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_57839 | CC(O)C(=O)C(=O)C=O | 2.53272 | 1.12437 | 1.03707 | 1.6701 | 63.29 | -0.2602 | -0.1248 | 0.1354 | 1,212.3257 | 0.107493 | -494.915745 | -494.905791 | -494.904847 | -494.951995 | 33.397 | -1,519.7835 | -1,526.868704 | -1,535.165628 | -1,419.249655 |
gdb_17870 | O=C1C2CC=CC1N2 | 3.3892 | 2.17311 | 2.02495 | 1.7161 | 66 | -0.2298 | -0.0088 | 0.221 | 744.2516 | 0.12133 | -362.652784 | -362.64667 | -362.645726 | -362.682842 | 24.344 | -1,519.701924 | -1,529.19739 | -1,537.494941 | -1,418.184145 |
gdb_41368 | C1CC23OCC12CC=C3 | 2.47295 | 1.87554 | 1.81295 | 1.9228 | 78.43 | -0.2402 | 0.0112 | 0.2514 | 914.5383 | 0.161189 | -385.858219 | -385.851207 | -385.850262 | -385.889359 | 28.907 | -1,893.027736 | -1,905.515165 | -1,916.183445 | -1,763.313468 |
gdb_47605 | O=C1NCCC2CCN12 | 2.33675 | 1.95296 | 1.15175 | 4.3993 | 75.96 | -0.228 | 0.0646 | 0.2926 | 1,064.4782 | 0.163211 | -419.246993 | -419.23927 | -419.238326 | -419.279363 | 29.846 | -1,839.435957 | -1,851.475972 | -1,862.14488 | -1,709.877311 |
gdb_55251 | NC(=O)C1OCC(=O)O1 | 3.30795 | 1.298 | 1.07266 | 1.3424 | 57.82 | -0.2577 | -0.0139 | 0.2438 | 1,075.7248 | 0.100754 | -511.020935 | -511.012837 | -511.011893 | -511.05517 | 28.78 | -1,437.187 | -1,444.547681 | -1,452.251609 | -1,341.766099 |
gdb_10895 | CC1C(=O)C2NC12C | 3.01274 | 1.93655 | 1.50849 | 3.9533 | 69.23 | -0.2307 | -0.015 | 0.2157 | 902.8934 | 0.141018 | -363.842594 | -363.834611 | -363.833667 | -363.874631 | 29.833 | -1,638.466787 | -1,648.566544 | -1,658.050088 | -1,524.819887 |
gdb_94767 | OC1CNC2(CC12)C#N | 3.82653 | 1.16452 | 1.03194 | 4.5751 | 72.99 | -0.2341 | 0.0178 | 0.2519 | 1,151.5021 | 0.137604 | -417.997263 | -417.989212 | -417.988268 | -418.029777 | 30.889 | -1,683.070754 | -1,693.127841 | -1,702.610757 | -1,566.973432 |
gdb_29202 | Cc1coc(=O)cc1N | 3.10791 | 1.37563 | 0.9597 | 6.5855 | 76.99 | -0.2136 | -0.0305 | 0.1831 | 1,170.0946 | 0.124966 | -437.958845 | -437.950693 | -437.949748 | -437.991207 | 31.42 | -1,671.234052 | -1,680.339208 | -1,689.2285 | -1,561.778912 |
gdb_108716 | CCC1=CC(=O)C(O)C1 | 3.34787 | 1.01788 | 0.8388 | 3.9079 | 80.36 | -0.241 | -0.0487 | 0.1922 | 1,395.5579 | 0.15881 | -423.070307 | -423.061219 | -423.060275 | -423.104816 | 33.434 | -1,889.439012 | -1,900.623105 | -1,911.292013 | -1,761.582798 |
gdb_91117 | OC1CC2C3COC1C23 | 2.79984 | 1.81201 | 1.45992 | 2.7864 | 73.13 | -0.2369 | 0.0677 | 0.3047 | 950.8741 | 0.162102 | -423.020205 | -423.013022 | -423.012078 | -423.051764 | 29.093 | -1,857.999556 | -1,870.379053 | -1,881.047961 | -1,728.29219 |
gdb_80479 | CC1C2CC(O)C(O)C12 | 2.07942 | 1.61609 | 1.48379 | 2.9324 | 77.16 | -0.2441 | 0.0486 | 0.2926 | 1,060.6444 | 0.183101 | -424.21813 | -424.208971 | -424.208026 | -424.251938 | 35.05 | -1,981.856655 | -1,994.7733 | -2,006.627572 | -1,840.189595 |
gdb_113641 | OCC1OC1C(=O)C#N | 2.51214 | 1.16961 | 0.97374 | 2.8521 | 64.32 | -0.2918 | -0.1045 | 0.1874 | 1,203.3446 | 0.098485 | -473.800878 | -473.791909 | -473.790965 | -473.835717 | 30.693 | -1,435.775105 | -1,442.589853 | -1,450.293781 | -1,340.989243 |
