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_119755 | CCNC1=CC(=O)CC1 | 4.22518 | 0.81125 | 0.69241 | 6.4684 | 87.64 | -0.211 | -0.0026 | 0.2084 | 1,636.6064 | 0.171102 | -403.203933 | -403.194321 | -403.193376 | -403.239652 | 34.418 | -1,961.019591 | -1,972.763422 | -1,984.024698 | -1,827.185099 |
gdb_74984 | CC1=CC2OCC2(O)C1 | 2.83494 | 1.40626 | 1.14737 | 0.9599 | 76.89 | -0.2392 | 0.0135 | 0.2526 | 1,133.0087 | 0.158938 | -423.022874 | -423.014535 | -423.013591 | -423.055684 | 32.32 | -1,859.674377 | -1,871.328474 | -1,881.997382 | -1,730.752026 |
gdb_48489 | C#CC1(OCCO1)C=O | 2.45279 | 1.53087 | 1.2098 | 3.7261 | 67.53 | -0.2593 | -0.0407 | 0.2186 | 1,053.519 | 0.109672 | -457.719497 | -457.710797 | -457.709853 | -457.753888 | 30.631 | -1,533.311966 | -1,541.184694 | -1,549.481618 | -1,431.867606 |
gdb_22960 | CCCC1OCC1=NO | 3.58733 | 0.77221 | 0.67332 | 0.9611 | 80.5 | -0.2461 | -0.0012 | 0.2449 | 1,702.003 | 0.1687 | -440.225735 | -440.215821 | -440.214877 | -440.261345 | 35.415 | -1,838.024689 | -1,849.578385 | -1,860.840289 | -1,703.865775 |
gdb_121098 | COCC1OCC(C)=C1 | 3.59571 | 0.85085 | 0.73361 | 1.4013 | 83.22 | -0.2271 | 0.0232 | 0.2502 | 1,617.0733 | 0.180946 | -424.223535 | -424.21364 | -424.212696 | -424.259108 | 35.052 | -1,985.248341 | -1,997.703139 | -2,009.558039 | -1,844.688835 |
gdb_124370 | CC(=O)Nc1ncon1 | 5.16597 | 1.00269 | 0.84414 | 4.3149 | 65.61 | -0.261 | -0.0298 | 0.2311 | 1,284.6604 | 0.100949 | -470.035767 | -470.027643 | -470.026698 | -470.069833 | 28.093 | -1,422.294957 | -1,429.639322 | -1,437.342622 | -1,326.66384 |
gdb_73902 | CC1=C(CC(=O)N1)C#N | 3.03856 | 1.23808 | 0.88936 | 4.0141 | 77.08 | -0.2359 | -0.045 | 0.191 | 1,220.8651 | 0.113 | -416.888692 | -416.880371 | -416.879427 | -416.921771 | 30.303 | -1,615.284095 | -1,623.394648 | -1,631.691572 | -1,512.912276 |
gdb_87280 | CC1CC1(C=O)C1CO1 | 2.6288 | 1.2419 | 1.05651 | 2.7116 | 77.01 | -0.2474 | -0.0281 | 0.2194 | 1,219.6433 | 0.157202 | -423.002198 | -422.993102 | -422.992158 | -423.036032 | 33.631 | -1,846.700001 | -1,857.879074 | -1,868.547982 | -1,718.420219 |
gdb_7847 | CC1CC1CC(C)=O | 4.12616 | 1.06383 | 1.01688 | 2.7814 | 75.98 | -0.2353 | -0.0069 | 0.2284 | 1,254.0621 | 0.174896 | -349.017537 | -349.008098 | -349.007154 | -349.052877 | 33.564 | -1,896.506646 | -1,908.359035 | -1,919.621567 | -1,765.184072 |
gdb_130228 | c1c(noc1N2CC2)N | 5.1669 | 1.03461 | 0.89897 | 3.1074 | 74.35 | -0.2128 | 0.0188 | 0.2316 | 1,264.0875 | 0.125595 | -434.030065 | -434.02219 | -434.021245 | -434.062987 | 29.613 | -1,555.050133 | -1,564.328481 | -1,573.217774 | -1,445.586208 |
gdb_78185 | CC1C2C(C)C(C#C)N12 | 2.05213 | 1.61951 | 1.36592 | 1.7251 | 84.58 | -0.2267 | 0.0303 | 0.257 | 1,093.8484 | 0.169554 | -365.928966 | -365.919753 | -365.918809 | -365.962391 | 35.248 | -1,925.151176 | -1,937.146011 | -1,948.407915 | -1,790.133202 |
gdb_70429 | CC12OC1CC21CCC1 | 2.67433 | 1.52792 | 1.29288 | 1.8025 | 81.88 | -0.2414 | 0.0799 | 0.3213 | 1,091.3347 | 0.181965 | -387.049689 | -387.041229 | -387.040285 | -387.082439 | 33.303 | -2,012.834264 | -2,026.190165 | -2,038.045066 | -1,870.759324 |
