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_19540 | C#CC12C3CN1CC23 | 4.57837 | 1.78614 | 1.69956 | 1.867 | 73.37 | -0.2326 | 0.0191 | 0.2516 | 810.9969 | 0.119633 | -325.413598 | -325.407231 | -325.406286 | -325.443847 | 25.545 | -1,506.286409 | -1,515.623743 | -1,523.920667 | -1,405.144508 |
gdb_64432 | CC1(CC=CCOC1)C | 2.4699 | 1.43242 | 1.16149 | 1.2085 | 86.99 | -0.2415 | 0.0165 | 0.258 | 1,195.7135 | 0.205912 | -388.29741 | -388.288092 | -388.287148 | -388.331166 | 36.361 | -2,167.938801 | -2,182.533405 | -2,195.574297 | -2,013.124173 |
gdb_11882 | C1CC2(CC2)CC1=O | 4.34211 | 1.53024 | 1.31197 | 2.785 | 71.6 | -0.2346 | -0.0134 | 0.2212 | 967.0275 | 0.15431 | -347.828952 | -347.821664 | -347.82072 | -347.860613 | 28.483 | -1,778.510481 | -1,789.935537 | -1,800.012077 | -1,658.250263 |
gdb_94450 | CC1OCC11CCC=C1 | 2.99708 | 1.27133 | 1.14486 | 1.8549 | 83.91 | -0.2388 | 0.0176 | 0.2564 | 1,182.9537 | 0.183249 | -387.088612 | -387.080083 | -387.079139 | -387.122235 | 32.671 | -2,037.258797 | -2,050.5714 | -2,062.4263 | -1,895.731672 |
gdb_51817 | O=CCC1CCN=CO1 | 4.33899 | 0.89753 | 0.78291 | 1.7668 | 73.68 | -0.2499 | -0.0286 | 0.2213 | 1,416.9454 | 0.147865 | -439.10895 | -439.100393 | -439.099448 | -439.14347 | 30.616 | -1,765.083671 | -1,775.711791 | -1,785.787075 | -1,643.611733 |
gdb_69343 | CC12CC1C(C)(C2)C#N | 2.6474 | 1.36099 | 1.09421 | 4.0506 | 83.52 | -0.2662 | 0.0389 | 0.3052 | 1,189.7579 | 0.17023 | -366.011297 | -366.002277 | -366.001333 | -366.044478 | 34.728 | -1,976.81462 | -1,988.930564 | -2,000.192468 | -1,841.643534 |
gdb_100893 | CNC(C#N)C(C)OC | 2.27666 | 1.1514 | 0.80963 | 3.6168 | 80.43 | -0.2496 | 0.0349 | 0.2845 | 1,464.8939 | 0.180229 | -420.400313 | -420.389186 | -420.388242 | -420.437296 | 38.459 | -1,935.303017 | -1,946.984097 | -1,958.838997 | -1,795.268108 |
gdb_59584 | CC(O)C1OC2CNC12 | 3.08731 | 1.23059 | 1.06337 | 2.0447 | 74.92 | -0.2238 | 0.0655 | 0.2893 | 1,206.7016 | 0.170714 | -440.230555 | -440.22176 | -440.220816 | -440.264109 | 33.509 | -1,841.049283 | -1,853.305161 | -1,864.567065 | -1,705.60021 |
gdb_93956 | CC1COC(O1)C1CN1 | 3.86617 | 1.07187 | 0.99948 | 2.9102 | 74.73 | -0.2401 | 0.0821 | 0.3222 | 1,271.3992 | 0.171749 | -440.260415 | -440.251668 | -440.250723 | -440.294894 | 32.153 | -1,859.786701 | -1,872.0727 | -1,883.333977 | -1,724.918075 |
gdb_24592 | c1cc([nH]c1)N2CCC2 | 4.89847 | 1.06939 | 0.91887 | 2.2251 | 84.27 | -0.168 | 0.0575 | 0.2255 | 1,282.1077 | 0.161938 | -382.079226 | -382.071222 | -382.070278 | -382.112546 | 30.56 | -1,870.836507 | -1,882.70082 | -1,893.369728 | -1,742.130019 |
gdb_59514 | CC(O)C1OC1CC=O | 3.68993 | 0.74415 | 0.68916 | 3.5004 | 73.5 | -0.252 | -0.0267 | 0.2253 | 1,648.8084 | 0.155291 | -460.145502 | -460.135235 | -460.134291 | -460.182424 | 35.677 | -1,799.948698 | -1,810.39233 | -1,821.061238 | -1,673.35064 |
gdb_105618 | CC1COC1(CN)C#N | 2.01223 | 1.40654 | 1.21894 | 5.4542 | 75.85 | -0.2468 | 0.0094 | 0.2562 | 1,171.3936 | 0.158751 | -419.192451 | -419.182782 | -419.181838 | -419.227164 | 34.87 | -1,805.210361 | -1,816.029244 | -1,826.698152 | -1,677.121969 |
