 | -1,868.242385 |
gdb_78643 | CN1C2C3C1=NCC23O | 3.38074 | 1.59367 | 1.22944 | 4.023 | 75.03 | -0.2261 | -0.0524 | 0.1738 | 1,012.5137 | 0.133565 | -417.851959 | -417.844025 | -417.843081 | -417.88387 | 31.252 | -1,591.891187 | -1,602.021692 | -1,611.504608 | -1,475.415476 |
gdb_115058 | COC1CC=CC1OC | 2.29577 | 1.37089 | 0.94569 | 1.5062 | 81.51 | -0.2422 | 0.0106 | 0.2528 | 1,313.2105 | 0.181367 | -424.206733 | -424.197123 | -424.196179 | -424.241682 | 34.701 | -1,974.704935 | -1,987.338573 | -1,999.193473 | -1,833.753863 |
gdb_80838 | CC1N2CC1(C)C(=O)C2 | 2.45089 | 1.7042 | 1.29103 | 2.1459 | 78.62 | -0.2144 | -0.0096 | 0.2048 | 1,061.1507 | 0.171167 | -403.140231 | -403.131766 | -403.130822 | -403.172825 | 33.011 | -1,921.046012 | -1,933.509596 | -1,944.7715 | -1,785.250555 |
gdb_12773 | CN=C1OC2CC12O | 4.01376 | 1.68511 | 1.3243 | 1.4637 | 64.89 | -0.2455 | 0.0151 | 0.2606 | 929.2172 | 0.117313 | -399.754047 | -399.746278 | -399.745333 | -399.786199 | 28.322 | -1,446.569515 | -1,455.025826 | -1,463.32275 | -1,346.109716 |
gdb_37106 | C1C23OC=NC12C1NC31 | 3.85137 | 1.75618 | 1.68814 | 1.7563 | 66.82 | -0.2032 | 0.004 | 0.2072 | 827.0945 | 0.11425 | -416.698735 | -416.692635 | -416.691691 | -416.72872 | 25.728 | -1,496.084367 | -1,505.588619 | -1,513.885543 | -1,391.771036 |
gdb_123638 | C1C2NC2C2=C1N=NO2 | 4.02315 | 1.59841 | 1.24585 | 5.1689 | 67.94 | -0.2465 | -0.0397 | 0.2067 | 936.1713 | 0.1027 | -432.812215 | -432.80566 | -432.804716 | -432.843159 | 25.236 | -1,418.689917 | -1,427.019472 | -1,434.7234 | -1,321.355741 |
gdb_66443 | CC12C3N1C1C3(O)C21C | 2.61951 | 1.7201 | 1.33681 | 2.9345 | 75.33 | -0.1992 | 0.0603 | 0.2596 | 1,019.7353 | 0.145222 | -401.831386 | -401.822885 | -401.821941 | -401.863861 | 32.797 | -1,727.585615 | -1,738.249503 | -1,748.325415 | -1,605.086446 |
gdb_110811 | COC1C2NC(C#N)C12 | 2.36062 | 1.57833 | 1.19673 | 5.5772 | 72.62 | -0.2348 | 0.0151 | 0.2499 | 1,077.9634 | 0.136009 | -417.945909 | -417.937513 | -417.936569 | -417.979261 | 30.757 | -1,650.845657 | -1,660.686253 | -1,670.169169 | -1,535.274187 |
gdb_56916 | CC1(C)OC1C(O)C#C | 3.03566 | 0.99727 | 0.89171 | 1.4289 | 78.5 | -0.2577 | 0.0231 | 0.2808 | 1,382.5261 | 0.154361 | -422.971522 | -422.960949 | -422.960005 | -423.007487 | 38.041 | -1,827.450535 | -1,837.702777 | -1,848.371685 | -1,700.507974 |
gdb_31154 | Cc1c(c(c[nH]1)O)OC | 1.95339 | 1.82773 | 1.0066 | 2.2318 | 75.81 | -0.1836 | 0.0478 | 0.2314 | 1,181.3821 | 0.146351 | -439.104394 | -439.094598 | -439.093654 | -439.139359 | 35.006 | -1,762.22474 | -1,772.075376 | -1,782.151288 | -1,641.032044 |
gdb_49464 | O=CC1C2NC(=O)OC12 | 3.10549 | 1.28381 | 1.14965 | 4.509 | 62.65 | -0.2564 | -0.0379 | 0.2185 | 1,056.8408 | 0.101186 | -473.853617 | -473.846199 | -473.845255 | -473.886122 | 27.227 | -1,468.869302 | -1,476.657316 | -1,484.361244 | -1,372.618834 |