gdb_93533 | OC1CCC(=O)CC1O | 2.77438 | 1.33137 | 1.0735 | 1.7763 | 70.94 | -0.2407 | -0.0157 | 0.2249 | 1,148.4183 | 0.159564 | -460.196517 | -460.187836 | -460.186892 | -460.229691 | 33.452 | -1,831.96107 | -1,843.399931 | -1,854.068839 | -1,703.011108 |
gdb_92675 | CC1C(O)CC=C1C#N | 2.75629 | 1.32548 | 1.00239 | 5.4991 | 80.44 | -0.2597 | -0.0393 | 0.2204 | 1,188.5219 | 0.147676 | -401.98142 | -401.972578 | -401.971634 | -402.014929 | 32.94 | -1,821.733301 | -1,832.183208 | -1,842.25912 | -1,699.882975 |
gdb_55860 | CC1(C)CC1OC(N)=O | 3.02146 | 1.0374 | 0.98769 | 2.1785 | 75.92 | -0.2533 | 0.0556 | 0.3089 | 1,324.2166 | 0.168758 | -440.325161 | -440.315019 | -440.314075 | -440.360808 | 37.189 | -1,900.415399 | -1,911.826023 | -1,923.087927 | -1,766.279703 |
gdb_30711 | Cc1c[nH]c(c1N)CO | 3.0382 | 1.16372 | 0.88997 | 1.1373 | 81.14 | -0.1782 | 0.0394 | 0.2176 | 1,320.2732 | 0.159531 | -419.238093 | -419.228145 | -419.227201 | -419.273364 | 36.048 | -1,833.851127 | -1,844.494935 | -1,855.163843 | -1,706.112885 |
gdb_41745 | C1CC2C3CCOC2C13 | 3.44949 | 1.53799 | 1.42136 | 1.3768 | 80.84 | -0.2301 | 0.0886 | 0.3187 | 1,011.9174 | 0.187367 | -387.087114 | -387.080396 | -387.079452 | -387.117778 | 28.713 | -2,036.318788 | -2,050.76781 | -2,062.622711 | -1,892.934864 |
gdb_4119 | CC1NC(C)C1=NO | 2.65005 | 1.82754 | 1.22921 | 1.0611 | 72.13 | -0.2283 | 0.0037 | 0.232 | 1,025.0429 | 0.152368 | -381.06199 | -381.053177 | -381.052233 | -381.095177 | 32.324 | -1,627.19296 | -1,637.659811 | -1,647.73635 | -1,507.274108 |
gdb_102539 | COC(CO)C(O)C=O | 2.33502 | 1.25617 | 0.97485 | 2.9597 | 69.02 | -0.2547 | -0.0385 | 0.2162 | 1,257.6805 | 0.156315 | -497.28647 | -497.276459 | -497.275515 | -497.321613 | 35.744 | -1,751.731534 | -1,762.335181 | -1,773.004089 | -1,623.761114 |
gdb_65879 | OC1(CNC(=O)C1)C=O | 3.26251 | 1.12281 | 1.08412 | 2.4637 | 65.82 | -0.2524 | -0.0497 | 0.2027 | 1,144.2149 | 0.123866 | -475.075561 | -475.067252 | -475.066308 | -475.108764 | 30.906 | -1,607.79854 | -1,616.804549 | -1,625.694469 | -1,498.615111 |
gdb_96234 | CC1CCCC=CC1O | 2.22083 | 1.48419 | 1.0633 | 1.7426 | 86.87 | -0.2491 | 0.0071 | 0.2562 | 1,242.7656 | 0.207009 | -388.303576 | -388.294109 | -388.293165 | -388.337743 | 36.418 | -2,171.808021 | -2,186.309127 | -2,199.350019 | -2,017.2513 |
gdb_11084 | CC12COC1(C)CO2 | 2.66074 | 2.11377 | 2.0459 | 1.6478 | 67.28 | -0.24 | 0.0671 | 0.3071 | 830.8407 | 0.152137 | -384.911235 | -384.903266 | -384.902322 | -384.943088 | 30.045 | -1,693.467951 | -1,704.465046 | -1,714.541586 | -1,573.072192 |
gdb_114149 | CCC1OC2(CC12)C#N | 4.2276 | 0.98511 | 0.88089 | 4.8268 | 78.46 | -0.2592 | -0.0032 | 0.256 | 1,340.6853 | 0.146894 | -401.924194 | -401.915571 | -401.914627 | -401.957698 | 32.087 | -1,785.823471 | -1,796.410802 | -1,806.486714 | -1,663.970008 |
gdb_80941 | CC12OC(C1O)C2C#C | 2.60004 | 1.34256 | 1.22122 | 1.2984 | 74.83 | -0.2537 | 0.031 | 0.2847 | 1,101.2366 | 0.133435 | -421.729243 | -421.720753 | -421.719809 | -421.761989 | 32.935 | -1,675.760902 | -1,685.54314 | -1,695.026056 | -1,560.169352 |
gdb_21751 | c1nnc2n1nco2 | 5.80802 | 2.41807 | 1.70727 | 4.5044 | 52.27 | -0.2686 | -0.0433 | 0.2253 | 656.4259 | 0.063823 | -409.618069 | -409.61317 | -409.612226 | -409.64708 | 18.447 | -1,052.448055 | -1,058.261298 | -1,063.59387 | -982.776358 |