gdb_59669 | CC(C)C1OCC11CO1 | 2.69124 | 1.21013 | 1.08399 | 1.7627 | 78.16 | -0.2517 | 0.069 | 0.3206 | 1,244.513 | 0.180508 | -424.188389 | -424.178933 | -424.177988 | -424.222719 | 35.106 | -1,963.193909 | -1,975.924185 | -1,987.778457 | -1,821.85441 |
gdb_37415 | C1C2OC3C2C2OC2C13 | 3.57525 | 1.83369 | 1.72295 | 1.4052 | 68.73 | -0.247 | 0.071 | 0.3179 | 833.7385 | 0.139483 | -421.77423 | -421.768615 | -421.767671 | -421.803906 | 24.793 | -1,703.990649 | -1,715.576976 | -1,725.059892 | -1,586.472646 |
gdb_31420 | COC1=CC(=N)NC=N1 | 3.99655 | 1.1729 | 0.91199 | 4.1414 | 79.19 | -0.2007 | -0.031 | 0.1697 | 1,232.3343 | 0.126409 | -434.106257 | -434.098274 | -434.097329 | -434.13905 | 29.638 | -1,602.861299 | -1,612.071876 | -1,620.961169 | -1,493.316425 |
gdb_104761 | OCC1(CO)OC1C#C | 3.01815 | 1.09872 | 0.91577 | 2.7719 | 71.42 | -0.2578 | 0.0083 | 0.2661 | 1,271.8779 | 0.133224 | -458.892109 | -458.882646 | -458.881701 | -458.926509 | 34.673 | -1,641.28493 | -1,650.455974 | -1,659.938263 | -1,526.475256 |
gdb_55909 | NC(=O)OC1CC1C=O | 3.56725 | 0.89195 | 0.75811 | 2.2545 | 67.64 | -0.2512 | -0.0216 | 0.2296 | 1,437.8891 | 0.122412 | -475.05755 | -475.04837 | -475.047426 | -475.09338 | 32.357 | -1,596.496475 | -1,604.955924 | -1,613.845844 | -1,488.961513 |
gdb_62466 | OC1(C#N)C2OCOC12 | 3.9126 | 1.23677 | 1.21147 | 3.3439 | 62.93 | -0.2592 | -0.0043 | 0.2548 | 1,024.091 | 0.1004 | -473.789638 | -473.781835 | -473.780891 | -473.822088 | 28.377 | -1,428.721904 | -1,436.268327 | -1,443.972255 | -1,332.436923 |
gdb_123 | CNCC#N | 27.0505 | 2.37302 | 2.25333 | 4.1469 | 43.52 | -0.249 | 0.0208 | 0.2698 | 535.2152 | 0.091346 | -227.324775 | -227.318937 | -227.317993 | -227.353619 | 19.026 | -1,013.489158 | -1,019.601724 | -1,025.529174 | -945.224337 |
gdb_133083 | COc1ccnc(c1)F | 3.85583 | 1.1162 | 0.87043 | 4.3516 | 71.25 | -0.2543 | -0.0181 | 0.2361 | 1,239.9596 | 0.113327 | -461.969743 | -461.962248 | -461.961303 | -462.001996 | 28.034 | -1,581.512815 | -1,590.141691 | -1,598.437988 | -1,478.761982 |
gdb_46136 | N=C1CNC(CO1)C#N | 4.56762 | 1.03021 | 0.87834 | 1.6241 | 71.56 | -0.2565 | -0.0052 | 0.2513 | 1,249.3061 | 0.126581 | -434.074762 | -434.066794 | -434.06585 | -434.107696 | 29.411 | -1,583.097903 | -1,592.317893 | -1,601.207813 | -1,473.641508 |
gdb_95549 | CC1OCC=CC2NC12 | 2.42395 | 1.7517 | 1.1351 | 2.2704 | 81.59 | -0.238 | 0.0098 | 0.2479 | 1,114.2315 | 0.172472 | -403.120888 | -403.112719 | -403.111775 | -403.153688 | 31.941 | -1,908.908106 | -1,921.557432 | -1,932.819336 | -1,773.241915 |
gdb_123646 | C1C2NC2C2=CON=C12 | 4.05371 | 1.55761 | 1.22237 | 4.3341 | 70.39 | -0.246 | -0.0094 | 0.2367 | 963.6073 | 0.116117 | -416.774331 | -416.768219 | -416.767275 | -416.804755 | 24.9 | -1,543.521538 | -1,553.018259 | -1,561.315183 | -1,439.483683 |
gdb_40355 | C1CC1C12CC(C1)CO2 | 3.65205 | 1.27987 | 1.18408 | 1.413 | 81.92 | -0.2324 | 0.0894 | 0.3218 | 1,139.5675 | 0.184382 | -387.057413 | -387.049783 | -387.048838 | -387.089764 | 31.13 | -2,017.681143 | -2,031.557877 | -2,043.41215 | -1,875.355827 |
gdb_90472 | CC1CC2C(C1)N2C=O | 2.64884 | 1.35845 | 1.18989 | 3.5957 | 79.33 | -0.2466 | 0.0095 | 0.256 | 1,145.1907 | 0.171964 | -403.166079 | -403.157669 | -403.156725 | -403.199098 | 31.972 | -1,937.265865 | -1,949.763962 | -1,961.025866 | -1,801.737099 |