gdb_121878 | CCCCN(C)C(=O)N | 3.19655 | 0.73773 | 0.65111 | 3.4928 | 83.97 | -0.2269 | 0.0633 | 0.2902 | 1,823.6941 | 0.204917 | -421.653532 | -421.642191 | -421.641247 | -421.691329 | 39.798 | -2,093.857598 | -2,107.181497 | -2,120.222389 | -1,940.962521 |
gdb_54712 | CC(=O)N1C2C3CC2C13 | 4.33516 | 1.20034 | 1.0975 | 3.6742 | 77.75 | -0.2258 | 0.0236 | 0.2494 | 1,144.1406 | 0.147028 | -401.884434 | -401.87653 | -401.875586 | -401.917524 | 29.786 | -1,760.873713 | -1,771.912224 | -1,781.988136 | -1,638.760461 |
gdb_80495 | CC1C2OC(C)C12C#C | 2.20893 | 1.44848 | 1.20926 | 0.8526 | 83.68 | -0.2306 | 0.0327 | 0.2634 | 1,151.6309 | 0.156856 | -385.821546 | -385.812392 | -385.811448 | -385.854872 | 35.016 | -1,870.015098 | -1,881.158403 | -1,891.827311 | -1,741.672565 |
gdb_22032 | c1c[nH]c(cc1=NO)F | 3.85123 | 1.09798 | 0.85439 | 3.4871 | 72.66 | -0.1785 | -0.0084 | 0.1701 | 1,221.204 | 0.100919 | -477.959348 | -477.95149 | -477.950546 | -477.991673 | 29.654 | -1,426.385688 | -1,433.897598 | -1,441.601526 | -1,330.057409 |
gdb_50104 | O=CC1CC1CCC#N | 3.67498 | 0.67394 | 0.59941 | 4.3638 | 78.82 | -0.2577 | -0.0296 | 0.2281 | 1,772.1629 | 0.146483 | -401.963617 | -401.954271 | -401.953327 | -401.999064 | 32.906 | -1,810.561758 | -1,820.695401 | -1,830.771313 | -1,689.927545 |
gdb_106190 | CCC12C3C4CC1N2C34 | 3.74823 | 1.42255 | 1.29494 | 1.6694 | 80.87 | -0.2182 | 0.0857 | 0.3038 | 1,065.4823 | 0.172716 | -365.965632 | -365.958227 | -365.957283 | -365.9974 | 30.122 | -1,948.159421 | -1,961.288792 | -1,972.550696 | -1,812.101665 |
gdb_38076 | C1C2C=CC3C1C=CC23 | 3.39622 | 1.83664 | 1.80432 | 0.3084 | 82.36 | -0.2239 | 0.0063 | 0.2302 | 864.1094 | 0.16425 | -348.759859 | -348.753995 | -348.75305 | -348.789506 | 26.684 | -1,967.981803 | -1,981.19024 | -1,991.858521 | -1,837.586688 |
gdb_133028 | CN=c1c(ncc[nH]1)F | 3.08531 | 1.50701 | 1.0189 | 2.9883 | 76.47 | -0.2023 | -0.0478 | 0.1545 | 1,099.5117 | 0.113183 | -458.119719 | -458.111802 | -458.110857 | -458.152586 | 29.082 | -1,514.748995 | -1,523.112435 | -1,531.408732 | -1,412.023262 |
gdb_128475 | COC(C)C1=NON=C1 | 3.78535 | 1.05947 | 0.86116 | 4.2313 | 70.24 | -0.2738 | -0.0422 | 0.2317 | 1,314.8466 | 0.13451 | -455.094961 | -455.086093 | -455.085149 | -455.129953 | 31.055 | -1,607.701276 | -1,617.24506 | -1,626.727976 | -1,492.902897 |
gdb_84578 | CC1C=CC2N=COC12 | 2.75746 | 1.84351 | 1.30165 | 1.8075 | 75.81 | -0.2468 | 0.0083 | 0.2551 | 990.875 | 0.150347 | -401.979725 | -401.97242 | -401.971476 | -402.01166 | 28.529 | -1,820.669673 | -1,832.084062 | -1,842.159974 | -1,697.831649 |