gdb_28175 | c1coc2c1cc([nH]2)N | 5.22625 | 1.26709 | 1.02411 | 1.7137 | 74.38 | -0.1771 | 0.0362 | 0.2133 | 1,095.3086 | 0.115455 | -416.835596 | -416.828236 | -416.827292 | -416.867239 | 28.568 | -1,581.965877 | -1,590.679467 | -1,598.976391 | -1,478.692956 |
gdb_2649 | CC#CCNC=O | 10.51744 | 0.95471 | 0.94442 | 4.0123 | 64.08 | -0.2463 | 0.0259 | 0.2722 | 1,211.6283 | 0.111948 | -324.577279 | -324.568791 | -324.567847 | -324.612808 | 27.213 | -1,376.169908 | -1,383.286487 | -1,390.99167 | -1,287.212349 |
gdb_11323 | CN=C1CCC(=O)O1 | 4.23273 | 1.54719 | 1.16112 | 2.4306 | 65.02 | -0.262 | -0.0087 | 0.2533 | 996.9918 | 0.11879 | -399.858087 | -399.850395 | -399.849451 | -399.891018 | 26.89 | -1,511.855551 | -1,520.360181 | -1,528.657732 | -1,411.884582 |
gdb_83324 | CC1C2COC1(C)C2=O | 2.22674 | 1.72644 | 1.46183 | 2.6362 | 75.41 | -0.2223 | -0.0161 | 0.2062 | 1,022.1619 | 0.158487 | -423.024716 | -423.016159 | -423.015215 | -423.057444 | 32.657 | -1,860.830249 | -1,872.347549 | -1,883.016457 | -1,731.856442 |
gdb_66141 | OC1(CCN2CC12)C=O | 3.08803 | 1.33654 | 1.23831 | 1.4937 | 71.38 | -0.2399 | -0.0418 | 0.1981 | 1,068.6704 | 0.147732 | -439.071804 | -439.063794 | -439.06285 | -439.10429 | 31.077 | -1,741.774221 | -1,752.745589 | -1,762.821501 | -1,619.025931 |
gdb_94170 | CC1C[NH2+]C1(C)C([O-])=O | 2.26861 | 1.41401 | 1.20496 | 4.9906 | 74.32 | -0.243 | 0.0209 | 0.2639 | 1,151.2137 | 0.170779 | -440.313686 | -440.304428 | -440.303484 | -440.347633 | 34.656 | -1,893.214733 | -1,905.180075 | -1,916.441979 | -1,758.012272 |
gdb_4947 | CCn1cc(nc1)N | 5.29384 | 1.30148 | 1.12796 | 3.2315 | 71.64 | -0.1812 | 0.0395 | 0.2206 | 1,079.0587 | 0.144116 | -360.082389 | -360.074344 | -360.0734 | -360.115083 | 29.573 | -1,628.065198 | -1,638.125422 | -1,647.608966 | -1,514.470381 |
gdb_102386 | CCC(CO)(OC)C#C | 1.77198 | 1.5351 | 1.09323 | 2.1917 | 80.27 | -0.2554 | 0.0371 | 0.2925 | 1,246.4628 | 0.178098 | -424.173086 | -424.161917 | -424.160973 | -424.209271 | 40.174 | -1,953.591139 | -1,965.246491 | -1,977.101391 | -1,813.415669 |
gdb_67213 | CC1(O)C2C3NC1C23O | 2.68096 | 1.71777 | 1.31813 | 2.255 | 71.32 | -0.2131 | 0.0694 | 0.2825 | 1,001.3375 | 0.146673 | -438.998336 | -438.990164 | -438.989219 | -439.030272 | 32.926 | -1,695.67239 | -1,706.542101 | -1,716.617385 | -1,572.57897 |
gdb_108450 | OCC12CCC1CC2=O | 2.3222 | 1.64141 | 1.19184 | 3.2875 | 75.29 | -0.2447 | -0.0282 | 0.2165 | 1,091.1751 | 0.159037 | -423.017009 | -423.008494 | -423.00755 | -423.050501 | 32.178 | -1,855.994037 | -1,867.537693 | -1,878.206601 | -1,727.499647 |
gdb_24253 | C1C2N1CC1=C2NC=C1 | 4.00571 | 1.55096 | 1.21999 | 2.5461 | 78.84 | -0.1901 | 0.0394 | 0.2295 | 999.6311 | 0.140207 | -380.873708 | -380.867135 | -380.86619 | -380.904393 | 27.197 | -1,742.214733 | -1,753.199905 | -1,762.682194 | -1,625.22572 |
gdb_38221 | C1C2NC11CN=COC21 | 3.28283 | 1.81078 | 1.45751 | 1.3124 | 72.21 | -0.2469 | 0.0174 | 0.2642 | 904.4537 | 0.139528 | -417.934357 | -417.928009 | -417.927064 | -417.964848 | 26.333 | -1,643.596673 | -1,654.722408 | -1,664.204696 | -1,526.2299 |
gdb_36292 | N#CCC1C2CN1CC2 | 3.91997 | 1.05022 | 0.99056 | 3.4358 | 78.75 | -0.2435 | 0.0322 | 0.2758 | 1,243.0526 | 0.162435 | -382.050087 | -382.042496 | -382.041552 | -382.082771 | 29.63 | -1,852.551523 | -1,864.674996 | -1,875.343904 | -1,723.445938 |