gdb_44251 | N=C1OCC2C1OC2=O | 3.40086 | 1.4893 | 1.20626 | 4.039 | 62.92 | -0.2791 | -0.0171 | 0.262 | 984.6817 | 0.1028 | -473.856963 | -473.850072 | -473.849128 | -473.888808 | 25.591 | -1,470.968947 | -1,479.087659 | -1,486.791587 | -1,374.304323 |
gdb_84854 | CC1C=CCC2OCC12 | 2.39644 | 1.74362 | 1.22766 | 1.8005 | 82.55 | -0.2371 | 0.02 | 0.2571 | 1,092.7626 | 0.184414 | -387.090228 | -387.082169 | -387.081224 | -387.122668 | 31.802 | -2,038.272851 | -2,051.880384 | -2,063.734656 | -1,896.003383 |
gdb_97910 | CN(CC#CCO)C=O | 4.12211 | 0.58362 | 0.56937 | 4.0317 | 79.73 | -0.2472 | 0.0187 | 0.2659 | 1,953.6778 | 0.14511 | -439.064073 | -439.053376 | -439.052432 | -439.102158 | 35.608 | -1,736.922949 | -1,746.2082 | -1,756.284112 | -1,617.688082 |
gdb_95607 | CN1CCNC(=O)C1=N | 2.32062 | 1.79004 | 1.04522 | 5.3813 | 75.45 | -0.2246 | -0.0256 | 0.199 | 1,123.3313 | 0.150518 | -435.313384 | -435.304931 | -435.303987 | -435.346594 | 31.336 | -1,732.492736 | -1,743.185489 | -1,753.261401 | -1,609.838571 |
gdb_56449 | OC(C#N)C(=N)N1CC1 | 2.46143 | 1.30205 | 0.98526 | 6.1717 | 71.52 | -0.2711 | -0.0169 | 0.2541 | 1,201.902 | 0.123699 | -434.042066 | -434.033225 | -434.032281 | -434.076576 | 31.606 | -1,562.580869 | -1,571.253043 | -1,580.142963 | -1,454.113428 |
gdb_123051 | CCOCCC1CCO1 | 6.08838 | 0.54516 | 0.52648 | 1.0995 | 84.28 | -0.2442 | 0.0849 | 0.3291 | 2,178.362 | 0.204364 | -425.403417 | -425.39295 | -425.392006 | -425.44062 | 36.378 | -2,097.783295 | -2,111.656264 | -2,124.697156 | -1,944.875667 |
gdb_110705 | CCN1C2C=CC1C2=O | 2.6458 | 1.50357 | 1.22846 | 1.6577 | 77.91 | -0.2372 | 0.0004 | 0.2376 | 1,086.2575 | 0.147188 | -401.913819 | -401.905703 | -401.904759 | -401.94664 | 31.031 | -1,779.313065 | -1,790.218544 | -1,800.294456 | -1,657.031013 |
gdb_26508 | c1c(nc[nH]1)C2(CC2)O | 3.70612 | 1.26979 | 1.02822 | 3.5768 | 75 | -0.2104 | 0.0319 | 0.2424 | 1,145.3657 | 0.137406 | -418.029222 | -418.021334 | -418.02039 | -418.061748 | 30.672 | -1,703.125314 | -1,713.284685 | -1,722.767601 | -1,587.035522 |
gdb_54081 | CC(=O)C(CC=O)C=O | 2.29673 | 1.02567 | 0.80238 | 1.5486 | 71.85 | -0.2619 | -0.0684 | 0.1934 | 1,420.138 | 0.130637 | -458.996568 | -458.986309 | -458.985365 | -459.033481 | 34.26 | -1,706.833893 | -1,715.50544 | -1,724.988356 | -1,593.601149 |
gdb_120297 | CC12COC1C2CCO | 3.24409 | 0.89437 | 0.80402 | 2.0244 | 79.02 | -0.2334 | 0.0691 | 0.3025 | 1,502.2202 | 0.181392 | -424.177393 | -424.167809 | -424.166865 | -424.212329 | 35.279 | -1,956.29382 | -1,968.943774 | -1,980.798674 | -1,815.334591 |
gdb_91772 | OC1CC2CC1OCO2 | 2.42795 | 1.82938 | 1.62453 | 3.0211 | 69.38 | -0.2496 | 0.0617 | 0.3114 | 934.164 | 0.162507 | -460.16364 | -460.156486 | -460.155542 | -460.19476 | 29.552 | -1,811.330456 | -1,823.727524 | -1,834.396432 | -1,681.091591 |
gdb_56746 | NC(C#N)C12CC(C1)C2 | 2.83221 | 1.32483 | 1.08841 | 4.5465 | 79.5 | -0.259 | 0.0222 | 0.2812 | 1,156.4606 | 0.16085 | -382.025698 | -382.017306 | -382.016361 | -382.059013 | 32.045 | -1,837.247206 | -1,848.868045 | -1,859.536325 | -1,708.53758 |
gdb_104855 | CCC1(CO)COC1C | 1.97943 | 1.32996 | 1.12872 | 2.5296 | 81.33 | -0.238 | 0.0678 | 0.3058 | 1,270.4138 | 0.203909 | -425.404871 | -425.39432 | -425.393376 | -425.44037 | 38.62 | -2,098.695693 | -2,112.515951 | -2,125.556843 | -1,944.718789 |
