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_41116 | C1OC23C=CC4C2N4C13 | 3.52274 | 2.02106 | 1.59477 | 0.8892 | 72.19 | -0.2383 | -0.0126 | 0.2257 | 835.3566 | 0.126048 | -400.658317 | -400.652289 | -400.651345 | -400.688249 | 25.751 | -1,619.32588 | -1,629.764492 | -1,638.654412 | -1,508.601917 |
gdb_3245 | C1CC1OC2CC2 | 8.23466 | 1.42416 | 1.3991 | 1.0107 | 65.17 | -0.24 | 0.096 | 0.336 | 923.0521 | 0.147725 | -309.674575 | -309.667457 | -309.666512 | -309.70608 | 26.543 | -1,585.485575 | -1,596.128127 | -1,605.611671 | -1,474.254584 |
gdb_103561 | CCC1(C)CC(=O)C1C | 2.21552 | 1.19687 | 1.10265 | 2.8987 | 85.85 | -0.234 | -0.0121 | 0.2219 | 1,306.4016 | 0.202974 | -388.314672 | -388.304269 | -388.303324 | -388.349714 | 38.925 | -2,178.770861 | -2,192.684618 | -2,205.724883 | -2,024.76321 |
gdb_16259 | O=C1CC2CC12C#C | 3.29243 | 1.99255 | 1.42331 | 3.2638 | 70.57 | -0.2435 | -0.0168 | 0.2267 | 863.9622 | 0.10583 | -345.362057 | -345.35492 | -345.353976 | -345.393316 | 27.206 | -1,486.214906 | -1,494.180505 | -1,501.885061 | -1,392.444354 |
gdb_71557 | OC12CC3C1CC23C=O | 2.47695 | 1.60427 | 1.49729 | 1.4939 | 74.31 | -0.2424 | -0.0323 | 0.21 | 975.6485 | 0.134881 | -421.759893 | -421.752069 | -421.751125 | -421.79233 | 30.095 | -1,694.994053 | -1,705.194212 | -1,714.677128 | -1,579.208602 |
gdb_45714 | N=C1NC=CC(=O)C1=O | 2.49641 | 1.85532 | 1.06432 | 7.615 | 71.68 | -0.2444 | -0.1122 | 0.1321 | 1,022.8415 | 0.090379 | -452.781598 | -452.774234 | -452.77329 | -452.81402 | 27.358 | -1,411.748413 | -1,418.68176 | -1,425.792692 | -1,322.079259 |
gdb_81245 | CN1C2CC11CCOC21 | 2.54004 | 1.88542 | 1.6214 | 1.3213 | 79.26 | -0.2022 | 0.0809 | 0.2832 | 950.0217 | 0.172046 | -403.046069 | -403.038481 | -403.037537 | -403.077835 | 30.624 | -1,861.95851 | -1,874.972419 | -1,886.234323 | -1,725.643475 |
gdb_99774 | CC(O)C(CO)C1CN1 | 1.82527 | 1.45515 | 1.02657 | 1.2443 | 77.26 | -0.2472 | 0.0584 | 0.3056 | 1,278.0402 | 0.194066 | -441.444178 | -441.434068 | -441.433124 | -441.479347 | 37.733 | -1,974.757018 | -1,987.964827 | -2,000.412723 | -1,826.95041 |
gdb_68666 | OC12CC(CC=C1)C2=O | 2.42984 | 1.84283 | 1.45903 | 2.295 | 72.87 | -0.2277 | -0.0149 | 0.2129 | 953.6373 | 0.136395 | -421.837673 | -421.830065 | -421.829121 | -421.869401 | 30.087 | -1,743.801703 | -1,754.137404 | -1,763.62032 | -1,627.571348 |
gdb_45906 | C1CC=CNC(=O)C=C1 | 2.67835 | 1.50987 | 1.07684 | 3.5419 | 81.44 | -0.2241 | -0.0262 | 0.198 | 1,125.3117 | 0.150321 | -401.984379 | -401.976504 | -401.97556 | -402.016813 | 30.462 | -1,823.5901 | -1,834.646808 | -1,844.72272 | -1,701.065202 |
gdb_24945 | c1[nH]c2c(n1)CC(=O)N2 | 4.99754 | 1.30771 | 1.04386 | 4.7735 | 68.77 | -0.1976 | 0.0046 | 0.2022 | 1,047.7743 | 0.103901 | -432.927925 | -432.920979 | -432.920035 | -432.959306 | 26.659 | -1,491.298984 | -1,499.383182 | -1,507.08711 | -1,394.239029 |
gdb_44122 | O=C1CC2C(C1)C2C#C | 2.35747 | 1.65505 | 1.32428 | 2.8906 | 77.05 | -0.2405 | -0.0164 | 0.2241 | 1,018.3226 | 0.135446 | -384.679224 | -384.671298 | -384.670354 | -384.711896 | 30.815 | -1,781.049382 | -1,791.186162 | -1,800.669078 | -1,665.66742 |