gdb_71637 | OC12CC3C1OCOC23 | 2.82323 | 1.7165 | 1.62264 | 1.2256 | 66.76 | -0.2376 | 0.0818 | 0.3194 | 907.9019 | 0.137715 | -458.911027 | -458.904143 | -458.903199 | -458.941979 | 28.031 | -1,653.156145 | -1,663.945535 | -1,673.428451 | -1,536.18282 |
gdb_133749 | OCC(O)CC(F)(F)F | 2.60398 | 0.95394 | 0.81859 | 2.0024 | 53.99 | -0.2672 | 0.0556 | 0.3228 | 1,363.4472 | 0.11868 | -606.525245 | -606.515551 | -606.514607 | -606.560879 | 34.095 | -1,475.209653 | -1,483.345935 | -1,492.235855 | -1,367.60943 |
gdb_88759 | CC1OC1C1CC2CN12 | 3.85811 | 1.05653 | 0.92827 | 3.215 | 79.18 | -0.2326 | 0.0744 | 0.307 | 1,311.7344 | 0.170802 | -403.076573 | -403.068086 | -403.067142 | -403.1103 | 32.202 | -1,881.100045 | -1,893.549823 | -1,904.811727 | -1,746.015555 |
gdb_87040 | CC1CC1(C#C)N1CC1 | 2.417 | 1.38151 | 1.11048 | 0.562 | 86.73 | -0.2382 | 0.0414 | 0.2796 | 1,204.9724 | 0.168624 | -365.934986 | -365.925559 | -365.924615 | -365.968904 | 35.911 | -1,928.928781 | -1,940.789328 | -1,952.051232 | -1,794.220168 |
gdb_42981 | O=C1C2CN2CC11CN1 | 2.84118 | 1.70775 | 1.2913 | 2.2699 | 73.05 | -0.244 | -0.0352 | 0.2088 | 987.7784 | 0.137973 | -417.978711 | -417.971468 | -417.970523 | -418.010367 | 28.448 | -1,671.429207 | -1,681.993321 | -1,691.47561 | -1,554.793482 |
gdb_74085 | C1CC12CC(=CC2=O)N | 2.96907 | 1.38602 | 1.02759 | 5.8247 | 82.44 | -0.2185 | -0.0092 | 0.2093 | 1,162.237 | 0.148794 | -401.990151 | -401.981937 | -401.980992 | -402.02272 | 32.188 | -1,827.212082 | -1,838.056065 | -1,848.131349 | -1,704.771898 |
gdb_43005 | O=C1C2OC2CC1C#N | 2.32672 | 1.7326 | 1.33024 | 5.6748 | 65.69 | -0.2687 | -0.0598 | 0.2089 | 967.3246 | 0.101457 | -436.698953 | -436.691616 | -436.690672 | -436.731244 | 27.034 | -1,508.492103 | -1,516.331573 | -1,524.035501 | -1,412.363372 |
gdb_81764 | OC1C2OC2(C#C)C1O | 3.39361 | 1.26947 | 1.0862 | 1.9904 | 68.78 | -0.2482 | 0.0044 | 0.2526 | 1,095.7137 | 0.109696 | -457.676358 | -457.667678 | -457.666734 | -457.711027 | 32.06 | -1,506.241856 | -1,514.127134 | -1,522.424058 | -1,404.971943 |
gdb_96159 | CC1COCC2CC2O1 | 2.5607 | 1.54933 | 1.06261 | 0.4772 | 78.83 | -0.2329 | 0.0854 | 0.3183 | 1,177.5464 | 0.18364 | -424.209425 | -424.201169 | -424.200224 | -424.241858 | 32.835 | -1,976.394189 | -1,989.877475 | -2,001.731747 | -1,833.864305 |
gdb_44599 | N=C1OC2C3COC1C23 | 3.00123 | 1.94061 | 1.54368 | 3.7448 | 68.13 | -0.2538 | 0.0111 | 0.2649 | 874.4227 | 0.127415 | -437.880349 | -437.874005 | -437.873061 | -437.911101 | 25.651 | -1,621.977106 | -1,632.216797 | -1,641.106717 | -1,511.511676 |
gdb_125890 | CC1CC1N1N=CN=N1 | 3.68593 | 1.19773 | 1.17473 | 2.8822 | 74.26 | -0.2734 | -0.024 | 0.2494 | 1,117.7481 | 0.13765 | -414.161938 | -414.154141 | -414.153197 | -414.195317 | 28.581 | -1,625.530689 | -1,635.746536 | -1,645.229452 | -1,509.615972 |
gdb_67673 | CC12C3COC(C13)C2=O | 2.62593 | 1.86145 | 1.36337 | 3.9493 | 71.97 | -0.2253 | -0.0045 | 0.2208 | 968.1254 | 0.136405 | -421.820724 | -421.813185 | -421.812241 | -421.852663 | 28.956 | -1,733.166053 | -1,743.545052 | -1,753.027968 | -1,617.068103 |