gdb_30147 | OC1CC1C1=CNC=N1 | 3.86464 | 1.19771 | 1.02646 | 5.0635 | 75.79 | -0.2091 | 0.0216 | 0.2308 | 1,158.5741 | 0.138469 | -418.030126 | -418.022628 | -418.021684 | -418.062341 | 29.467 | -1,703.692583 | -1,714.096682 | -1,723.579598 | -1,587.407635 |
gdb_40900 | C1CC2(C1)C1COCC21 | 3.42841 | 1.27578 | 1.23003 | 1.4665 | 82.23 | -0.2424 | 0.0855 | 0.3279 | 1,131.7921 | 0.184569 | -387.069826 | -387.061975 | -387.061031 | -387.102425 | 30.86 | -2,025.470413 | -2,039.208467 | -2,051.063367 | -1,883.300719 |
gdb_101425 | OCC(O)C1COC1=O | 3.1358 | 1.06597 | 0.95047 | 2.7669 | 63.92 | -0.2703 | -0.0055 | 0.2648 | 1,249.5248 | 0.135374 | -496.113373 | -496.104512 | -496.103567 | -496.147641 | 31.976 | -1,643.454229 | -1,653.002406 | -1,662.484694 | -1,528.3057 |
gdb_92809 | OC1CN=C2C1C1CN21 | 3.39473 | 1.58554 | 1.30941 | 3.1166 | 72.95 | -0.2436 | -0.0025 | 0.2411 | 979.6623 | 0.137656 | -417.940434 | -417.933366 | -417.932422 | -417.971662 | 28.498 | -1,647.410045 | -1,658.083973 | -1,667.566889 | -1,530.505746 |
gdb_78593 | CC1C2N3C(C)C1C23C | 2.49842 | 1.592 | 1.2033 | 1.6614 | 86.21 | -0.2293 | 0.0867 | 0.316 | 1,154.37 | 0.193587 | -367.157489 | -367.148294 | -367.14735 | -367.191073 | 35.186 | -2,068.208796 | -2,081.992031 | -2,094.439927 | -1,919.919634 |
gdb_44486 | O=C1NC2C3CC2C1C3 | 3.74089 | 1.58893 | 1.46482 | 3.8207 | 74.51 | -0.2338 | 0.0346 | 0.2683 | 932.8572 | 0.152212 | -401.981881 | -401.975549 | -401.974605 | -402.012311 | 26.973 | -1,822.022582 | -1,834.047537 | -1,844.123449 | -1,698.240157 |
gdb_107117 | CC12NC1C1(CO)NC21 | 3.54903 | 1.11299 | 1.07865 | 2.588 | 76.22 | -0.2022 | 0.0627 | 0.265 | 1,213.9184 | 0.158237 | -419.092918 | -419.08422 | -419.083276 | -419.126111 | 33.556 | -1,742.752508 | -1,754.180702 | -1,764.84961 | -1,613.710302 |
gdb_25323 | c1coc(c1C=O)C#N | 2.29911 | 1.59895 | 0.94307 | 3.6825 | 71.99 | -0.2712 | -0.0918 | 0.1794 | 1,115.7473 | 0.0781 | -435.534643 | -435.527337 | -435.526393 | -435.566974 | 25.929 | -1,405.728719 | -1,411.810536 | -1,418.328472 | -1,322.99605 |
gdb_103232 | CCC1(C)C2C3CC3C12 | 2.43222 | 1.56023 | 1.1732 | 0.2655 | 88.64 | -0.2025 | 0.0776 | 0.2801 | 1,174.1415 | 0.205491 | -351.077594 | -351.068702 | -351.067758 | -351.11055 | 35.913 | -2,166.678135 | -2,181.540686 | -2,194.581578 | -2,011.617524 |
gdb_63530 | CC1(C)CC11CC2CN12 | 2.82097 | 1.40529 | 1.24934 | 1.464 | 86.18 | -0.2273 | 0.0846 | 0.3119 | 1,140.0145 | 0.193411 | -367.15973 | -367.1508 | -367.149856 | -367.192648 | 35.319 | -2,069.615043 | -2,083.564568 | -2,096.012464 | -1,920.90796 |
gdb_99349 | COC(=O)CCCC#C | 6.96989 | 0.54581 | 0.51255 | 2.0957 | 78.92 | -0.2612 | 0.0142 | 0.2755 | 2,086.9154 | 0.155838 | -423.031709 | -423.020999 | -423.020055 | -423.069524 | 36.413 | -1,865.218419 | -1,875.384693 | -1,886.053601 | -1,739.43675 |
gdb_62364 | CC1(C#N)C2OC1C2=O | 2.39893 | 1.82502 | 1.18432 | 3.8648 | 66.66 | -0.2803 | -0.0378 | 0.2425 | 997.1017 | 0.098902 | -436.631875 | -436.624034 | -436.62309 | -436.664184 | 29.142 | -1,466.400054 | -1,473.92326 | -1,481.627188 | -1,370.282618 |