gdb_92446 | CC1CC2CCC1C2O | 2.15666 | 1.68754 | 1.38973 | 1.5183 | 83.11 | -0.2475 | 0.0635 | 0.311 | 1,093.0634 | 0.208789 | -388.314832 | -388.30647 | -388.305526 | -388.347198 | 34.096 | -2,178.871263 | -2,194.065766 | -2,207.106658 | -2,023.184397 |
gdb_16217 | O=C1NCCC11CN1 | 3.14043 | 2.30393 | 1.51112 | 3.5717 | 65.36 | -0.2465 | 0.022 | 0.2686 | 836.0514 | 0.133621 | -379.945866 | -379.93892 | -379.937975 | -379.977047 | 26.342 | -1,554.666725 | -1,564.528029 | -1,573.417949 | -1,446.860051 |
gdb_17510 | N#CC12CC3C(C1)N23 | 4.86626 | 1.845 | 1.66715 | 4.6858 | 65.6 | -0.2694 | -0.0061 | 0.2634 | 778.3852 | 0.1093 | -341.53753 | -341.531514 | -341.53057 | -341.567533 | 23.527 | -1,435.450683 | -1,444.119092 | -1,451.823648 | -1,340.531789 |
gdb_58278 | CC(C)C(O)CC(C)=O | 3.00145 | 0.82198 | 0.80144 | 3.4984 | 82.91 | -0.2377 | -0.0079 | 0.2298 | 1,603.94 | 0.201889 | -425.455496 | -425.444088 | -425.443143 | -425.492802 | 40.945 | -2,130.463336 | -2,143.745819 | -2,156.786084 | -1,977.620341 |
gdb_3493 | C1C2C3OC1OC23 | 4.13968 | 3.94818 | 3.8817 | 1.7735 | 50.63 | -0.2414 | 0.0927 | 0.3341 | 483.0398 | 0.104828 | -344.437158 | -344.432761 | -344.431817 | -344.465055 | 18.385 | -1,300.513658 | -1,309.308824 | -1,316.421011 | -1,213.504515 |
gdb_62593 | CC1(C)C2C3C2C2C3C12 | 2.93782 | 1.7074 | 1.65518 | 0.0839 | 83.37 | -0.2154 | 0.0893 | 0.3047 | 964.0374 | 0.183334 | -349.918409 | -349.910849 | -349.909905 | -349.949659 | 31.967 | -2,067.130735 | -2,081.052022 | -2,092.906922 | -1,924.370555 |
gdb_12109 | CC1(CN2CC2)CO1 | 4.19562 | 1.2751 | 1.18446 | 1.8452 | 71.66 | -0.2391 | 0.0786 | 0.3178 | 1,091.0039 | 0.164113 | -365.009675 | -365.001258 | -365.000313 | -365.042908 | 31.027 | -1,742.968998 | -1,754.573522 | -1,765.24243 | -1,616.701637 |
gdb_15358 | OCC1NC1CC#N | 6.20519 | 0.91279 | 0.87869 | 3.0367 | 65.68 | -0.2668 | 0.0303 | 0.2971 | 1,275.7954 | 0.130866 | -379.900729 | -379.89237 | -379.891426 | -379.93457 | 29.389 | -1,526.342851 | -1,535.317485 | -1,544.208033 | -1,420.205352 |
gdb_96629 | CN=C(C(=O)NC=O)N | 3.63543 | 0.95021 | 0.75705 | 5.1718 | 72.17 | -0.2527 | -0.0562 | 0.1965 | 1,438.6368 | 0.122916 | -471.264432 | -471.254638 | -471.253694 | -471.299666 | 33.609 | -1,565.441682 | -1,573.515213 | -1,582.405133 | -1,457.172534 |
gdb_62176 | CC(CCCC#C)C#C | 4.88768 | 0.57012 | 0.52635 | 0.2195 | 91.68 | -0.2574 | 0.051 | 0.3085 | 2,058.6156 | 0.178783 | -349.895839 | -349.884894 | -349.88395 | -349.932596 | 39.533 | -2,052.967857 | -2,064.765026 | -2,076.619926 | -1,913.663369 |
gdb_67193 | OC12C3OC1C(=O)OC23 | 3.09895 | 1.58745 | 1.51909 | 4.077 | 57.01 | -0.2589 | -0.0194 | 0.2394 | 883.3903 | 0.089229 | -493.665687 | -493.659137 | -493.658192 | -493.696558 | 25.697 | -1,363.212474 | -1,370.656614 | -1,377.766918 | -1,272.674221 |
gdb_100272 | CCC(N)(C[NH3+])C([O-])=O | 2.14903 | 1.42187 | 1.05923 | 5.5473 | 74.73 | -0.2464 | 0.0258 | 0.2722 | 1,229.5616 | 0.182653 | -457.576037 | -457.565934 | -457.56499 | -457.611225 | 37.754 | -1,908.895556 | -1,921.218577 | -1,933.073477 | -1,767.478245 |
gdb_52132 | O=CCOC1=NCCN1 | 6.34841 | 0.73197 | 0.66675 | 3.7238 | 71.31 | -0.2255 | -0.0333 | 0.1922 | 1,617.3086 | 0.135876 | -455.160851 | -455.151979 | -455.151035 | -455.196675 | 30.5 | -1,649.047844 | -1,658.589118 | -1,668.072034 | -1,534.771552 |