gdb_78737 | CC1C2N3C1CC23C=O | 4.72484 | 1.12566 | 1.03268 | 3.3535 | 77.59 | -0.2488 | -0.0308 | 0.218 | 1,182.2077 | 0.14754 | -401.90406 | -401.896179 | -401.895235 | -401.936431 | 30.096 | -1,773.189204 | -1,784.242148 | -1,794.31806 | -1,650.624774 |
gdb_61968 | OC(CCC#N)CC=O | 5.46227 | 0.56268 | 0.53011 | 2.0729 | 74.35 | -0.2578 | -0.0343 | 0.2235 | 1,959.3201 | 0.144825 | -439.107966 | -439.097762 | -439.096818 | -439.144708 | 34.942 | -1,764.466202 | -1,774.060814 | -1,784.136726 | -1,644.38859 |
gdb_107918 | CCC12CC3C1C2N3C | 2.88048 | 1.32044 | 1.17851 | 0.9049 | 85.91 | -0.2004 | 0.0869 | 0.2874 | 1,191.1695 | 0.194085 | -367.147224 | -367.138501 | -367.137557 | -367.180446 | 34.129 | -2,061.767416 | -2,075.846835 | -2,088.294731 | -1,913.251096 |
gdb_30419 | CN=C1OC(=O)OC=C1 | 3.02323 | 1.41678 | 0.97046 | 2.9169 | 70.52 | -0.2587 | -0.0493 | 0.2094 | 1,139.083 | 0.100396 | -473.875116 | -473.867112 | -473.866168 | -473.908768 | 28.106 | -1,482.360118 | -1,489.780412 | -1,497.48434 | -1,386.829403 |
gdb_10211 | CCN(CCO)C=O | 3.34776 | 1.31458 | 1.03313 | 5.2806 | 69.54 | -0.2453 | 0.013 | 0.2583 | 1,171.638 | 0.165055 | -402.223592 | -402.214454 | -402.21351 | -402.258125 | 32.383 | -1,740.527988 | -1,751.679451 | -1,762.348986 | -1,614.820365 |
gdb_63968 | CC1(C)CC2OCC2O1 | 3.04272 | 1.38129 | 1.37295 | 0.9701 | 77.44 | -0.2466 | 0.0818 | 0.3285 | 1,079.1083 | 0.182477 | -424.226037 | -424.217628 | -424.216684 | -424.258509 | 33.358 | -1,986.818368 | -2,000.205645 | -2,012.060545 | -1,844.312957 |
gdb_68824 | CC12CC1(C)C1(CC1)O2 | 2.55291 | 1.50248 | 1.25358 | 1.652 | 83.62 | -0.219 | 0.0819 | 0.3009 | 1,133 | 0.180181 | -387.046385 | -387.03724 | -387.036295 | -387.079573 | 35.636 | -2,010.760974 | -2,023.687032 | -2,035.541305 | -1,868.960883 |
gdb_102830 | OCC(NC=O)C1CC1 | 1.7055 | 1.49444 | 0.90525 | 4.1916 | 76.44 | -0.2444 | 0.0355 | 0.28 | 1,326.6762 | 0.170427 | -440.292535 | -440.282711 | -440.281767 | -440.327878 | 35.354 | -1,879.94229 | -1,891.552462 | -1,902.814366 | -1,745.615831 |
gdb_66157 | C1CC1(CCN2CC2)O | 4.25538 | 0.73581 | 0.7142 | 1.3535 | 83.38 | -0.2249 | 0.0683 | 0.2932 | 1,682.4736 | 0.19245 | -404.294823 | -404.284886 | -404.283941 | -404.33052 | 36.686 | -2,017.711264 | -2,031.02826 | -2,043.475528 | -1,870.492005 |
gdb_2678 | CCC#CCOC | 11.15078 | 0.82956 | 0.81874 | 0.9218 | 71.03 | -0.2421 | 0.0417 | 0.2839 | 1,447.2583 | 0.145974 | -309.680641 | -309.671565 | -309.67062 | -309.716034 | 29.903 | -1,589.292044 | -1,598.705934 | -1,608.189478 | -1,480.500809 |
gdb_117521 | C[NH2+]CC(C#C)C([O-])=O | 2.27671 | 1.16398 | 0.80701 | 6.2162 | 75.12 | -0.2529 | 0.0215 | 0.2743 | 1,403.38 | 0.14608 | -439.076384 | -439.066702 | -439.065758 | -439.111416 | 34.754 | -1,744.648212 | -1,754.570385 | -1,764.646297 | -1,623.49756 |
gdb_106972 | CC1=CCC2(CO)CC12 | 3.86775 | 1.04762 | 0.9362 | 1.7043 | 84.51 | -0.221 | 0.0262 | 0.2472 | 1,326.6875 | 0.182694 | -387.093549 | -387.084584 | -387.08364 | -387.126969 | 34.637 | -2,040.356809 | -2,053.395818 | -2,065.250718 | -1,898.702299 |
gdb_25541 | c1c([nH]c(=O)o1)CC=O | 3.9261 | 0.96982 | 0.82027 | 4.3415 | 65.08 | -0.2267 | -0.0492 | 0.1775 | 1,307.8861 | 0.100231 | -473.882725 | -473.874573 | -473.873629 | -473.917287 | 28.561 | -1,487.134834 | -1,494.462257 | -1,502.166185 | -1,392.175152 |