gdb_84576 | OC1C=CC2C3OC3C12 | 2.6493 | 2.03595 | 1.52644 | 2.7198 | 71.07 | -0.2457 | 0.0099 | 0.2556 | 894.1852 | 0.137714 | -421.785903 | -421.779148 | -421.778204 | -421.816825 | 27.803 | -1,711.315562 | -1,722.186528 | -1,731.669444 | -1,594.579435 |
gdb_69 | CC(O)C=O | 8.31096 | 4.07963 | 2.92918 | 2.8354 | 39.16 | -0.255 | -0.0279 | 0.2271 | 432.1489 | 0.088443 | -268.287661 | -268.281505 | -268.280561 | -268.316982 | 20.344 | -1,014.399046 | -1,020.312064 | -1,026.239514 | -946.537713 |
gdb_48258 | C(C#N)N(CC#N)C=N | 1.71029 | 1.40743 | 0.8777 | 3.7067 | 72.89 | -0.2647 | -0.0093 | 0.2554 | 1,288.5784 | 0.112378 | -413.000835 | -412.991596 | -412.990652 | -413.036584 | 31.323 | -1,524.779727 | -1,532.3136 | -1,540.610524 | -1,423.723167 |
gdb_2583 | CCC1(CC1)C#C | 2.9447 | 2.67343 | 1.68194 | 0.7085 | 70.34 | -0.24 | 0.0559 | 0.2959 | 807.1004 | 0.146707 | -272.54406 | -272.536182 | -272.535238 | -272.575648 | 29.53 | -1,640.26209 | -1,650.428364 | -1,659.912535 | -1,529.339207 |
gdb_21730 | [NH3+]CC1=NOC=C1[O-] | 3.66582 | 1.90929 | 1.30515 | 3.7135 | 59.66 | -0.2205 | -0.0049 | 0.2156 | 881.6396 | 0.109241 | -415.84184 | -415.834982 | -415.834037 | -415.872925 | 25.904 | -1,353.056241 | -1,361.195033 | -1,368.898961 | -1,258.304265 |
gdb_95037 | CC1OCC2C=CCC12 | 2.5922 | 1.69119 | 1.22031 | 1.2867 | 82.76 | -0.2364 | 0.0273 | 0.2638 | 1,088.619 | 0.185174 | -387.114347 | -387.106444 | -387.1055 | -387.147326 | 31.188 | -2,053.407741 | -2,067.113165 | -2,078.968065 | -1,911.4765 |
gdb_60136 | CC(C)OC1C2CC1O2 | 3.8824 | 0.95325 | 0.89259 | 2.0109 | 79.67 | -0.2362 | 0.0766 | 0.3128 | 1,401.0482 | 0.180503 | -424.152409 | -424.143319 | -424.142374 | -424.186985 | 34.311 | -1,940.616136 | -1,953.576079 | -1,965.430352 | -1,799.431003 |
gdb_67733 | OC12C=CC3(O)C1CC23 | 2.98183 | 1.90245 | 1.35597 | 1.2755 | 71.76 | -0.227 | -0.0008 | 0.2262 | 930.8608 | 0.135437 | -421.760862 | -421.753532 | -421.752587 | -421.791816 | 30.727 | -1,695.602109 | -1,706.112257 | -1,715.594546 | -1,578.886063 |
gdb_62340 | CC1(C#C)C2OC(=O)C12 | 4.0095 | 1.13626 | 1.0843 | 3.7273 | 72.96 | -0.2666 | -0.0207 | 0.2458 | 1,121.4055 | 0.110188 | -420.587254 | -420.579065 | -420.578121 | -420.61986 | 30.873 | -1,587.004146 | -1,595.198159 | -1,603.495083 | -1,484.695707 |
gdb_102419 | CCC(CC)C#CC#C | 1.84499 | 0.94399 | 0.65186 | 1.1532 | 101.48 | -0.2398 | -0.0088 | 0.231 | 1,759.8233 | 0.179341 | -349.917197 | -349.906212 | -349.905268 | -349.953781 | 39.437 | -2,066.370194 | -2,078.142263 | -2,089.997163 | -1,926.957147 |
gdb_61887 | CN(CC=O)CC1CN1 | 5.58534 | 0.65662 | 0.61803 | 2.5698 | 81.12 | -0.2315 | -0.0278 | 0.2037 | 1,787.2881 | 0.1808 | -420.363651 | -420.353646 | -420.352702 | -420.399546 | 35.591 | -1,912.297282 | -1,924.682427 | -1,936.537327 | -1,771.579644 |