gdb_103736 | CCC1(C)OC1(C)C=O | 2.65754 | 1.22771 | 0.97772 | 3.4484 | 80.4 | -0.2507 | -0.0359 | 0.2148 | 1,297.3761 | 0.177991 | -424.229277 | -424.218602 | -424.217658 | -424.264978 | 38.344 | -1,988.851497 | -2,000.816839 | -2,012.671739 | -1,848.372313 |
gdb_116902 | CC1(CC1)C#CCCO | 4.31029 | 0.57909 | 0.53735 | 1.5114 | 89.9 | -0.2268 | 0.0575 | 0.2842 | 2,092.2847 | 0.180413 | -387.051514 | -387.040844 | -387.0399 | -387.088828 | 37.936 | -2,013.979468 | -2,025.948575 | -2,037.803475 | -1,874.768479 |
gdb_128822 | COCC1=NOC(=N)O1 | 3.94289 | 1.00077 | 0.93199 | 2.4487 | 65.06 | -0.2584 | -0.0239 | 0.2345 | 1,270.4906 | 0.111509 | -491.052698 | -491.044308 | -491.043364 | -491.087077 | 29.227 | -1,444.84763 | -1,452.913631 | -1,461.210555 | -1,342.779526 |
gdb_74888 | CC1=CC2CC2OC1=O | 2.87049 | 1.62218 | 1.1367 | 4.4458 | 75.8 | -0.2516 | -0.0412 | 0.2104 | 1,069.8465 | 0.13654 | -421.863106 | -421.855342 | -421.854398 | -421.895373 | 29.86 | -1,759.761139 | -1,769.998949 | -1,779.481865 | -1,643.869012 |
gdb_128719 | COc1cc(on1)CO | 5.21744 | 0.87841 | 0.76465 | 1.2517 | 68.69 | -0.2488 | -0.0034 | 0.2454 | 1,441.7425 | 0.123632 | -475.003462 | -474.99473 | -474.993786 | -475.037561 | 30.858 | -1,562.555768 | -1,571.296341 | -1,580.186261 | -1,453.934588 |
gdb_113356 | CCC1CC1(OC)C=O | 2.14602 | 1.18215 | 0.87928 | 2.4669 | 81.28 | -0.2427 | -0.0252 | 0.2175 | 1,415.9727 | 0.179095 | -424.219021 | -424.208613 | -424.207669 | -424.254741 | 37.102 | -1,982.415765 | -1,994.548652 | -2,006.403552 | -1,841.948503 |
gdb_94861 | CC1CCC23CC(O2)C13 | 2.75551 | 1.76251 | 1.36582 | 1.715 | 82.09 | -0.2301 | 0.0789 | 0.309 | 1,027.5756 | 0.184096 | -387.024214 | -387.016656 | -387.015712 | -387.055782 | 31.363 | -1,996.848472 | -2,010.770387 | -2,022.625287 | -1,854.031816 |
gdb_80388 | CC1C2CC(C)(O)C12C | 2.12155 | 1.57877 | 1.3412 | 1.3771 | 86 | -0.242 | 0.0724 | 0.3145 | 1,146.6151 | 0.203637 | -388.27412 | -388.264168 | -388.263223 | -388.307749 | 38.94 | -2,153.324116 | -2,167.52088 | -2,180.561145 | -1,998.429795 |
gdb_92104 | CC12CN3CC(O)C1C23 | 2.69439 | 1.67846 | 1.40128 | 1.218 | 78.09 | -0.2096 | 0.0736 | 0.2831 | 1,018.5703 | 0.172458 | -403.10701 | -403.099193 | -403.098249 | -403.138779 | 31.678 | -1,900.199536 | -1,913.069746 | -1,924.33165 | -1,763.886383 |
gdb_105445 | CCC1(CC=CC1)C=O | 2.1993 | 1.43778 | 1.13417 | 2.4814 | 82.92 | -0.2438 | -0.0219 | 0.2219 | 1,198.7379 | 0.181736 | -387.116682 | -387.107425 | -387.106481 | -387.151267 | 34.501 | -2,054.872974 | -2,067.728751 | -2,079.583651 | -1,913.949513 |
gdb_21812 | c1cnn(n1)CC=O | 6.83382 | 1.22084 | 1.12737 | 2.1963 | 60.57 | -0.261 | -0.0425 | 0.2184 | 1,001.6166 | 0.096212 | -394.78658 | -394.779486 | -394.778541 | -394.820695 | 23.658 | -1,306.451775 | -1,313.553922 | -1,320.664854 | -1,220.234549 |
gdb_3334 | C1C2COC=NC12 | 4.41232 | 3.45219 | 2.33774 | 2.1283 | 57.21 | -0.2332 | 0.0193 | 0.2525 | 587.3824 | 0.116209 | -324.571081 | -324.565527 | -324.564583 | -324.600322 | 21.259 | -1,372.280607 | -1,381.238298 | -1,388.943481 | -1,279.377272 |
gdb_64354 | CC1(C)CCCC1(C)O | 1.77204 | 1.76982 | 1.41612 | 1.3265 | 86.96 | -0.2555 | 0.0651 | 0.3206 | 1,151.5225 | 0.228045 | -389.516478 | -389.506236 | -389.505291 | -389.550517 | 40.57 | -2,305.063323 | -2,320.855214 | -2,335.081471 | -2,137.055318 |