gdb_96811 | CN=C1OC(=O)CC1N | 2.20077 | 1.50794 | 0.92898 | 2.11 | 72.11 | -0.2575 | -0.0123 | 0.2451 | 1,230.8475 | 0.136089 | -455.191771 | -455.182799 | -455.181854 | -455.226039 | 32 | -1,668.450422 | -1,677.928946 | -1,687.411234 | -1,553.197727 |
gdb_43528 | N=C1NC(C#C)C11CN1 | 2.67873 | 1.43326 | 1.05345 | 2.0142 | 78.25 | -0.2427 | 0.0179 | 0.2606 | 1,127.5366 | 0.123943 | -396.852796 | -396.8444 | -396.843456 | -396.885778 | 31.742 | -1,580.488093 | -1,589.440136 | -1,598.330056 | -1,471.317842 |
gdb_44234 | O=C1NC2C1CC21CO1 | 4.03074 | 1.22244 | 1.13963 | 2.242 | 68.98 | -0.2512 | 0.0187 | 0.2699 | 1,073.4945 | 0.124741 | -437.86322 | -437.855917 | -437.854973 | -437.895217 | 28.282 | -1,611.228504 | -1,620.866415 | -1,629.756335 | -1,501.544323 |
gdb_94718 | CC1COC2(C)CC2O1 | 3.25132 | 1.29582 | 1.10641 | 0.4599 | 78.95 | -0.2244 | 0.0859 | 0.3103 | 1,194.1472 | 0.18163 | -424.212702 | -424.203849 | -424.202904 | -424.245718 | 34.562 | -1,978.450536 | -1,991.559199 | -2,003.413471 | -1,836.286489 |
gdb_67649 | OC12C3CC4OC(C13)C24 | 3.29808 | 1.77986 | 1.5877 | 2.1722 | 69.55 | -0.236 | 0.0726 | 0.3086 | 879.397 | 0.137861 | -421.773322 | -421.766931 | -421.765987 | -421.803655 | 27.159 | -1,703.420871 | -1,714.52025 | -1,724.003166 | -1,586.315142 |
gdb_40970 | C1COCOC12COC2 | 3.48344 | 1.27884 | 1.15542 | 1.3904 | 70.39 | -0.252 | 0.0653 | 0.3174 | 1,105.8006 | 0.160828 | -460.139231 | -460.131548 | -460.130604 | -460.171695 | 29.593 | -1,796.013589 | -1,808.078705 | -1,818.747613 | -1,666.618096 |
gdb_8248 | O=C1CC(CC#C)N1 | 5.82468 | 1.12126 | 0.99643 | 3.4194 | 67.86 | -0.2518 | 0.0317 | 0.2836 | 1,123.9462 | 0.1178 | -362.652891 | -362.644969 | -362.644024 | -362.685783 | 28.85 | -1,519.769067 | -1,528.129997 | -1,536.426921 | -1,420.029649 |
gdb_130692 | O=C1NCC2=C1N=NO2 | 2.14057 | 1.92886 | 1.02112 | 2.7239 | 69.51 | -0.2608 | -0.0836 | 0.1772 | 1,041.5656 | 0.077773 | -468.845815 | -468.838099 | -468.837155 | -468.878702 | 26.982 | -1,303.440987 | -1,309.264271 | -1,315.782207 | -1,220.440999 |
gdb_30878 | Cc1nc(c(o1)OC)N | 2.41675 | 1.42601 | 0.93863 | 2.6335 | 73.79 | -0.1844 | 0.0199 | 0.2042 | 1,249.3039 | 0.135131 | -455.169715 | -455.16026 | -455.159316 | -455.204357 | 33.237 | -1,654.610084 | -1,663.78552 | -1,673.268436 | -1,539.592076 |
gdb_51962 | O=CNCC(=O)C1CO1 | 3.12329 | 0.90468 | 0.74568 | 3.1023 | 67.52 | -0.2544 | -0.0471 | 0.2073 | 1,461.4914 | 0.122397 | -475.034681 | -475.025606 | -475.024661 | -475.070458 | 31.132 | -1,582.145972 | -1,590.671309 | -1,599.560602 | -1,474.577752 |
gdb_70892 | CC12CC3(C)CC1N2C3 | 3.2453 | 1.47067 | 1.37863 | 1.6426 | 84.62 | -0.2286 | 0.0797 | 0.3082 | 1,073.8994 | 0.196115 | -367.228709 | -367.220732 | -367.219787 | -367.260382 | 33.009 | -2,112.899987 | -2,127.447528 | -2,139.894796 | -1,963.411655 |
gdb_43099 | O=C1C2NC3CC2NC13 | 3.17195 | 1.92949 | 1.6713 | 3.3318 | 70.75 | -0.211 | 0 | 0.211 | 848.4396 | 0.141248 | -417.990829 | -417.984963 | -417.984019 | -418.020813 | 25.433 | -1,679.033361 | -1,690.461555 | -1,699.944471 | -1,561.348441 |