gdb_18600 | CN1CC2OCCC12 | 3.91921 | 1.85904 | 1.50586 | 1.5568 | 71.61 | -0.2122 | 0.0882 | 0.3004 | 900.0243 | 0.16718 | -365.04383 | -365.036576 | -365.035632 | -365.075192 | 27.976 | -1,764.401568 | -1,776.735885 | -1,787.405421 | -1,636.960138 |
gdb_19232 | CC1C2CN2C1C#C | 2.99904 | 2.07326 | 1.56069 | 1.7393 | 73.22 | -0.2339 | 0.0293 | 0.2632 | 871.9133 | 0.141498 | -326.644736 | -326.637019 | -326.636075 | -326.676426 | 29.536 | -1,650.984964 | -1,661.252266 | -1,670.73581 | -1,537.376342 |
gdb_119737 | COCC12COC1CN2 | 3.53149 | 1.04982 | 0.92791 | 1.2725 | 75.79 | -0.2213 | 0.0602 | 0.2816 | 1,331.2678 | 0.170717 | -440.218035 | -440.209123 | -440.208178 | -440.252324 | 32.518 | -1,833.19287 | -1,845.37533 | -1,856.636606 | -1,698.205016 |
gdb_46288 | O=C1COC11CC=CC1 | 3.12582 | 1.33863 | 1.2422 | 1.0683 | 73.8 | -0.2512 | -0.0308 | 0.2203 | 1,066.6553 | 0.135493 | -421.835531 | -421.827769 | -421.826825 | -421.868321 | 29.313 | -1,742.457579 | -1,752.696643 | -1,762.179559 | -1,626.893639 |
gdb_24875 | N=C1NC(=NC=C1)C#N | 3.4819 | 1.3077 | 0.95066 | 3.4517 | 77.2 | -0.2401 | -0.0891 | 0.151 | 1,128.3191 | 0.092436 | -411.838099 | -411.831026 | -411.830082 | -411.869874 | 26.422 | -1,423.004042 | -1,430.119994 | -1,437.230926 | -1,332.824723 |
gdb_16896 | CC1CC2OC2C=C1 | 3.97755 | 1.76741 | 1.36563 | 2.0863 | 72.4 | -0.2435 | 0.0022 | 0.2457 | 933.3293 | 0.155043 | -347.799339 | -347.792166 | -347.791222 | -347.830651 | 28.057 | -1,759.928057 | -1,771.425277 | -1,781.501816 | -1,639.448839 |
gdb_36423 | N#CCC1OC2CC2O1 | 4.90394 | 0.99705 | 0.90719 | 4.5913 | 68.77 | -0.2659 | 0.0298 | 0.2956 | 1,252.1224 | 0.124308 | -437.874063 | -437.866313 | -437.865369 | -437.907099 | 28.749 | -1,618.032584 | -1,627.389998 | -1,636.279918 | -1,509.000385 |
gdb_118629 | CCCC(OC=O)C=O | 2.3274 | 0.92444 | 0.69393 | 5.3394 | 74.87 | -0.2711 | -0.0465 | 0.2247 | 1,623.6813 | 0.155472 | -460.196526 | -460.186201 | -460.185257 | -460.233001 | 35.181 | -1,831.966717 | -1,842.373954 | -1,853.042862 | -1,705.088163 |
gdb_19741 | C1OC2CC3OC2C13 | 3.98859 | 2.45531 | 2.226 | 1.2231 | 61.92 | -0.2328 | 0.086 | 0.3188 | 682.029 | 0.134123 | -383.713539 | -383.708239 | -383.707295 | -383.742653 | 22.511 | -1,569.754552 | -1,580.649363 | -1,589.53991 | -1,461.011007 |
gdb_126401 | CCc1ncn(n1)C=O | 4.41838 | 0.96723 | 0.83831 | 2.5751 | 74.97 | -0.2797 | -0.0602 | 0.2195 | 1,358.5002 | 0.12505 | -434.114302 | -434.106022 | -434.105078 | -434.148157 | 29.188 | -1,607.909609 | -1,616.933816 | -1,625.823736 | -1,499.03115 |
gdb_7272 | CC(C)C(O)CC#C | 3.97115 | 1.12393 | 0.93084 | 1.7579 | 77.36 | -0.2548 | 0.0503 | 0.3051 | 1,277.7552 | 0.173522 | -348.975792 | -348.965712 | -348.964767 | -349.010516 | 36.737 | -1,870.311282 | -1,881.761439 | -1,893.023343 | -1,738.602163 |
gdb_77014 | CC1C(C#C)N1CC#C | 2.29615 | 1.26612 | 0.97634 | 1.5744 | 84.43 | -0.2294 | 0.0296 | 0.259 | 1,267.313 | 0.143861 | -364.707233 | -364.697407 | -364.696463 | -364.74216 | 36.138 | -1,786.354343 | -1,796.187409 | -1,806.263321 | -1,665.649849 |