gdb_2754 | CC1COC1C#N | 3.92793 | 2.52096 | 1.76659 | 4.2655 | 57.2 | -0.2788 | -0.0005 | 0.2783 | 716.767 | 0.113423 | -324.568212 | -324.561222 | -324.560278 | -324.599669 | 24.349 | -1,370.480284 | -1,378.536872 | -1,386.242055 | -1,278.967508 |
gdb_51146 | N=COC12CC1OC2=N | 3.22576 | 1.24298 | 0.9865 | 2.8502 | 69.38 | -0.2675 | 0.0001 | 0.2676 | 1,162.9918 | 0.11154 | -453.895562 | -453.887518 | -453.886574 | -453.929199 | 29.197 | -1,482.919229 | -1,491.202975 | -1,499.499899 | -1,380.641537 |
gdb_28866 | Cc1cncc(c1C)N | 2.26104 | 1.78487 | 1.01106 | 3.3242 | 87.02 | -0.2073 | -0.0079 | 0.1994 | 1,174.5559 | 0.160717 | -382.14302 | -382.134214 | -382.13327 | -382.176011 | 33.726 | -1,910.867816 | -1,922.228867 | -1,932.897775 | -1,781.954878 |
gdb_78175 | CC1NC(=O)C2C(O)C12 | 2.35535 | 1.65681 | 1.30713 | 3.7517 | 71.77 | -0.2421 | 0.0119 | 0.254 | 1,035.8023 | 0.149034 | -439.114412 | -439.106417 | -439.105473 | -439.146617 | 31.5 | -1,768.511125 | -1,779.491905 | -1,789.567817 | -1,645.586504 |
gdb_80925 | CC1C2CC1(O)C21CN1 | 2.76211 | 1.41592 | 1.27349 | 1.6721 | 79.9 | -0.2346 | 0.0747 | 0.3094 | 1,105.3159 | 0.170813 | -403.066723 | -403.058212 | -403.057268 | -403.099217 | 33.754 | -1,874.919081 | -1,887.353799 | -1,898.615703 | -1,739.060872 |
gdb_25835 | CC(=O)c1cncnc1 | 3.84568 | 1.24451 | 0.94575 | 2.3303 | 74.28 | -0.2612 | -0.0767 | 0.1845 | 1,169.7922 | 0.114099 | -416.879719 | -416.872075 | -416.871131 | -416.912422 | 27.736 | -1,609.653456 | -1,618.188834 | -1,626.485758 | -1,507.045695 |
gdb_63214 | CC1(C2(CC2)OC=N1)C | 2.19808 | 1.8175 | 1.40833 | 1.5222 | 78.7 | -0.2345 | 0.0254 | 0.2599 | 1,037.0494 | 0.170292 | -403.157241 | -403.148596 | -403.147652 | -403.190579 | 33.834 | -1,931.719941 | -1,944.070573 | -1,955.332477 | -1,796.39135 |
gdb_33932 | C#CC12CC1CC1CC21 | 3.10546 | 1.40599 | 1.22375 | 0.9179 | 85.42 | -0.2292 | 0.0488 | 0.278 | 1,088.9002 | 0.160122 | -348.703367 | -348.695681 | -348.694737 | -348.735092 | 31.729 | -1,932.532565 | -1,944.59768 | -1,955.266588 | -1,803.441413 |
gdb_39650 | C1OCC1C1C2CC1C2 | 4.35378 | 0.97208 | 0.94122 | 1.9305 | 82.8 | -0.242 | 0.0843 | 0.3263 | 1,329.6983 | 0.184626 | -387.00943 | -387.001626 | -387.000681 | -387.043125 | 29.971 | -1,987.571379 | -2,001.338927 | -2,013.193199 | -1,846.089435 |
gdb_111507 | COC1C2CN2CC1C | 1.99449 | 1.84918 | 1.12333 | 1.5052 | 81.58 | -0.2233 | 0.0747 | 0.298 | 1,169.5312 | 0.194876 | -404.319918 | -404.310963 | -404.310019 | -404.353412 | 34.266 | -2,033.458602 | -2,047.391812 | -2,059.839708 | -1,884.856941 |
gdb_64938 | OC1(CC1)C#CC1CO1 | 4.53003 | 0.68763 | 0.65064 | 0.5253 | 81.33 | -0.2415 | 0.0186 | 0.2602 | 1,724.3623 | 0.13369 | -421.748304 | -421.739167 | -421.738223 | -421.783938 | 33.005 | -1,687.721851 | -1,697.098091 | -1,706.581007 | -1,573.942547 |