gdb_55081 | CC(=O)C1CC2(C)CN12 | 3.74715 | 1.10289 | 1.03168 | 1.5078 | 79.62 | -0.2371 | -0.0191 | 0.218 | 1,255.6509 | 0.169087 | -403.130347 | -403.121017 | -403.120072 | -403.164793 | 34.484 | -1,914.843714 | -1,926.764502 | -1,938.025778 | -1,780.210403 |
gdb_124375 | CC(=O)Oc1cnno1 | 5.13767 | 1.01805 | 0.95676 | 5.0033 | 61.71 | -0.2743 | -0.0431 | 0.2312 | 1,197.6151 | 0.086777 | -489.883443 | -489.875297 | -489.874352 | -489.917768 | 27.752 | -1,338.981214 | -1,345.423222 | -1,352.533526 | -1,250.250187 |
gdb_107458 | CC1(C)CN2CC12CO | 2.54232 | 1.36056 | 1.18626 | 2.5897 | 81.2 | -0.2351 | 0.0707 | 0.3058 | 1,179.9517 | 0.193738 | -404.306046 | -404.296775 | -404.295831 | -404.339354 | 36.393 | -2,024.753797 | -2,038.488714 | -2,050.93661 | -1,876.035419 |
gdb_113264 | CCC1CC1(C)NC=O | 3.88048 | 0.82374 | 0.78816 | 3.6205 | 84.15 | -0.2434 | 0.0315 | 0.2749 | 1,564.5924 | 0.192463 | -404.371092 | -404.360659 | -404.359715 | -404.406875 | 37.98 | -2,065.570748 | -2,078.576499 | -2,091.024395 | -1,918.405455 |
gdb_57436 | CC(C)(O)C1CC1C#N | 2.46334 | 1.32377 | 1.11196 | 3.8771 | 79.2 | -0.2711 | 0.0207 | 0.2918 | 1,188.167 | 0.169161 | -403.156992 | -403.147297 | -403.146353 | -403.191071 | 36.912 | -1,931.563691 | -1,943.255438 | -1,954.517343 | -1,796.700084 |
gdb_113836 | COC1CC1C1CC1C | 2.99104 | 0.99077 | 0.81474 | 1.0041 | 87.36 | -0.2284 | 0.0854 | 0.3138 | 1,501.6275 | 0.204376 | -388.251658 | -388.241612 | -388.240668 | -388.287098 | 37.237 | -2,139.229009 | -2,153.366787 | -2,166.407679 | -1,985.471106 |
gdb_122532 | CCOCC1CN1CC | 2.40901 | 0.90163 | 0.75073 | 2.0163 | 87.73 | -0.2167 | 0.0803 | 0.2971 | 1,669.9187 | 0.21553 | -405.512157 | -405.501309 | -405.500365 | -405.548973 | 38.697 | -2,153.747685 | -2,168.270126 | -2,181.904014 | -1,993.859647 |
gdb_7835 | CC(C)CC1OC1C | 4.00249 | 1.05715 | 0.93256 | 1.6057 | 79.16 | -0.2566 | 0.0834 | 0.34 | 1,351.1538 | 0.198082 | -350.199869 | -350.190059 | -350.189115 | -350.234985 | 35.589 | -2,010.578997 | -2,023.975686 | -2,036.42421 | -1,865.744899 |
gdb_49914 | O=CN1CC(C1)C1CO1 | 5.77117 | 0.76045 | 0.70941 | 2.9258 | 75.36 | -0.2447 | 0.022 | 0.2667 | 1,547.5786 | 0.147282 | -439.065307 | -439.056484 | -439.055539 | -439.101028 | 30.586 | -1,737.697295 | -1,748.158498 | -1,758.233782 | -1,616.978996 |
gdb_93222 | CC1CC(O)C(=O)CO1 | 2.7723 | 1.31376 | 0.95298 | 2.4699 | 72.25 | -0.2465 | -0.0352 | 0.2113 | 1,232.8401 | 0.158719 | -460.189174 | -460.180458 | -460.179514 | -460.222406 | 33.152 | -1,827.353271 | -1,838.77017 | -1,849.439078 | -1,698.439705 |
gdb_86923 | CN1CC(CC=O)C1=O | 3.90748 | 0.89832 | 0.76869 | 5.1305 | 75.22 | -0.2459 | -0.0224 | 0.2236 | 1,459.4814 | 0.146045 | -439.116396 | -439.106822 | -439.105878 | -439.151995 | 32.652 | -1,769.756103 | -1,779.746046 | -1,789.821958 | -1,648.961248 |
gdb_14997 | CCC1CCCOC1 | 3.96693 | 1.32263 | 1.06937 | 1.339 | 78.2 | -0.2412 | 0.0858 | 0.327 | 1,177.8341 | 0.202151 | -350.22412 | -350.215814 | -350.21487 | -350.256766 | 31.929 | -2,025.796717 | -2,040.137181 | -2,052.585704 | -1,879.412673 |
gdb_113625 | CCC1NC1C(=O)C#C | 3.66286 | 0.87142 | 0.8324 | 3.8732 | 82.31 | -0.2557 | -0.0616 | 0.1941 | 1,460.3181 | 0.145282 | -401.900924 | -401.891272 | -401.890328 | -401.936285 | 34.576 | -1,771.221336 | -1,781.162961 | -1,791.238873 | -1,650.533158 |