gdb_111628 | CCC1C2CC=C(C)C12 | 2.10404 | 1.46887 | 1.11397 | 0.1615 | 91.14 | -0.2155 | 0.03 | 0.2455 | 1,255.1089 | 0.206308 | -351.16785 | -351.158647 | -351.157703 | -351.201657 | 35.607 | -2,223.314588 | -2,237.981983 | -2,251.022875 | -2,068.787986 |
gdb_13293 | C#CCC1=CCCC1 | 4.71568 | 1.21918 | 1.08146 | 0.6115 | 79.51 | -0.2338 | 0.0238 | 0.2576 | 1,131.5943 | 0.153884 | -310.65375 | -310.645716 | -310.644771 | -310.686525 | 30.026 | -1,805.245502 | -1,816.203064 | -1,826.278976 | -1,685.940353 |
gdb_4014 | CCCC(=NO)CO | 3.7898 | 1.01894 | 0.86667 | 1.49 | 71.4 | -0.254 | -0.001 | 0.253 | 1,361.5638 | 0.163628 | -402.158833 | -402.149256 | -402.148312 | -402.19348 | 34.273 | -1,699.891133 | -1,710.767119 | -1,721.436655 | -1,574.255046 |
gdb_62687 | CC1(O)C2C3CN3C12C | 2.42161 | 1.74443 | 1.30772 | 2.4554 | 79.22 | -0.2141 | 0.0619 | 0.276 | 1,053.2217 | 0.168791 | -403.049711 | -403.04074 | -403.039796 | -403.082685 | 35.211 | -1,864.243898 | -1,876.389962 | -1,887.651866 | -1,728.686894 |
gdb_22832 | ON=C1CCOCC1O | 2.2665 | 1.51181 | 0.97539 | 2.2178 | 71.49 | -0.243 | -0.0029 | 0.2401 | 1,183.198 | 0.14804 | -476.183804 | -476.175297 | -476.174353 | -476.216799 | 32.513 | -1,675.379377 | -1,686.038244 | -1,696.114156 | -1,552.694464 |
gdb_114455 | OCC1CC2C3CC2C13 | 4.3669 | 1.11064 | 1.03287 | 1.2486 | 82.38 | -0.2623 | 0.0798 | 0.3422 | 1,222.074 | 0.184943 | -387.049835 | -387.042145 | -387.041201 | -387.082065 | 30.89 | -2,012.92588 | -2,026.764964 | -2,038.619864 | -1,870.524635 |
gdb_57072 | OC(C#C)C1OCC1O | 3.15089 | 1.18599 | 1.03354 | 1.1757 | 70.05 | -0.2599 | 0.0248 | 0.2846 | 1,177.0532 | 0.134587 | -458.896578 | -458.887824 | -458.886879 | -458.930198 | 32.823 | -1,644.089268 | -1,653.705216 | -1,663.187504 | -1,528.790137 |
gdb_105781 | CCC1(CCOC1)C=O | 2.18046 | 1.39314 | 1.12447 | 2.7786 | 77.9 | -0.2503 | -0.0263 | 0.224 | 1,211.1371 | 0.181972 | -424.242352 | -424.232846 | -424.231902 | -424.277712 | 34.333 | -1,997.056178 | -2,009.755077 | -2,021.609977 | -1,856.363012 |
gdb_52252 | O=CNCC1CC2OC12 | 4.39559 | 0.8675 | 0.86417 | 2.5867 | 72.36 | -0.2491 | 0.0286 | 0.2777 | 1,372.0383 | 0.147598 | -439.06654 | -439.057969 | -439.057025 | -439.101012 | 31.054 | -1,738.471014 | -1,749.090349 | -1,759.166261 | -1,616.968956 |
gdb_78782 | CC1C2C3N2C1C3(C)C | 2.57296 | 1.67174 | 1.28966 | 1.6963 | 84.86 | -0.2383 | 0.0731 | 0.3114 | 1,096.3043 | 0.194063 | -367.160231 | -367.151416 | -367.150471 | -367.193077 | 34.777 | -2,069.929425 | -2,083.951114 | -2,096.398382 | -1,921.177162 |
gdb_83856 | OC1C2CCOC(=N)C12 | 2.27017 | 1.80638 | 1.38647 | 3.2098 | 73.05 | -0.245 | 0.009 | 0.254 | 997.8762 | 0.149773 | -439.081672 | -439.073967 | -439.073023 | -439.113819 | 30.379 | -1,747.96648 | -1,759.129238 | -1,769.20515 | -1,625.005464 |
gdb_75224 | CC1=NCC2(CN12)C#C | 3.80653 | 1.2104 | 1.0907 | 1.2888 | 80.84 | -0.2417 | 0.0023 | 0.244 | 1,150.3846 | 0.135322 | -380.829102 | -380.820859 | -380.819914 | -380.861632 | 31.646 | -1,714.224066 | -1,724.161299 | -1,733.643587 | -1,598.392807 |
gdb_659 | C1CCOCC1 | 4.66273 | 4.48592 | 2.58971 | 1.3202 | 56.25 | -0.2429 | 0.0894 | 0.3324 | 545.362 | 0.146029 | -271.646263 | -271.640803 | -271.639858 | -271.67485 | 21.275 | -1,471.567591 | -1,482.361373 | -1,491.252548 | -1,367.632648 |