gdb_39288 | C1CC2CCC3OC1C23 | 2.61509 | 2.02368 | 1.47837 | 1.6879 | 79.92 | -0.2418 | 0.077 | 0.3188 | 964.8156 | 0.187211 | -387.109251 | -387.102507 | -387.101563 | -387.140161 | 28.582 | -2,050.209955 | -2,064.642662 | -2,076.497562 | -1,906.980398 |
gdb_117290 | CCCC(=O)NC(=N)C | 4.55365 | 0.68958 | 0.6078 | 0.8524 | 84.06 | -0.2512 | -0.0071 | 0.2442 | 1,871.3934 | 0.181206 | -420.465427 | -420.45472 | -420.453775 | -420.502757 | 37.452 | -1,976.162638 | -1,988.107272 | -1,999.961544 | -1,836.345475 |
gdb_3476 | CC12C3CN1CC23 | 4.48841 | 2.98136 | 2.72533 | 1.6226 | 63.98 | -0.2202 | 0.0946 | 0.3148 | 610.194 | 0.138282 | -288.567911 | -288.562018 | -288.561073 | -288.597172 | 23.36 | -1,506.624636 | -1,517.147335 | -1,526.037882 | -1,400.618913 |
gdb_92138 | CN1CC2OC3C(O2)C13 | 3.04001 | 1.78101 | 1.58497 | 1.3686 | 70.02 | -0.194 | 0.0765 | 0.2706 | 916.051 | 0.149889 | -439.049084 | -439.042141 | -439.041197 | -439.080576 | 27.834 | -1,727.517217 | -1,739.158136 | -1,749.234048 | -1,604.145182 |
gdb_8601 | OC1CC23CC(C2)C13 | 4.15786 | 1.93347 | 1.75309 | 1.5612 | 73.38 | -0.2278 | 0.0641 | 0.2919 | 816.8512 | 0.154743 | -347.676951 | -347.670332 | -347.669387 | -347.70718 | 27.443 | -1,683.128485 | -1,694.973345 | -1,705.049257 | -1,561.969675 |
gdb_59432 | CC(O)C1OC11CCC1 | 3.19032 | 1.03398 | 0.90981 | 1.2396 | 79.26 | -0.2534 | 0.0663 | 0.3197 | 1,380.5367 | 0.180488 | -424.198476 | -424.188816 | -424.187872 | -424.233553 | 35.849 | -1,969.523593 | -1,982.125856 | -1,993.980756 | -1,828.652842 |
gdb_112858 | CC1=CC(O)CC1CO | 2.33548 | 1.26571 | 0.99807 | 1.8921 | 81.05 | -0.2378 | 0.0175 | 0.2553 | 1,277.0047 | 0.18184 | -424.236773 | -424.226954 | -424.22601 | -424.2716 | 36.462 | -1,993.555305 | -2,006.057794 | -2,017.912694 | -1,852.527677 |
gdb_27919 | c1(nc(nc(n1)O)O)O | 2.06485 | 2.02195 | 1.02159 | 2.7396 | 58.66 | -0.2825 | -0.0167 | 0.2658 | 1,037.6031 | 0.080861 | -506.042677 | -506.036022 | -506.035078 | -506.073878 | 25.508 | -1,290.297811 | -1,296.786254 | -1,303.30419 | -1,205.983819 |
gdb_53091 | CC#CC1=CCOCC1 | 4.87092 | 0.77157 | 0.68412 | 1.5308 | 92.16 | -0.2177 | -0.0094 | 0.2083 | 1,659.9166 | 0.159178 | -385.880436 | -385.871188 | -385.870244 | -385.916305 | 33.016 | -1,906.969103 | -1,918.053422 | -1,928.72233 | -1,780.222325 |
gdb_46080 | O=C1OCC(O1)C1CN1 | 3.55378 | 1.20655 | 1.02353 | 4.1799 | 64.46 | -0.2629 | 0.0325 | 0.2954 | 1,147.3897 | 0.126094 | -475.040445 | -475.032825 | -475.031881 | -475.073529 | 27.629 | -1,585.762934 | -1,595.201297 | -1,604.091217 | -1,476.504832 |
gdb_109770 | CCC1C(O)C1C(C)O | 2.48877 | 1.04825 | 0.87815 | 2.5723 | 82.44 | -0.2456 | 0.0615 | 0.3071 | 1,460.3486 | 0.204184 | -425.413929 | -425.403404 | -425.40246 | -425.449724 | 39.308 | -2,104.379669 | -2,118.216243 | -2,131.257135 | -1,950.588509 |
gdb_17681 | CC1OC1(C)C1CO1 | 3.34545 | 1.56747 | 1.37902 | 2.9467 | 67.73 | -0.252 | 0.0806 | 0.3326 | 988.0932 | 0.151174 | -384.903762 | -384.895111 | -384.894167 | -384.9369 | 31.335 | -1,688.778576 | -1,699.34771 | -1,709.42425 | -1,569.189166 |
gdb_87571 | CC1NC11C2NC2C1C | 2.48751 | 1.43482 | 1.21908 | 1.2563 | 82.88 | -0.2236 | 0.0774 | 0.3009 | 1,154.3798 | 0.182503 | -383.201811 | -383.192916 | -383.191972 | -383.23506 | 34.419 | -1,947.417078 | -1,960.499386 | -1,972.354286 | -1,805.295075 |