gdb_21285 | Cc1[nH]nc(n1)OC | 6.99861 | 1.33355 | 1.13603 | 3.1055 | 63.8 | -0.227 | 0.0206 | 0.2477 | 1,032.6683 | 0.119843 | -396.010361 | -396.002437 | -396.001493 | -396.043517 | 27.362 | -1,446.533747 | -1,454.892167 | -1,463.189718 | -1,346.343777 |
gdb_28686 | c1cc([nH]c1CC#N)N | 3.50262 | 1.03142 | 0.84011 | 2.9911 | 77.39 | -0.192 | 0.027 | 0.219 | 1,325.5929 | 0.125933 | -396.977682 | -396.969031 | -396.968087 | -397.011902 | 31.506 | -1,658.855182 | -1,667.647211 | -1,676.537131 | -1,550.461787 |
gdb_76935 | CC1C(C=O)C1(O)C#C | 2.21895 | 1.22607 | 0.99382 | 2.6861 | 78.6 | -0.2414 | -0.0288 | 0.2126 | 1,251.752 | 0.131801 | -421.783571 | -421.773783 | -421.772839 | -421.818125 | 35.604 | -1,709.852211 | -1,718.819942 | -1,728.302858 | -1,595.395197 |
gdb_46902 | N=C1OCC2NC2CO1 | 3.49662 | 1.41151 | 1.08578 | 4.5111 | 69.97 | -0.2537 | 0.032 | 0.2857 | 1,080.2863 | 0.138384 | -455.112844 | -455.105349 | -455.104405 | -455.145259 | 28.782 | -1,618.923019 | -1,629.328374 | -1,638.81129 | -1,502.50755 |
gdb_114245 | OCC1CC2(CC2O)C1 | 2.87397 | 1.03606 | 0.89278 | 0.8544 | 79.25 | -0.231 | 0.0726 | 0.3036 | 1,372.3656 | 0.180746 | -424.184959 | -424.175102 | -424.174158 | -424.220447 | 36.256 | -1,961.041554 | -1,973.520198 | -1,985.375098 | -1,820.428709 |
gdb_105589 | OCC1(NCC1=O)C#C | 1.97773 | 1.50652 | 1.22041 | 2.6592 | 72.36 | -0.2465 | -0.0401 | 0.2063 | 1,103.0249 | 0.122032 | -437.830469 | -437.82136 | -437.820416 | -437.864734 | 33.031 | -1,590.676957 | -1,599.181586 | -1,608.071506 | -1,482.415966 |
gdb_9851 | COC(C)C1(C)CC1 | 2.99664 | 1.56932 | 1.24421 | 1.1668 | 78.69 | -0.2475 | 0.0842 | 0.3316 | 1,099.7807 | 0.198099 | -350.189488 | -350.179783 | -350.178839 | -350.223681 | 35.879 | -2,004.064826 | -2,017.527404 | -2,029.975927 | -1,858.651538 |
gdb_121353 | CCCC1COCC1C | 2.84461 | 0.906 | 0.73769 | 1.5631 | 88.53 | -0.2448 | 0.0761 | 0.3208 | 1,649.1827 | 0.229465 | -389.505615 | -389.495351 | -389.494407 | -389.542428 | 37.778 | -2,298.246692 | -2,314.024779 | -2,328.251663 | -2,131.979398 |
gdb_124593 | Cc1ncn(n1)C(C)C | 3.84369 | 1.05673 | 0.90265 | 2.9561 | 81.71 | -0.2457 | 0.019 | 0.2647 | 1,364.9368 | 0.171428 | -399.376381 | -399.367003 | -399.366059 | -399.411223 | 33.956 | -1,908.357153 | -1,920.247193 | -1,931.509098 | -1,773.612145 |
gdb_111957 | CCC1N=CN(C)C1=O | 3.26543 | 1.18482 | 0.92679 | 2.4595 | 78.25 | -0.2433 | -0.0143 | 0.229 | 1,299.9087 | 0.159563 | -419.26602 | -419.256759 | -419.255815 | -419.300499 | 32.951 | -1,851.375571 | -1,862.450477 | -1,873.119385 | -1,723.140342 |
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