gdb_4920 | CNc1c[nH]c(n1)O | 6.56932 | 1.2887 | 1.08928 | 1.4134 | 63.95 | -0.1704 | 0.0658 | 0.2362 | 1,044.6396 | 0.120358 | -396.015501 | -396.007704 | -396.00676 | -396.047383 | 28.869 | -1,449.759143 | -1,458.197257 | -1,466.494808 | -1,348.769727 |
gdb_65323 | CC1(NC1C#C)C1CN1 | 3.7987 | 1.02122 | 0.9227 | 0.6547 | 83.29 | -0.2427 | 0.0262 | 0.2689 | 1,309.2993 | 0.157889 | -381.979895 | -381.97067 | -381.969726 | -382.013692 | 34.922 | -1,808.505411 | -1,819.603535 | -1,830.272443 | -1,680.098244 |
gdb_57253 | CC(C)(C#C)C1(CC1)O | 2.17319 | 1.43174 | 1.27914 | 1.1907 | 83.83 | -0.2494 | 0.0488 | 0.2982 | 1,153.0694 | 0.178957 | -387.044765 | -387.034651 | -387.033707 | -387.078825 | 39.519 | -2,009.74441 | -2,022.062411 | -2,033.917311 | -1,868.491506 |
gdb_17269 | CC1CC1CC1CO1 | 5.35076 | 0.97792 | 0.91174 | 1.6974 | 75.9 | -0.2581 | 0.0933 | 0.3513 | 1,324.7357 | 0.17622 | -348.97084 | -348.962165 | -348.961221 | -349.00478 | 31.675 | -1,867.203858 | -1,879.535665 | -1,890.798196 | -1,735.002772 |
gdb_14027 | OCC1CC11CCC1 | 3.11368 | 1.61239 | 1.29772 | 1.2528 | 75.68 | -0.2539 | 0.0714 | 0.3253 | 1,028.0799 | 0.177003 | -348.973339 | -348.964918 | -348.963974 | -349.006562 | 31.543 | -1,868.772003 | -1,881.263197 | -1,892.525728 | -1,736.120993 |
gdb_61802 | OC(CC=O)C(O)C=O | 4.40132 | 0.74231 | 0.72094 | 2.1459 | 66.48 | -0.249 | -0.0533 | 0.1957 | 1,539.2056 | 0.132004 | -496.109745 | -496.099933 | -496.098989 | -496.14566 | 34.062 | -1,641.177626 | -1,650.129042 | -1,659.611958 | -1,527.062604 |
gdb_132536 | Cc1cc(c(nc1)F)C | 3.07651 | 1.31925 | 0.93397 | 3.2297 | 79.04 | -0.2413 | -0.0232 | 0.2181 | 1,221.0244 | 0.135548 | -426.056166 | -426.047628 | -426.046684 | -426.089926 | 30.996 | -1,772.077258 | -1,781.829376 | -1,791.312292 | -1,657.157143 |
gdb_99331 | CCC(=O)CCCC#C | 6.59804 | 0.52784 | 0.49614 | 2.7847 | 85.88 | -0.2456 | -0.0107 | 0.2349 | 2,202.6739 | 0.178416 | -387.08808 | -387.076914 | -387.07597 | -387.126522 | 38.599 | -2,036.924962 | -2,048.582824 | -2,060.437724 | -1,898.421803 |
gdb_108215 | OCC12COC(C1)OC2 | 3.15697 | 1.37989 | 1.27291 | 3.7775 | 69.64 | -0.2448 | 0.0614 | 0.3062 | 1,052.4574 | 0.161185 | -460.161269 | -460.15353 | -460.152586 | -460.193451 | 30.357 | -1,809.842633 | -1,821.872608 | -1,832.541516 | -1,680.270182 |
gdb_20232 | C1CC2C3C4C1C2N34 | 4.10635 | 2.61434 | 2.21556 | 1.9857 | 68.64 | -0.2386 | 0.0742 | 0.3128 | 688.6682 | 0.146462 | -326.678931 | -326.673553 | -326.672609 | -326.708122 | 22.854 | -1,672.442634 | -1,684.17768 | -1,693.661224 | -1,557.265867 |
gdb_54340 | CC(=O)C1(CCO1)C#N | 1.91822 | 1.72531 | 1.24005 | 2.6749 | 69.66 | -0.2627 | -0.0515 | 0.2112 | 1,074.509 | 0.121945 | -437.891589 | -437.882424 | -437.88148 | -437.926505 | 31.791 | -1,629.030307 | -1,637.499796 | -1,646.389716 | -1,521.177825 |
gdb_41525 | C1CC2=CCOCC2=C1 | 3.45486 | 1.43187 | 1.05479 | 1.4767 | 87.02 | -0.2067 | -0.0096 | 0.1971 | 1,140.6685 | 0.162039 | -385.915593 | -385.908125 | -385.907181 | -385.947731 | 29.32 | -1,929.030437 | -1,941.231722 | -1,951.90063 | -1,799.942423 |