gdb_69539 | CC12OC1C1(C)CC2C1 | 3.06578 | 1.51002 | 1.35667 | 1.8059 | 81.53 | -0.2437 | 0.0901 | 0.3338 | 1,065.8894 | 0.18272 | -387.060587 | -387.052547 | -387.051603 | -387.092402 | 33.013 | -2,019.672857 | -2,033.292312 | -2,045.147212 | -1,877.011196 |
gdb_89302 | CC1OC2(C)CC(O)C12 | 2.23106 | 1.67757 | 1.15321 | 0.6967 | 77.91 | -0.2398 | 0.0611 | 0.3009 | 1,141.6921 | 0.181117 | -424.200462 | -424.191276 | -424.190332 | -424.233895 | 35.565 | -1,970.769826 | -1,983.669528 | -1,995.524428 | -1,828.86745 |
gdb_17072 | C1CC1CC2COC2 | 6.0988 | 0.95883 | 0.92798 | 1.9228 | 74.82 | -0.2415 | 0.082 | 0.3235 | 1,302.3134 | 0.177584 | -348.967147 | -348.958911 | -348.957967 | -349.001083 | 29.848 | -1,864.886467 | -1,877.49375 | -1,888.756282 | -1,732.682871 |
gdb_31432 | COc1ccoc(=O)n1 | 3.06629 | 1.40998 | 0.97175 | 4.7842 | 67.81 | -0.2595 | -0.055 | 0.2045 | 1,131.3852 | 0.101328 | -473.885313 | -473.877645 | -473.876701 | -473.917942 | 27.706 | -1,488.758827 | -1,496.389964 | -1,504.093892 | -1,392.586171 |
gdb_91621 | CC1CC2CC1C(C)=C2 | 2.12193 | 1.86551 | 1.35259 | 0.2418 | 89.82 | -0.2207 | 0.0305 | 0.2512 | 1,097.3573 | 0.208141 | -351.181333 | -351.173043 | -351.172099 | -351.213558 | 33.893 | -2,231.775292 | -2,247.015603 | -2,260.056495 | -2,076.255971 |
gdb_48187 | C(COC(=O)C=O)C#N | 7.50823 | 0.58917 | 0.55004 | 3.3783 | 64.81 | -0.2813 | -0.0994 | 0.1819 | 1,826.7397 | 0.098207 | -473.860258 | -473.850878 | -473.849934 | -473.896692 | 30.501 | -1,473.036589 | -1,479.593431 | -1,487.297359 | -1,379.251604 |
gdb_104924 | CC1(C)CC1(CO)C=O | 2.01008 | 1.4897 | 1.00677 | 2.959 | 80.2 | -0.2468 | -0.0234 | 0.2234 | 1,253.97 | 0.179555 | -424.226472 | -424.216171 | -424.215227 | -424.261199 | 38.123 | -1,987.091335 | -1,999.291365 | -2,011.146265 | -1,846.000956 |
gdb_25395 | c1c(oc(=O)cn1)C=O | 3.74011 | 1.24492 | 0.93402 | 0.6803 | 68.61 | -0.2726 | -0.1202 | 0.1524 | 1,124.3857 | 0.07725 | -472.66938 | -472.662217 | -472.661273 | -472.701506 | 25.612 | -1,353.601546 | -1,359.77247 | -1,366.290406 | -1,270.484214 |
gdb_48476 | C1C(N=CN1)(C=O)C=O | 1.98652 | 1.75541 | 1.28462 | 2.8902 | 67.59 | -0.2321 | -0.0589 | 0.1732 | 1,018.3443 | 0.111754 | -453.964732 | -453.956321 | -453.955376 | -453.998666 | 29.554 | -1,526.324026 | -1,534.377477 | -1,542.673773 | -1,424.232704 |
gdb_9955 | CC1C(C)C1(O)CO | 3.01338 | 1.4534 | 1.29223 | 0.6917 | 71.31 | -0.2459 | 0.057 | 0.303 | 1,069.2031 | 0.174503 | -386.124862 | -386.114905 | -386.113961 | -386.159313 | 35.738 | -1,827.178196 | -1,838.704909 | -1,849.967441 | -1,695.041744 |
gdb_74931 | CC1=CC2CC3C2CC13 | 2.87836 | 1.72209 | 1.45888 | 0.2464 | 87.33 | -0.218 | 0.0281 | 0.2461 | 1,010.4763 | 0.185334 | -349.9352 | -349.928064 | -349.92712 | -349.966224 | 30.381 | -2,077.667239 | -2,091.85459 | -2,103.70949 | -1,934.765242 |
gdb_113815 | CCC1CC1C1CN1C | 3.87379 | 0.79762 | 0.7174 | 1.3321 | 91.58 | -0.2156 | 0.0857 | 0.3013 | 1,697.3393 | 0.216541 | -368.369375 | -368.359142 | -368.358198 | -368.40537 | 37.941 | -2,200.826548 | -2,215.735534 | -2,229.369422 | -2,040.679348 |