gdb_17342 | OC12CC1CC1OC21 | 3.51829 | 2.16952 | 1.82841 | 0.5795 | 62.81 | -0.2495 | 0.0775 | 0.327 | 771.4436 | 0.131219 | -383.708548 | -383.702061 | -383.701116 | -383.738679 | 26.496 | -1,566.622654 | -1,576.772612 | -1,585.662532 | -1,458.517286 |
gdb_13850 | [O-]C(=O)C1CNC=[NH+]1 | 4.02779 | 1.79482 | 1.39849 | 5.4163 | 58.15 | -0.2366 | 0.0022 | 0.2388 | 851.0079 | 0.10957 | -415.906784 | -415.89992 | -415.898976 | -415.938378 | 24.986 | -1,393.809186 | -1,401.944212 | -1,409.648768 | -1,299.376611 |
gdb_70376 | CC1(OC2CC12O)C#C | 2.45809 | 1.57073 | 1.341 | 2.3366 | 74.23 | -0.2371 | 0.0279 | 0.265 | 1,032.9788 | 0.132193 | -421.739103 | -421.730181 | -421.729237 | -421.772019 | 34.387 | -1,681.948141 | -1,691.459295 | -1,700.942211 | -1,566.463267 |
gdb_132509 | Cc1ccc(c(n1)C)F | 3.01972 | 1.34842 | 0.94301 | 1.2838 | 79.63 | -0.2387 | -0.0228 | 0.2158 | 1,208.9506 | 0.135044 | -426.051132 | -426.042536 | -426.041592 | -426.085003 | 31.292 | -1,768.918378 | -1,778.6341 | -1,788.117016 | -1,654.067916 |
gdb_113436 | CCC1CC11CC(C)O1 | 3.75572 | 0.86091 | 0.80401 | 1.5333 | 87.28 | -0.2192 | 0.0877 | 0.307 | 1,576.4447 | 0.20401 | -388.27166 | -388.261762 | -388.260818 | -388.306896 | 37.093 | -2,151.780444 | -2,166.011093 | -2,179.051985 | -1,997.89453 |
gdb_118057 | CCC(O)C(O)CCO | 3.5892 | 0.6878 | 0.60555 | 1.3644 | 78.9 | -0.251 | 0.0663 | 0.3174 | 1,882.162 | 0.202394 | -462.556036 | -462.544329 | -462.543384 | -462.593394 | 41.662 | -2,056.877238 | -2,069.971468 | -2,083.011733 | -1,903.81085 |
gdb_78418 | OC1C2C1N1CC(=O)C21 | 3.29364 | 1.33699 | 1.2045 | 2.4862 | 68.22 | -0.2334 | -0.0347 | 0.1987 | 1,043.7813 | 0.123737 | -437.80958 | -437.802231 | -437.801286 | -437.841346 | 28.879 | -1,577.568921 | -1,587.177966 | -1,596.067259 | -1,467.739786 |
gdb_25534 | N=COC1=CNC(=O)N1 | 6.31587 | 0.85325 | 0.76915 | 3.8494 | 67.87 | -0.2018 | -0.0029 | 0.1989 | 1,381.3673 | 0.101399 | -470.04774 | -470.039484 | -470.03854 | -470.081392 | 29.519 | -1,429.808122 | -1,437.069656 | -1,444.773584 | -1,333.917217 |
gdb_39930 | C1OC11C=CC2OCC12 | 3.32303 | 1.52928 | 1.227 | 0.8981 | 73.25 | -0.2482 | -0.008 | 0.2402 | 1,012.99 | 0.13709 | -421.790555 | -421.783513 | -421.782569 | -421.822138 | 27.719 | -1,714.234734 | -1,724.925605 | -1,734.408521 | -1,597.91339 |
gdb_43178 | O=C1C2COC1COC2 | 2.26163 | 1.86388 | 1.76597 | 1.5027 | 67.34 | -0.2375 | -0.0268 | 0.2107 | 899.8255 | 0.138364 | -458.975061 | -458.968111 | -458.967167 | -459.006331 | 27.354 | -1,693.338057 | -1,704.086031 | -1,713.568947 | -1,576.564279 |
gdb_48730 | O=CC12NC1C1CC2O1 | 3.15129 | 1.62821 | 1.34568 | 3.3356 | 69.63 | -0.2513 | -0.0337 | 0.2176 | 952.1747 | 0.125369 | -437.822811 | -437.816058 | -437.815114 | -437.85403 | 26.924 | -1,585.871493 | -1,595.854533 | -1,604.744453 | -1,475.69911 |
gdb_86149 | CC1NC(C)C(=O)C1O | 2.12083 | 1.6569 | 1.17588 | 2.3725 | 74.34 | -0.2306 | -0.0322 | 0.1984 | 1,128.4016 | 0.170264 | -440.306674 | -440.29731 | -440.296366 | -440.340567 | 35.344 | -1,888.81464 | -1,900.713466 | -1,911.97537 | -1,753.578293 |