gdb_50298 | O=CN1CC2CC1C=C2 | 3.47721 | 1.36752 | 1.29677 | 4.0853 | 77.3 | -0.2339 | -0.0016 | 0.2323 | 1,032.0349 | 0.150866 | -401.976201 | -401.969207 | -401.968262 | -402.007938 | 27.963 | -1,818.458331 | -1,830.067875 | -1,840.14316 | -1,695.49606 |
gdb_37875 | C1C2C3C4OC2CC4N13 | 2.99278 | 2.17877 | 2.1526 | 1.0971 | 71.81 | -0.2183 | 0.0831 | 0.3014 | 781.9294 | 0.153092 | -401.90611 | -401.900844 | -401.8999 | -401.935369 | 24.137 | -1,774.475598 | -1,787.169477 | -1,797.245389 | -1,649.958359 |
gdb_34322 | N#CC12CCC1=CCC2 | 2.25454 | 1.79734 | 1.30753 | 4.3277 | 82.49 | -0.2484 | -0.0034 | 0.245 | 1,034.4685 | 0.149534 | -364.815448 | -364.807805 | -364.806861 | -364.847496 | 29.923 | -1,854.26023 | -1,865.463148 | -1,875.53906 | -1,731.749137 |
gdb_40959 | C1CC2(C1)CCOCO2 | 3.35339 | 1.29168 | 1.16565 | 1.8113 | 77.64 | -0.2529 | 0.0799 | 0.3328 | 1,143.1679 | 0.184711 | -424.222962 | -424.215152 | -424.214208 | -424.255085 | 31.4 | -1,984.888778 | -1,998.651933 | -2,010.506833 | -1,842.164366 |
gdb_3916 | c1c(con1)C=O | 8.4623 | 1.98212 | 1.60596 | 1.0032 | 50.24 | -0.2698 | -0.0686 | 0.2013 | 681.5836 | 0.067405 | -359.312853 | -359.307358 | -359.306414 | -359.342422 | 18.999 | -1,074.2496 | -1,079.689475 | -1,085.022674 | -1,008.037988 |
gdb_125933 | CC1CC2=NNN=C2C1 | 4.52494 | 1.2147 | 0.99248 | 1.0422 | 77.47 | -0.2452 | -0.0024 | 0.2428 | 1,181.4668 | 0.15139 | -398.148836 | -398.141413 | -398.140469 | -398.180711 | 28.965 | -1,765.913237 | -1,777.252953 | -1,787.328865 | -1,642.677372 |
gdb_27905 | c1c(cc(cc1N)O)N | 1.82319 | 1.81828 | 0.91199 | 1.6573 | 81.85 | -0.1876 | 0.0338 | 0.2214 | 1,226.7761 | 0.137876 | -418.077591 | -418.069211 | -418.068266 | -418.109773 | 33.798 | -1,733.477297 | -1,743.327934 | -1,752.810222 | -1,617.171642 |
gdb_1836 | C1C(=O)NC(=O)N1 | 6.54357 | 2.28209 | 1.7108 | 2.3661 | 47.87 | -0.266 | -0.0096 | 0.2565 | 656.8511 | 0.080444 | -376.661483 | -376.655485 | -376.654541 | -376.691657 | 21.211 | -1,144.071271 | -1,150.083435 | -1,156.00963 | -1,071.245714 |
gdb_17604 | NC(=O)C(=N)N1CC1 | 3.86746 | 1.71327 | 1.23078 | 1.9968 | 64.52 | -0.2442 | -0.0314 | 0.2128 | 944.6069 | 0.119313 | -395.988472 | -395.980529 | -395.979585 | -396.021129 | 28.76 | -1,432.798202 | -1,441.1447 | -1,449.442251 | -1,332.295106 |
gdb_17346 | CC1CC1C1CC1O | 4.00692 | 1.26383 | 1.07212 | 1.3887 | 75.97 | -0.2394 | 0.0809 | 0.3203 | 1,159.1488 | 0.176177 | -348.97183 | -348.963081 | -348.962137 | -349.005464 | 32.837 | -1,867.825092 | -1,880.110463 | -1,891.372994 | -1,735.431988 |
gdb_95523 | OC1CCC=CC11CN1 | 2.52475 | 1.56416 | 1.25873 | 0.8392 | 80.97 | -0.2365 | 0.0131 | 0.2497 | 1,083.3032 | 0.172754 | -403.135448 | -403.127188 | -403.126243 | -403.168006 | 32.725 | -1,918.044637 | -1,930.63686 | -1,941.898137 | -1,782.226589 |
gdb_23200 | CCC12NC1CC2=NO | 2.285 | 1.40237 | 0.9666 | 2.0776 | 80.31 | -0.227 | 0.012 | 0.239 | 1,253.5287 | 0.158182 | -419.122515 | -419.113423 | -419.112479 | -419.156439 | 34.124 | -1,761.324892 | -1,772.505847 | -1,783.174755 | -1,632.741395 |
gdb_236 | CC(=O)CC#N | 9.67999 | 2.17217 | 1.81363 | 5.6789 | 47.48 | -0.274 | -0.037 | 0.237 | 640.5669 | 0.082597 | -285.324641 | -285.317853 | -285.316909 | -285.356331 | 21.969 | -1,121.82796 | -1,127.345019 | -1,133.271841 | -1,052.959474 |