gdb_104755 | COC1(CO)CC1C#C | 2.86037 | 1.18183 | 0.95869 | 1.3884 | 78.71 | -0.2389 | 0.0412 | 0.2802 | 1,260.1589 | 0.156091 | -422.959061 | -422.949059 | -422.948114 | -422.993779 | 36.763 | -1,819.631145 | -1,830.241695 | -1,840.909976 | -1,691.906081 |
gdb_62092 | CC(NCC=O)C(N)=O | 3.67233 | 0.70098 | 0.65148 | 5.2172 | 73.93 | -0.231 | -0.0221 | 0.2089 | 1,712.7909 | 0.15652 | -456.37368 | -456.362957 | -456.362013 | -456.410948 | 36.961 | -1,782.257337 | -1,792.414198 | -1,803.083106 | -1,655.516207 |
gdb_26722 | c1c(c(c([nH]1)N)O)C=O | 3.34723 | 1.209 | 0.8924 | 3.4833 | 72.56 | -0.2056 | -0.0312 | 0.1744 | 1,214.8847 | 0.112817 | -453.983438 | -453.97458 | -453.973635 | -454.017154 | 31.73 | -1,538.06221 | -1,545.835164 | -1,554.13146 | -1,435.834091 |
gdb_130326 | NC1=NON=C1C1CO1 | 3.26437 | 1.4271 | 1.06044 | 4.1506 | 63.93 | -0.2386 | -0.035 | 0.2036 | 1,060.5762 | 0.101171 | -469.937226 | -469.929633 | -469.928689 | -469.969832 | 28.139 | -1,360.459592 | -1,368.137165 | -1,375.841093 | -1,263.912313 |
gdb_42495 | C#CC(=O)CNCC#N | 6.22929 | 0.66092 | 0.63187 | 5.9672 | 74.37 | -0.254 | -0.0769 | 0.1772 | 1,668.1118 | 0.110243 | -416.778996 | -416.769423 | -416.768479 | -416.814868 | 32.716 | -1,546.448867 | -1,553.77378 | -1,562.070704 | -1,445.829682 |
gdb_68198 | CC12CN(C1)C(C2)C#N | 3.62348 | 1.22451 | 1.13624 | 4.9198 | 79.36 | -0.2483 | 0.0203 | 0.2686 | 1,137.853 | 0.161319 | -382.055693 | -382.047878 | -382.046934 | -382.087772 | 30.913 | -1,856.069338 | -1,868.05225 | -1,878.721158 | -1,726.584111 |
gdb_31621 | Cn1cc(cc1OC)O | 2.5125 | 1.34616 | 0.88646 | 2.2535 | 76.56 | -0.1677 | 0.063 | 0.2308 | 1,286.0815 | 0.146384 | -439.09974 | -439.089942 | -439.088998 | -439.134859 | 34.64 | -1,759.304313 | -1,769.153694 | -1,779.229606 | -1,638.208253 |
gdb_114027 | OCC1NC1COC=O | 3.97622 | 0.69879 | 0.67434 | 3.2195 | 69.98 | -0.2666 | 0.0074 | 0.274 | 1,659.4968 | 0.146675 | -476.203677 | -476.194105 | -476.193161 | -476.239848 | 33.154 | -1,687.849863 | -1,697.840434 | -1,707.916346 | -1,567.157919 |
gdb_100866 | CC(CO)C(CO)C#C | 2.39689 | 1.01155 | 0.74556 | 2.0872 | 80.95 | -0.2586 | 0.0428 | 0.3014 | 1,521.1812 | 0.179212 | -424.183233 | -424.172171 | -424.171227 | -424.219495 | 39.944 | -1,959.958473 | -1,971.680969 | -1,983.535869 | -1,819.831321 |
gdb_22451 | COC(C)C(=NO)C#C | 1.98243 | 1.19767 | 1.08203 | 0.8164 | 79.64 | -0.2454 | -0.0383 | 0.2072 | 1,274.4979 | 0.143124 | -438.999261 | -438.988714 | -438.987769 | -439.035207 | 37.263 | -1,696.252836 | -1,705.632213 | -1,715.707497 | -1,575.675727 |
gdb_84369 | CC1C=CC(C)(O)C1C | 2.23029 | 1.57432 | 1.23786 | 1.1976 | 86.67 | -0.243 | 0.0162 | 0.2593 | 1,164.6678 | 0.204274 | -388.312086 | -388.302122 | -388.301177 | -388.345849 | 38.86 | -2,177.148123 | -2,191.337357 | -2,204.377621 | -2,022.337888 |
gdb_3702 | Cc1c(n[nH]n1)N | 3.71138 | 3.47428 | 1.81917 | 1.4768 | 55.55 | -0.212 | 0.0121 | 0.224 | 663.9821 | 0.103997 | -336.82739 | -336.820658 | -336.819714 | -336.857867 | 24.145 | -1,223.63753 | -1,230.966208 | -1,238.078395 | -1,137.52698 |
gdb_16467 | CC12OCC3C1OC23 | 3.16641 | 2.8929 | 1.84871 | 1.2016 | 63.67 | -0.2359 | 0.0747 | 0.3106 | 738.7763 | 0.130905 | -383.67686 | -383.670626 | -383.669682 | -383.70678 | 25.334 | -1,546.738149 | -1,557.046867 | -1,565.937414 | -1,438.500377 |