gdb_107172 | CCC12CC1C1C(C)C21 | 3.25344 | 1.1641 | 1.0716 | 0.2621 | 89.26 | -0.1999 | 0.0815 | 0.2814 | 1,285.074 | 0.205221 | -351.083107 | -351.073855 | -351.072911 | -351.117002 | 36.106 | -2,170.137593 | -2,184.77424 | -2,197.815132 | -2,015.666212 |
gdb_112690 | OCC1CC(O)C(=N)O1 | 2.45796 | 1.32066 | 1.10589 | 1.3257 | 69.04 | -0.2626 | 0.0076 | 0.2702 | 1,157.981 | 0.148391 | -476.235622 | -476.226923 | -476.225979 | -476.26929 | 32.509 | -1,707.895638 | -1,718.434024 | -1,728.509936 | -1,585.633039 |
gdb_85371 | CC1OC(=O)C=CC=C1 | 2.36321 | 1.71186 | 1.22686 | 4.696 | 77.99 | -0.2478 | -0.071 | 0.1767 | 1,047.8389 | 0.136821 | -421.866478 | -421.858543 | -421.857599 | -421.899015 | 30.226 | -1,761.8771 | -1,772.007605 | -1,781.490521 | -1,646.1544 |
gdb_53657 | CC#CCCN(C)C=O | 5.42512 | 0.53327 | 0.50775 | 3.9794 | 87.36 | -0.2395 | 0.0279 | 0.2674 | 2,167.9539 | 0.168464 | -403.153329 | -403.142171 | -403.141226 | -403.192643 | 37.052 | -1,929.265125 | -1,940.038827 | -1,951.300104 | -1,797.686528 |
gdb_107208 | COC12CC1C1CC1C2 | 3.77084 | 1.24551 | 1.11619 | 0.8533 | 81.37 | -0.2405 | 0.0838 | 0.3243 | 1,174.0495 | 0.18333 | -387.05837 | -387.050203 | -387.049259 | -387.090795 | 32.686 | -2,018.28167 | -2,031.821431 | -2,043.676331 | -1,876.002789 |
gdb_19422 | C1OC11C=CC2CC12 | 4.18043 | 2.0034 | 1.62785 | 1.9209 | 70.18 | -0.2375 | 0.0028 | 0.2402 | 810.4823 | 0.131718 | -346.577786 | -346.571504 | -346.57056 | -346.607913 | 25.512 | -1,621.244175 | -1,631.5234 | -1,640.413948 | -1,513.392321 |
gdb_79081 | CC12C=CC3C1C(O)C23 | 3.03404 | 1.76038 | 1.29701 | 1.3587 | 79.54 | -0.2163 | 0.0087 | 0.225 | 997.0306 | 0.15951 | -385.831402 | -385.823815 | -385.822871 | -385.862723 | 31.432 | -1,876.199827 | -1,888.326438 | -1,898.995346 | -1,746.599138 |
gdb_123025 | CCOCCC1CC1C | 4.73878 | 0.5369 | 0.5095 | 0.8444 | 91.56 | -0.2473 | 0.0917 | 0.339 | 2,287.9468 | 0.226973 | -389.478802 | -389.467582 | -389.466638 | -389.516579 | 39.814 | -2,281.421294 | -2,296.599481 | -2,310.826365 | -2,115.758918 |
gdb_1245 | CC(O)CCC#N | 7.00683 | 1.14697 | 1.04479 | 4.0705 | 61.71 | -0.284 | 0.0397 | 0.3237 | 1,088.6368 | 0.135535 | -325.799404 | -325.791167 | -325.790223 | -325.832138 | 28.936 | -1,515.212724 | -1,524.263914 | -1,533.155089 | -1,411.130317 |
gdb_74696 | CC1=CC2OC(C1)C2=O | 3.01667 | 1.35125 | 1.33678 | 2.6376 | 74.47 | -0.2337 | -0.0191 | 0.2147 | 1,052.2383 | 0.13602 | -421.830524 | -421.82292 | -421.821976 | -421.862513 | 29.515 | -1,739.315641 | -1,749.653852 | -1,759.136768 | -1,623.249066 |
gdb_35432 | N#CC1CC2CC(C2)O1 | 3.27465 | 1.39661 | 1.33722 | 4.1885 | 74.66 | -0.2675 | 0.0208 | 0.2883 | 1,020.9191 | 0.150316 | -401.94553 | -401.938285 | -401.93734 | -401.977204 | 28.803 | -1,799.212003 | -1,810.664042 | -1,820.739326 | -1,676.210198 |
gdb_26227 | CC(C)c1ncc(o1)N | 3.73734 | 1.06741 | 0.88641 | 2.5608 | 79.63 | -0.1956 | 0.0256 | 0.2212 | 1,347.8353 | 0.159334 | -419.25155 | -419.242188 | -419.241244 | -419.286109 | 34.37 | -1,842.295515 | -1,853.307043 | -1,863.975951 | -1,714.110487 |
gdb_27360 | CC1=NC(=N)C=C(N)O1 | 2.02542 | 1.87126 | 0.97939 | 5.2352 | 78.38 | -0.2077 | -0.0153 | 0.1924 | 1,161.3654 | 0.125272 | -434.114538 | -434.106209 | -434.105265 | -434.14738 | 31.352 | -1,608.057701 | -1,617.05116 | -1,625.94108 | -1,498.543575 |