gdb_93832 | CC1CCC(C)C(O)C1 | 2.26362 | 1.28922 | 0.98676 | 1.3925 | 88.24 | -0.2575 | 0.0739 | 0.3314 | 1,346.2185 | 0.229944 | -389.522535 | -389.512745 | -389.5118 | -389.556307 | 38.649 | -2,308.864145 | -2,324.93967 | -2,339.165927 | -2,140.688595 |
gdb_68856 | CC12CC1(O)CN1CC21 | 2.42957 | 1.79409 | 1.40042 | 1.3376 | 77.9 | -0.2229 | 0.0724 | 0.2953 | 1,013.7982 | 0.171288 | -403.116056 | -403.107794 | -403.10685 | -403.148171 | 33.164 | -1,905.875982 | -1,918.46695 | -1,929.728854 | -1,769.779948 |
gdb_78354 | CC1C2C1C1(CC1)C2O | 2.58882 | 1.35188 | 1.08072 | 1.6849 | 83.31 | -0.2448 | 0.0736 | 0.3185 | 1,220.0819 | 0.181897 | -387.047575 | -387.038695 | -387.037751 | -387.080659 | 34.794 | -2,011.50771 | -2,024.600058 | -2,036.454958 | -1,869.642358 |
gdb_12173 | CC1C(CC1=O)C=O | 3.77843 | 1.37558 | 1.07348 | 0.6642 | 67.56 | -0.2551 | -0.0331 | 0.222 | 1,061.9619 | 0.127899 | -383.762021 | -383.753742 | -383.752798 | -383.795343 | 29.204 | -1,600.177443 | -1,609.202905 | -1,618.093452 | -1,494.074456 |
gdb_78355 | CC1C2C1C1(CN1)C2O | 2.73484 | 1.36542 | 1.11576 | 2.8877 | 79.56 | -0.2441 | 0.0759 | 0.32 | 1,176.1809 | 0.17111 | -403.091858 | -403.083322 | -403.082378 | -403.1247 | 33.418 | -1,890.69152 | -1,903.11055 | -1,914.372454 | -1,755.051684 |
gdb_29000 | C#Cc1cncnc1O | 3.08545 | 1.55326 | 1.03315 | 1.2709 | 77.02 | -0.2463 | -0.0521 | 0.1942 | 1,054.8165 | 0.090824 | -415.642528 | -415.635346 | -415.634402 | -415.674199 | 27.255 | -1,461.156589 | -1,468.20477 | -1,475.315702 | -1,371.2722 |
gdb_7449 | CC([NH3+])C(O)C([O-])=O | 3.01199 | 1.70444 | 1.14659 | 5.2593 | 60.91 | -0.2675 | 0.0164 | 0.2839 | 1,017.3947 | 0.141865 | -438.177357 | -438.168966 | -438.168022 | -438.210057 | 31.325 | -1,575.181877 | -1,585.024356 | -1,594.507899 | -1,461.438968 |
gdb_52018 | O=CCOC(C#C)C#N | 2.81888 | 0.8686 | 0.68818 | 3.4991 | 69.49 | -0.2727 | -0.0435 | 0.2292 | 1,524.2607 | 0.096196 | -436.636982 | -436.627297 | -436.626353 | -436.673151 | 32.259 | -1,469.604743 | -1,475.970821 | -1,483.674749 | -1,375.909491 |
gdb_119147 | CCOC1(CC1)C(C)C | 2.57654 | 1.0449 | 0.85882 | 0.8259 | 89.48 | -0.227 | 0.0865 | 0.3135 | 1,517.4736 | 0.226121 | -389.475311 | -389.464292 | -389.463348 | -389.511679 | 41.068 | -2,279.23066 | -2,294.534977 | -2,308.761861 | -2,112.684124 |
gdb_103471 | CCC1(O)C2CCC12O | 2.36027 | 1.47955 | 1.12341 | 2.1466 | 78.39 | -0.2157 | 0.0587 | 0.2744 | 1,180.0084 | 0.180924 | -424.195054 | -424.185639 | -424.184695 | -424.22868 | 36.644 | -1,967.376257 | -1,980.13226 | -1,991.98716 | -1,825.594991 |
gdb_10993 | OC1C2CC1(O)CC2 | 2.90297 | 2.36501 | 1.73656 | 2.3166 | 66.58 | -0.2493 | 0.0675 | 0.3168 | 815.7617 | 0.155129 | -384.928423 | -384.921254 | -384.92031 | -384.959134 | 29.169 | -1,704.253576 | -1,715.752678 | -1,725.829218 | -1,583.141201 |
gdb_72281 | CC12CC3OCCN1C23 | 3.16365 | 1.5923 | 1.34288 | 1.1227 | 78.3 | -0.2176 | 0.0879 | 0.3055 | 1,027.1405 | 0.173034 | -403.106511 | -403.099003 | -403.098059 | -403.138009 | 30.575 | -1,899.886409 | -1,912.950519 | -1,924.212423 | -1,763.403201 |
gdb_18043 | C1OC2COC=NC12 | 3.59393 | 2.40422 | 1.76951 | 1.6588 | 61.18 | -0.2521 | 0.0176 | 0.2697 | 747.372 | 0.121596 | -399.786074 | -399.779868 | -399.778924 | -399.816603 | 23.382 | -1,466.666746 | -1,476.103853 | -1,484.401405 | -1,365.1885 |