gdb_86404 | CC1CC(O)CC11CO1 | 2.54456 | 1.39608 | 1.17915 | 1.6619 | 77.53 | -0.2544 | 0.0693 | 0.3236 | 1,148.7191 | 0.182327 | -424.221005 | -424.212104 | -424.21116 | -424.254917 | 34.553 | -1,983.660743 | -1,996.739286 | -2,008.594186 | -1,842.058945 |
gdb_17296 | CC12OCC1C1OC21 | 3.29054 | 2.47427 | 1.93742 | 2.8488 | 63.28 | -0.2413 | 0.0588 | 0.3002 | 749.5683 | 0.129989 | -383.669161 | -383.662558 | -383.661614 | -383.699486 | 26.171 | -1,541.906957 | -1,551.984124 | -1,560.874672 | -1,433.923326 |
gdb_111454 | CC1=CC2NC2C1CO | 2.54069 | 1.49335 | 1.04571 | 1.2815 | 80.85 | -0.2207 | 0.0221 | 0.2427 | 1,175.8451 | 0.171513 | -403.127247 | -403.11844 | -403.117496 | -403.160554 | 33.632 | -1,912.898436 | -1,925.147411 | -1,936.409315 | -1,777.550392 |
gdb_25319 | c1c[nH]c(c1C=O)C#N | 2.25527 | 1.596 | 0.9346 | 5.313 | 76.53 | -0.2543 | -0.0709 | 0.1833 | 1,137.319 | 0.091026 | -415.675211 | -415.66773 | -415.666786 | -415.707589 | 27.08 | -1,481.665466 | -1,488.526022 | -1,495.636954 | -1,392.224725 |
gdb_89333 | CC1CC2(O)CC12C#N | 1.90223 | 1.74486 | 1.10816 | 4.1843 | 78.38 | -0.2429 | 0.0197 | 0.2625 | 1,141.3087 | 0.146698 | -401.939771 | -401.930878 | -401.929934 | -401.973073 | 33.539 | -1,795.598178 | -1,806.016083 | -1,816.091995 | -1,673.617959 |
gdb_106251 | CCC12OC(=N)C1C2O | 2.51712 | 1.36122 | 1.10357 | 3.015 | 74.41 | -0.2504 | 0.0146 | 0.265 | 1,171.6152 | 0.146345 | -439.058297 | -439.049512 | -439.048568 | -439.091845 | 33.084 | -1,733.298457 | -1,743.783505 | -1,753.859417 | -1,611.216581 |
gdb_53586 | CC#CCC1CC1C#N | 4.47652 | 0.66881 | 0.61834 | 4.3959 | 86.29 | -0.2522 | 0.0246 | 0.2768 | 1,800.8842 | 0.146232 | -364.79558 | -364.785658 | -364.784713 | -364.832651 | 34.205 | -1,841.792881 | -1,851.565706 | -1,861.64099 | -1,722.433766 |
gdb_38753 | C1C2CC3CCC1C2O3 | 2.29441 | 2.23348 | 1.75026 | 1.2496 | 79.13 | -0.2362 | 0.0737 | 0.3099 | 915.5489 | 0.187864 | -387.107085 | -387.10058 | -387.099635 | -387.137541 | 28.323 | -2,048.85077 | -2,063.433452 | -2,075.287725 | -1,905.336325 |
gdb_128288 | CNc1cc(n(n1)C)N | 3.548 | 1.09247 | 0.85306 | 2.7786 | 81.7 | -0.1773 | 0.0474 | 0.2248 | 1,370.7568 | 0.160473 | -415.400472 | -415.390726 | -415.389781 | -415.435201 | 35.012 | -1,774.870301 | -1,785.640238 | -1,796.308518 | -1,646.431759 |
gdb_95775 | CC1CCOC(C)=NC1 | 3.14199 | 1.17671 | 0.91171 | 1.7948 | 84.75 | -0.2341 | 0.0198 | 0.2539 | 1,350.2712 | 0.194464 | -404.373181 | -404.363779 | -404.362835 | -404.407292 | 35.429 | -2,066.881614 | -2,080.534327 | -2,092.982223 | -1,918.667126 |
gdb_74047 | CC1=CC(=O)C(=N)NC1 | 3.01211 | 1.36238 | 0.95057 | 5.8305 | 80.57 | -0.2279 | -0.069 | 0.1589 | 1,203.7176 | 0.137101 | -418.054969 | -418.046456 | -418.045512 | -418.088606 | 31.218 | -1,719.281789 | -1,729.048966 | -1,738.531882 | -1,603.889159 |
gdb_20955 | CCOc1conn1 | 7.61238 | 1.16169 | 1.02076 | 3.0915 | 60.66 | -0.241 | -0.0393 | 0.2018 | 1,100.478 | 0.106315 | -415.826098 | -415.818689 | -415.817745 | -415.85878 | 25.843 | -1,343.177994 | -1,350.971029 | -1,358.675584 | -1,249.42815 |
gdb_75557 | NC1=NCCNC1C#N | 2.66817 | 1.48019 | 1.02245 | 2.6908 | 75.68 | -0.2379 | 0.0075 | 0.2454 | 1,138.7568 | 0.138941 | -414.204024 | -414.195878 | -414.194934 | -414.236746 | 31.115 | -1,651.940033 | -1,661.936879 | -1,671.419795 | -1,535.613042 |