gdb_56150 | CC(C)([NH3+])CCC([O-])=O | 3.09402 | 0.91426 | 0.84976 | 6.952 | 78.95 | -0.2357 | 0.0349 | 0.2706 | 1,464.2346 | 0.193143 | -441.534016 | -441.523825 | -441.52288 | -441.569451 | 38.348 | -2,031.131171 | -2,044.288153 | -2,056.735421 | -1,883.491481 |
gdb_85691 | CC1NC(C#N)C11CO1 | 2.37659 | 1.42421 | 1.08306 | 3.9116 | 73.09 | -0.2617 | 0.009 | 0.2706 | 1,147.812 | 0.135303 | -417.973135 | -417.96457 | -417.963626 | -418.006594 | 31.585 | -1,667.930217 | -1,677.664764 | -1,687.14768 | -1,552.425891 |
gdb_123127 | [NH3+]CCCOCC([O-])=O | 2.04878 | 1.47065 | 1.0567 | 3.5471 | 71.53 | -0.2412 | 0.0044 | 0.2457 | 1,205.089 | 0.171098 | -477.431414 | -477.421921 | -477.420977 | -477.465855 | 34.886 | -1,830.41426 | -1,842.23151 | -1,853.493414 | -1,695.265764 |
gdb_56131 | C(C(=O)N)NC(=N)C=O | 4.10018 | 0.82678 | 0.75945 | 1.8787 | 70.29 | -0.2371 | -0.0842 | 0.1528 | 1,449.8501 | 0.12383 | -471.247782 | -471.238402 | -471.237458 | -471.282913 | 33.194 | -1,554.993657 | -1,563.326977 | -1,572.216897 | -1,446.659876 |
gdb_104086 | CC1C=CCC1(O)CO | 2.41467 | 1.42281 | 1.1465 | 2.2371 | 79.1 | -0.2354 | 0.0276 | 0.2631 | 1,168.7709 | 0.181847 | -424.235443 | -424.226021 | -424.225077 | -424.269219 | 36.341 | -1,992.720718 | -2,005.472328 | -2,017.327228 | -1,851.033578 |
gdb_27775 | Cc1cc([nH]c(=O)c1)O | 1.95297 | 1.77185 | 0.93437 | 3.5387 | 77.17 | -0.2034 | -0.0207 | 0.1828 | 1,195.6819 | 0.124469 | -437.967953 | -437.959471 | -437.958526 | -438.001103 | 31.511 | -1,676.949404 | -1,685.847482 | -1,694.736774 | -1,567.988741 |
gdb_5582 | CNc1cc[nH]c1O | 3.28712 | 1.85297 | 1.26271 | 0.3097 | 67.39 | -0.1765 | 0.0628 | 0.2393 | 952.9441 | 0.131982 | -379.939492 | -379.931645 | -379.930701 | -379.971645 | 29.403 | -1,550.666983 | -1,559.962901 | -1,568.853449 | -1,443.470248 |
gdb_77591 | CC1C2(O)CC2C11CC1 | 2.59532 | 1.41678 | 1.19713 | 1.1771 | 82.88 | -0.2378 | 0.0781 | 0.316 | 1,148.498 | 0.181307 | -387.04519 | -387.036252 | -387.035308 | -387.078142 | 35.381 | -2,010.011101 | -2,023.067053 | -2,034.921953 | -1,868.062918 |
gdb_95704 | CC1CNCC(=O)OC1 | 2.97851 | 1.23972 | 0.94647 | 4.1525 | 75.63 | -0.2266 | 0.0091 | 0.2357 | 1,260.6324 | 0.172619 | -440.315215 | -440.306553 | -440.305609 | -440.348562 | 33.009 | -1,894.174195 | -1,906.513532 | -1,917.775436 | -1,758.595228 |
gdb_74153 | CC1=CC(=O)NC12CC2 | 2.75171 | 1.47343 | 1.04583 | 4.889 | 81.34 | -0.2291 | -0.0212 | 0.2078 | 1,149.6447 | 0.147525 | -401.99247 | -401.983891 | -401.982947 | -402.025958 | 32.421 | -1,828.667275 | -1,839.282217 | -1,849.358129 | -1,706.803772 |
gdb_68595 | CC12CC(OC1)C2(C)O | 2.05192 | 1.88361 | 1.56802 | 1.0722 | 77.56 | -0.2272 | 0.065 | 0.2922 | 1,012.1904 | 0.181842 | -424.209551 | -424.200799 | -424.199854 | -424.241913 | 35.178 | -1,976.473255 | -1,989.645296 | -2,001.499569 | -1,833.898818 |
gdb_81969 | CC1C2OC2C(C)C1C | 2.41242 | 1.57629 | 1.20441 | 1.8023 | 84.1 | -0.25 | 0.0804 | 0.3304 | 1,159.7645 | 0.205868 | -388.295458 | -388.2863 | -388.285356 | -388.328627 | 36.067 | -2,166.713903 | -2,181.408909 | -2,194.449801 | -2,011.530928 |