gdb_73163 | CC12CCC1CC2C#C | 2.40468 | 1.38944 | 1.26473 | 0.7431 | 88.3 | -0.25 | 0.0474 | 0.2974 | 1,150.6701 | 0.18174 | -349.904217 | -349.895328 | -349.894384 | -349.937514 | 34.939 | -2,058.225127 | -2,071.312455 | -2,083.167355 | -1,916.749458 |
gdb_125612 | Cc1nc([nH]n1)CC#C | 5.96977 | 0.92089 | 0.80572 | 2.2873 | 76.26 | -0.2494 | 0.0171 | 0.2665 | 1,380.9748 | 0.124389 | -396.935942 | -396.927232 | -396.926288 | -396.970236 | 31.189 | -1,632.662956 | -1,641.417962 | -1,650.307882 | -1,524.315997 |
gdb_77419 | CC1C2(C)C3OC3C12C | 1.91209 | 1.61825 | 1.60824 | 1.9174 | 82.26 | -0.2167 | 0.065 | 0.2817 | 1,084.3086 | 0.179651 | -387.017916 | -387.008363 | -387.007419 | -387.05191 | 35.961 | -1,992.89642 | -2,005.566455 | -2,017.421355 | -1,851.602101 |
gdb_96857 | CN=C1OC(C)C11CO1 | 2.44236 | 1.3833 | 0.98795 | 2.6428 | 76.56 | -0.2532 | 0.0075 | 0.2607 | 1,240.9189 | 0.145439 | -439.057386 | -439.048143 | -439.047199 | -439.091796 | 32.904 | -1,732.726797 | -1,742.924445 | -1,753.000357 | -1,611.185833 |
gdb_101283 | COC(C)C1CC1C#C | 2.1383 | 1.41866 | 0.99148 | 1.2497 | 85.33 | -0.2356 | 0.053 | 0.2886 | 1,278.8421 | 0.179458 | -387.034975 | -387.024643 | -387.023699 | -387.070512 | 37.865 | -2,003.601096 | -2,015.782301 | -2,027.637201 | -1,863.275024 |
gdb_61957 | CC(CC=O)OCC#N | 4.05476 | 0.74574 | 0.65465 | 0.7896 | 73.83 | -0.2552 | -0.0305 | 0.2248 | 1,632.4783 | 0.144044 | -439.094589 | -439.084318 | -439.083373 | -439.132068 | 34.777 | -1,756.072014 | -1,765.624583 | -1,775.699868 | -1,636.456876 |
gdb_6790 | [NH3+]CCCCC([O-])=O | 3.23437 | 1.35067 | 1.04731 | 6.9373 | 68.02 | -0.2354 | 0.0387 | 0.2741 | 1,139.6621 | 0.166706 | -402.237795 | -402.229107 | -402.228163 | -402.271817 | 31.467 | -1,749.440499 | -1,760.87434 | -1,771.543876 | -1,623.412219 |
gdb_21012 | Cn1ccc(n1)C#N | 6.34716 | 1.37879 | 1.14095 | 6.7239 | 68.17 | -0.2634 | -0.0274 | 0.236 | 978.8028 | 0.097455 | -357.681 | -357.673914 | -357.67297 | -357.713182 | 24.731 | -1,376.875228 | -1,383.983022 | -1,391.094582 | -1,289.70105 |
gdb_132679 | c1c(cnc(c1F)O)O | 3.11916 | 1.36669 | 0.95031 | 1.9283 | 65.05 | -0.2163 | -0.0266 | 0.1898 | 1,106.0443 | 0.089385 | -497.907516 | -497.900228 | -497.899284 | -497.939134 | 28.076 | -1,406.13158 | -1,413.112617 | -1,420.223549 | -1,316.097216 |
gdb_123412 | c1c(n[nH]n1)CC2CC2 | 4.80166 | 0.90101 | 0.84726 | 0.4632 | 77 | -0.257 | -0.0001 | 0.2568 | 1,385.1562 | 0.150435 | -398.123296 | -398.115318 | -398.114374 | -398.15738 | 29.399 | -1,749.886658 | -1,760.878105 | -1,770.954017 | -1,628.03696 |
gdb_102901 | NCC(OCC#N)C#N | 1.85988 | 1.25497 | 0.87071 | 3.6431 | 69.92 | -0.2611 | -0.0164 | 0.2446 | 1,330.1159 | 0.123375 | -434.062943 | -434.053197 | -434.052253 | -434.098798 | 33.276 | -1,575.681374 | -1,583.785653 | -1,592.675573 | -1,468.057933 |
gdb_44032 | O=C1CC23NC4C2NC134 | 3.22234 | 1.74859 | 1.55039 | 3.7555 | 70.19 | -0.2329 | -0.0477 | 0.1852 | 874.6848 | 0.112722 | -416.630082 | -416.6235 | -416.622556 | -416.661025 | 26.493 | -1,453.003992 | -1,462.205784 | -1,470.502708 | -1,349.291815 |
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