gdb_113250 | COC1CC1(C)CC#C | 3.90817 | 0.85137 | 0.82841 | 1.1369 | 85.24 | -0.2392 | 0.0514 | 0.2905 | 1,485.7955 | 0.178893 | -387.034071 | -387.02362 | -387.022676 | -387.069529 | 38.26 | -2,003.033828 | -2,015.140359 | -2,026.99526 | -1,862.658183 |
gdb_82691 | OC1C2CN3C2C13C#C | 2.87956 | 1.62165 | 1.25625 | 3.2903 | 76.35 | -0.2372 | 0.0326 | 0.2699 | 1,004.7747 | 0.123586 | -400.63968 | -400.631996 | -400.631051 | -400.671553 | 30.202 | -1,607.630995 | -1,617.030452 | -1,625.919745 | -1,498.125027 |
gdb_70231 | CC12CC1OC(=N2)C#N | 4.20071 | 1.17664 | 1.02476 | 5.021 | 73.12 | -0.2691 | -0.0596 | 0.2094 | 1,144.0874 | 0.11265 | -416.814728 | -416.807059 | -416.806115 | -416.846849 | 28.893 | -1,568.871019 | -1,577.390709 | -1,585.687633 | -1,465.898047 |
gdb_10403 | CCC1(CCC1)C#N | 2.52496 | 1.88405 | 1.36089 | 4.0521 | 75.25 | -0.3014 | 0.0327 | 0.3341 | 996.6414 | 0.165706 | -327.941982 | -327.933517 | -327.932572 | -327.974792 | 31.329 | -1,837.166884 | -1,848.741915 | -1,859.410823 | -1,710.890111 |
gdb_133032 | CN=C1OC=NC=C1F | 2.51667 | 1.64323 | 1.00031 | 1.8798 | 70.97 | -0.2335 | -0.0558 | 0.1777 | 1,098.9762 | 0.100151 | -477.988124 | -477.980152 | -477.979208 | -478.022209 | 28.027 | -1,444.442887 | -1,451.883261 | -1,459.587189 | -1,349.219024 |
gdb_92801 | CC1CC=C2C3CC3C12 | 2.81398 | 1.64474 | 1.30794 | 0.4425 | 87.98 | -0.2198 | 0.023 | 0.2427 | 1,058.7885 | 0.18436 | -349.912993 | -349.905317 | -349.904373 | -349.944738 | 31.602 | -2,063.732146 | -2,077.580643 | -2,089.435543 | -1,921.282583 |
gdb_106785 | CC12CC1(CO)N=CO2 | 2.69621 | 1.48549 | 1.14691 | 2.1128 | 71.49 | -0.2447 | 0.0102 | 0.2549 | 1,098.5573 | 0.147433 | -439.083241 | -439.074776 | -439.073831 | -439.116343 | 32.028 | -1,748.951042 | -1,759.636892 | -1,769.712177 | -1,626.589297 |
gdb_129907 | c1c(n(nn1)C2CC2)N | 2.97359 | 1.50679 | 1.06471 | 5.4108 | 74.87 | -0.2146 | 0.0174 | 0.2321 | 1,108.4243 | 0.137889 | -414.166124 | -414.158121 | -414.157177 | -414.199134 | 30.193 | -1,628.157442 | -1,638.244021 | -1,647.726937 | -1,512.011173 |
gdb_14453 | CC12CC3C1COC23 | 3.24161 | 2.43117 | 1.96556 | 1.4978 | 71.1 | -0.2318 | 0.0993 | 0.3311 | 776.6323 | 0.155431 | -347.767619 | -347.761095 | -347.760151 | -347.797871 | 26.484 | -1,740.023471 | -1,751.927944 | -1,762.004484 | -1,618.879094 |
gdb_21809 | c1ncn(n1)CC=O | 7.04821 | 1.19379 | 1.09837 | 1.4955 | 59.63 | -0.266 | -0.0479 | 0.218 | 1,013.3341 | 0.096464 | -394.804469 | -394.797408 | -394.796464 | -394.83817 | 23.612 | -1,317.677284 | -1,324.800138 | -1,331.911698 | -1,231.200268 |
gdb_105934 | OCC12C3C4C(CC14)N23 | 3.28179 | 1.63826 | 1.4382 | 2.2351 | 73.81 | -0.2328 | 0.0741 | 0.3069 | 953.326 | 0.14934 | -401.855845 | -401.848863 | -401.847919 | -401.887392 | 28.239 | -1,742.933858 | -1,754.550932 | -1,764.626844 | -1,619.85236 |
gdb_50822 | N=C(OC=O)C1COC1 | 5.22257 | 0.79784 | 0.76898 | 2.7241 | 67.19 | -0.2665 | -0.0372 | 0.2293 | 1,448.6427 | 0.123249 | -475.019036 | -475.010159 | -475.009214 | -475.05616 | 29.724 | -1,572.328594 | -1,580.978178 | -1,589.86747 | -1,465.605628 |
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