gdb_41849 | C1CC2CC=CC(C1)C2 | 2.20228 | 1.9239 | 1.53915 | 0.1868 | 88.81 | -0.234 | 0.0316 | 0.2656 | 1,024.0948 | 0.211054 | -351.19703 | -351.189728 | -351.188784 | -351.228183 | 31.326 | -2,241.6253 | -2,257.48559 | -2,270.526482 | -2,085.43329 |
gdb_126482 | CCc1c(=O)ccon1 | 2.60303 | 1.51886 | 0.97049 | 1.7883 | 74.27 | -0.2475 | -0.0609 | 0.1866 | 1,172.1225 | 0.1238 | -437.890029 | -437.881903 | -437.880959 | -437.923298 | 29.89 | -1,628.051393 | -1,637.172864 | -1,646.062784 | -1,519.165404 |
gdb_76205 | CC1(CC(C1O)(C)C)C | 2.1596 | 1.33271 | 1.19208 | 1.4001 | 88.26 | -0.2443 | 0.0636 | 0.3079 | 1,268.963 | 0.226097 | -389.496989 | -389.486111 | -389.485167 | -389.531569 | 42.168 | -2,292.8338 | -2,308.226596 | -2,322.45348 | -2,125.165278 |
gdb_132466 | OC1=CC=C(F)OC1=N | 3.30155 | 1.38838 | 0.97737 | 1.2467 | 67.32 | -0.2061 | -0.0404 | 0.1657 | 1,076.6559 | 0.089436 | -497.885956 | -497.878919 | -497.877975 | -497.917455 | 27.313 | -1,392.602486 | -1,399.741028 | -1,406.85196 | -1,302.493448 |
gdb_82030 | CC1C2CN2C1(C)C=O | 2.24007 | 1.49588 | 1.35194 | 2.7652 | 78.55 | -0.242 | -0.0238 | 0.2182 | 1,095.9497 | 0.169013 | -403.115192 | -403.105996 | -403.105052 | -403.148915 | 34.518 | -1,905.333815 | -1,917.338689 | -1,928.600593 | -1,770.246815 |
gdb_130652 | c1c2n(nn1)CC(=O)N2 | 5.2457 | 1.33382 | 1.07063 | 2.8285 | 65.33 | -0.2434 | -0.0313 | 0.2121 | 1,010.1813 | 0.092335 | -448.953024 | -448.946526 | -448.945582 | -448.984107 | 24.596 | -1,358.444661 | -1,365.920803 | -1,373.031735 | -1,267.575083 |
gdb_108272 | OCC12CCC=C1CO2 | 2.5419 | 1.62227 | 1.19201 | 2.3509 | 77.18 | -0.2375 | -0.0014 | 0.2361 | 1,078.9768 | 0.160128 | -422.98942 | -422.981391 | -422.980446 | -423.021936 | 31.342 | -1,838.681691 | -1,850.530316 | -1,861.198597 | -1,709.574852 |
gdb_59063 | CC(O)C1N(C)C1(C)C | 2.11924 | 1.23916 | 1.01785 | 0.3626 | 86.33 | -0.2142 | 0.072 | 0.2862 | 1,358.489 | 0.213622 | -405.523056 | -405.511604 | -405.51066 | -405.559241 | 42.048 | -2,160.586906 | -2,174.730331 | -2,188.364219 | -2,000.302909 |
gdb_97197 | CN=C1CC(C)CCO1 | 3.23107 | 1.07874 | 0.85207 | 2.6563 | 86.53 | -0.2385 | 0.0271 | 0.2656 | 1,426.3266 | 0.194692 | -404.375831 | -404.366368 | -404.365423 | -404.410233 | 35.266 | -2,068.544513 | -2,082.158948 | -2,094.606217 | -1,920.51263 |
gdb_126640 | CCCn1c(=O)onn1 | 3.43084 | 1.04525 | 0.85226 | 3.8706 | 67.14 | -0.2788 | -0.05 | 0.2288 | 1,337.8684 | 0.123545 | -471.193724 | -471.185164 | -471.18422 | -471.228465 | 29.813 | -1,521.071776 | -1,529.919653 | -1,538.809573 | -1,412.493266 |
gdb_124684 | CC(CO)C1=CC=NN1 | 3.82931 | 0.92221 | 0.88321 | 2.4568 | 77.51 | -0.2334 | 0.0251 | 0.2584 | 1,373.9139 | 0.1605 | -419.226551 | -419.217388 | -419.216443 | -419.261357 | 33.26 | -1,826.608418 | -1,837.74482 | -1,848.413101 | -1,698.578384 |
gdb_129557 | NC(C#N)C1=CN=NN1 | 3.44312 | 1.15459 | 0.95922 | 4.5754 | 67.49 | -0.2698 | -0.0299 | 0.24 | 1,167.5765 | 0.103082 | -429.038441 | -429.030407 | -429.029463 | -429.07208 | 28.42 | -1,399.773659 | -1,407.1745 | -1,414.878428 | -1,303.770429 |
gdb_59166 | CC(C)C1C2CC(C)C12 | 2.3565 | 1.25175 | 1.04401 | 0.2701 | 92.61 | -0.2447 | 0.0813 | 0.326 | 1,338.8501 | 0.228524 | -352.335703 | -352.325738 | -352.324794 | -352.370165 | 38.543 | -2,328.301236 | -2,344.267575 | -2,358.494459 | -2,160.814691 |