gdb_74497 | CC1=CC2(CC2C1)C#N | 3.41461 | 1.18002 | 1.00186 | 4.8319 | 83.68 | -0.2419 | 0.0004 | 0.2423 | 1,220.7204 | 0.148359 | -364.838934 | -364.830776 | -364.829832 | -364.871467 | 31.463 | -1,868.997906 | -1,879.877657 | -1,889.953569 | -1,746.791156 |
gdb_38757 | C1C2CCC3OC1C2O3 | 2.38241 | 2.29801 | 1.81541 | 1.5716 | 72.28 | -0.2481 | 0.0761 | 0.3242 | 866.1347 | 0.16369 | -423.036359 | -423.03009 | -423.029146 | -423.066667 | 26.858 | -1,868.136336 | -1,881.089377 | -1,891.758285 | -1,737.643957 |
gdb_7084 | C(C=O)C(CC=O)O | 6.94426 | 0.82877 | 0.78494 | 2.7535 | 62.77 | -0.2539 | -0.0367 | 0.2172 | 1,373.0494 | 0.126293 | -420.888576 | -420.879309 | -420.878365 | -420.923762 | 31.078 | -1,542.915992 | -1,551.320847 | -1,560.211395 | -1,437.726658 |
gdb_100014 | CC(O)(CO)C1(C)CO1 | 2.50861 | 1.24278 | 1.16276 | 2.5455 | 73.58 | -0.2547 | 0.0732 | 0.3278 | 1,196.1128 | 0.179843 | -461.346185 | -461.336214 | -461.33527 | -461.380341 | 38.189 | -1,925.536467 | -1,937.942947 | -1,949.797847 | -1,783.831757 |
gdb_88585 | CC1C(C)C1C1CC1O | 2.5845 | 1.05432 | 0.90114 | 1.4237 | 86.59 | -0.2325 | 0.0767 | 0.3092 | 1,425.8607 | 0.204433 | -388.260288 | -388.250064 | -388.24912 | -388.295797 | 38.275 | -2,144.644412 | -2,158.670493 | -2,171.711385 | -1,990.929807 |
gdb_90651 | OC1CC2C1C2(O)C#N | 3.78424 | 1.08797 | 1.02218 | 4.5878 | 70.28 | -0.2678 | 0.0115 | 0.2793 | 1,174.5033 | 0.123245 | -437.852768 | -437.844365 | -437.84342 | -437.885536 | 31.776 | -1,604.66978 | -1,613.617431 | -1,622.506723 | -1,495.469409 |
gdb_46952 | O=C1NCC2OC3C2C13 | 2.94472 | 1.85689 | 1.40327 | 4.0245 | 67.89 | -0.2333 | 0.0262 | 0.2594 | 914.2769 | 0.127155 | -437.882951 | -437.876307 | -437.875363 | -437.914014 | 26.568 | -1,623.609884 | -1,633.661323 | -1,642.551243 | -1,513.33961 |
gdb_105724 | NCC1(COC=N1)C#N | 2.41015 | 1.46468 | 1.1828 | 3.4218 | 69.24 | -0.2495 | -0.0128 | 0.2367 | 1,079.5246 | 0.125873 | -434.080289 | -434.071869 | -434.070925 | -434.113815 | 30.398 | -1,586.566145 | -1,595.502501 | -1,604.392421 | -1,477.481236 |
gdb_8134 | OC12CC1NC(=O)C2 | 4.36075 | 1.71894 | 1.44555 | 3.4726 | 61.08 | -0.2413 | 0.0244 | 0.2657 | 853.7791 | 0.119644 | -399.823936 | -399.817022 | -399.816078 | -399.854775 | 27.178 | -1,490.425491 | -1,499.418323 | -1,507.715874 | -1,389.141774 |
gdb_6892 | CCC1C(C)C1(C)C | 2.65787 | 1.39947 | 1.23438 | 0.0725 | 86 | -0.2495 | 0.0804 | 0.3299 | 1,193.937 | 0.221423 | -314.274749 | -314.264422 | -314.263478 | -314.309185 | 38.364 | -2,193.900103 | -2,208.750104 | -2,222.384619 | -2,035.524362 |
gdb_114917 | CC1=CCC(CO)C1O | 3.18379 | 1.07683 | 0.87461 | 0.895 | 80.78 | -0.2395 | 0.0198 | 0.2593 | 1,368.4127 | 0.181903 | -424.236877 | -424.227099 | -424.226155 | -424.271458 | 36.352 | -1,993.620566 | -2,006.148783 | -2,018.003683 | -1,852.438571 |
gdb_118525 | CCCC(CO)CC#N | 3.21963 | 0.74902 | 0.63817 | 4.4253 | 83.48 | -0.2673 | 0.0226 | 0.2899 | 1,781.0858 | 0.192742 | -404.369454 | -404.358597 | -404.357653 | -404.406199 | 38.487 | -2,064.542888 | -2,077.282576 | -2,089.730472 | -1,917.981259 |
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