gdb_76587 | CC1C(O)C1C#CC#C | 3.35178 | 0.81064 | 0.77601 | 1.1318 | 93.65 | -0.2302 | -0.0161 | 0.2141 | 1,526.0771 | 0.132716 | -384.62258 | -384.612656 | -384.611712 | -384.65781 | 35.699 | -1,745.504762 | -1,754.38778 | -1,763.870696 | -1,631.727968 |
gdb_76578 | CC1N(C)C11CCOC1 | 2.80384 | 1.18062 | 1.1315 | 2.4017 | 82.46 | -0.2182 | 0.0811 | 0.2993 | 1,241.6475 | 0.194088 | -404.322371 | -404.313034 | -404.312089 | -404.356475 | 35.042 | -2,034.997882 | -2,048.691383 | -2,061.138652 | -1,886.779001 |
gdb_29021 | c1cc(c(nc1)O)C=O | 3.30883 | 1.53661 | 1.04931 | 4.0617 | 74.79 | -0.2511 | -0.0809 | 0.1703 | 1,047.4664 | 0.103358 | -436.775147 | -436.768409 | -436.767465 | -436.806317 | 25.939 | -1,556.304524 | -1,564.519872 | -1,572.2238 | -1,459.472355 |
gdb_74710 | CC1=CC2CC(CC1)O2 | 2.88485 | 1.4779 | 1.17964 | 1.9168 | 83.8 | -0.2274 | 0.0104 | 0.2379 | 1,132.4794 | 0.184507 | -387.088555 | -387.080599 | -387.079655 | -387.120665 | 31.991 | -2,037.223029 | -2,050.895195 | -2,062.750095 | -1,894.746483 |
gdb_63831 | CC1(C)CC2CC(=O)C12 | 2.58211 | 1.48015 | 1.19506 | 2.8029 | 82.55 | -0.2354 | -0.0197 | 0.2157 | 1,135.421 | 0.181116 | -387.093787 | -387.084904 | -387.08396 | -387.127322 | 34.604 | -2,040.506156 | -2,053.596621 | -2,065.451521 | -1,898.92381 |
gdb_42169 | C#CC(C#C)C(=O)C#N | 2.37904 | 1.36602 | 0.93748 | 3.0623 | 71.75 | -0.2857 | -0.0988 | 0.1869 | 1,170.7037 | 0.073041 | -398.279767 | -398.270537 | -398.269593 | -398.314643 | 31.825 | -1,382.467588 | -1,387.342705 | -1,393.860641 | -1,301.587953 |
gdb_65821 | CC1(CC(=O)CO1)C#N | 2.59808 | 1.33061 | 1.19806 | 3.4341 | 68.86 | -0.2631 | -0.0426 | 0.2205 | 1,094.0761 | 0.122741 | -437.921284 | -437.912812 | -437.911868 | -437.954581 | 31.204 | -1,647.664186 | -1,656.568539 | -1,665.458459 | -1,538.795768 |
gdb_26401 | CN(C)Cc1[nH]ccn1 | 4.22584 | 0.94073 | 0.90741 | 3.286 | 82.29 | -0.2131 | 0.0343 | 0.2475 | 1,382.0905 | 0.172555 | -399.35646 | -399.347535 | -399.346591 | -399.390484 | 33.147 | -1,895.856546 | -1,908.030848 | -1,919.292752 | -1,760.598236 |
gdb_78265 | CC1C2C1C1(O)C(C)C21 | 2.45948 | 1.39435 | 1.10942 | 1.263 | 82.64 | -0.203 | 0.0787 | 0.2817 | 1,208.6974 | 0.180756 | -387.009959 | -387.000733 | -386.999789 | -387.04325 | 35.97 | -1,987.903331 | -2,000.778561 | -2,012.633461 | -1,846.167874 |
gdb_103889 | OCC1(O)CC1CC#N | 3.04877 | 0.91905 | 0.79834 | 4.7278 | 72.85 | -0.2717 | 0.0323 | 0.304 | 1,425.708 | 0.146009 | -439.076546 | -439.066976 | -439.066032 | -439.111591 | 34.873 | -1,744.749869 | -1,754.742322 | -1,764.818234 | -1,623.607374 |
gdb_90644 | CC1OC2C1C2(O)C#N | 3.98492 | 1.11496 | 1.02645 | 4.5179 | 70.42 | -0.2608 | 0.0019 | 0.2627 | 1,175.2369 | 0.12273 | -437.848382 | -437.840037 | -437.839093 | -437.881108 | 31.359 | -1,601.917525 | -1,610.901572 | -1,619.791492 | -1,492.690799 |
gdb_108252 | CCC12CCC1(C)CO2 | 2.43753 | 1.31968 | 1.28891 | 1.6455 | 85.14 | -0.2351 | 0.074 | 0.3091 | 1,199.4727 | 0.204686 | -388.275301 | -388.265727 | -388.264783 | -388.309498 | 36.433 | -2,154.065205 | -2,168.499167 | -2,181.540059 | -1,999.527308 |
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