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_20020 | CCC1OC1C1CC1 | 4.99757 | 1.04669 | 0.96615 | 1.7902 | 76.48 | -0.2526 | 0.0889 | 0.3415 | 1,290.4519 | 0.176214 | -348.976177 | -348.9675 | -348.966555 | -349.010063 | 31.829 | -1,870.552873 | -1,882.883425 | -1,894.145329 | -1,738.317902 |
gdb_68162 | CC12CC(C1)C(=O)CN2 | 3.3591 | 1.40256 | 1.1911 | 2.9038 | 78.59 | -0.2159 | -0.0083 | 0.2075 | 1,093.0348 | 0.172231 | -403.158883 | -403.150747 | -403.149803 | -403.191504 | 32.281 | -1,932.75031 | -1,945.420345 | -1,956.682249 | -1,796.971795 |
gdb_44587 | N=C1OC2C3CC=C1C23 | 3.48425 | 1.77098 | 1.4163 | 3.2611 | 75.74 | -0.2396 | -0.0383 | 0.2013 | 911.9079 | 0.126777 | -400.698199 | -400.691879 | -400.690935 | -400.728701 | 26.094 | -1,644.352194 | -1,654.607574 | -1,663.497494 | -1,533.985911 |
gdb_31737 | CNc1nc(co1)CO | 6.24205 | 0.84512 | 0.75483 | 1.0518 | 72.72 | -0.1936 | 0.0396 | 0.2332 | 1,479.2841 | 0.136005 | -455.166962 | -455.157665 | -455.156721 | -455.201799 | 32.449 | -1,652.882551 | -1,662.157134 | -1,671.64005 | -1,537.986908 |
gdb_67393 | CC12C3OC1CC(=O)C23 | 2.77648 | 1.59167 | 1.41416 | 3.7064 | 72.01 | -0.2349 | -0.0121 | 0.2228 | 985.6478 | 0.136009 | -421.818281 | -421.810916 | -421.809972 | -421.849962 | 29.042 | -1,731.633048 | -1,742.121234 | -1,751.60415 | -1,615.373201 |
gdb_63807 | CC1(C)CC2C3CC2C13 | 3.14404 | 1.41231 | 1.37585 | 0.1106 | 88.93 | -0.286 | 0.0868 | 0.3728 | 1,100.3052 | 0.207381 | -351.131099 | -351.123116 | -351.122172 | -351.162881 | 33.356 | -2,200.253004 | -2,215.685961 | -2,228.726853 | -2,044.455697 |
gdb_35440 | C#CC12CN1CC2C#N | 2.50124 | 1.42851 | 1.10204 | 2.3943 | 77.34 | -0.2578 | -0.0056 | 0.2522 | 1,102.7742 | 0.112205 | -379.600485 | -379.592515 | -379.591571 | -379.633151 | 29.968 | -1,571.107461 | -1,579.438898 | -1,587.735822 | -1,468.732505 |
gdb_67538 | NC12C3NC3C1OC2=O | 2.54167 | 1.87087 | 1.52942 | 6.0289 | 64.32 | -0.2414 | 0.0059 | 0.2473 | 900.829 | 0.113396 | -453.890322 | -453.883148 | -453.882204 | -453.921696 | 28.237 | -1,479.631081 | -1,488.460761 | -1,496.757685 | -1,375.933337 |
gdb_70546 | CC12CC1COC(=N)O2 | 2.77639 | 1.62454 | 1.20828 | 4.4454 | 73.79 | -0.2401 | 0.0478 | 0.288 | 1,058.1117 | 0.148054 | -439.089962 | -439.081966 | -439.081022 | -439.122472 | 31.007 | -1,753.16853 | -1,764.148682 | -1,774.224594 | -1,630.435299 |
gdb_50300 | N=C1C2NC2CN1C=O | 3.28725 | 1.46252 | 1.10963 | 5.5963 | 71.3 | -0.2463 | -0.0231 | 0.2232 | 1,058.7586 | 0.126907 | -434.077664 | -434.070272 | -434.069328 | -434.109727 | 28.019 | -1,584.918934 | -1,594.500369 | -1,603.390289 | -1,474.915979 |
gdb_124150 | CC#Cc1nccnn1 | 5.95461 | 0.87313 | 0.7651 | 2.1379 | 85.52 | -0.2354 | -0.0713 | 0.1641 | 1,437.844 | 0.101038 | -395.713508 | -395.705393 | -395.704449 | -395.748524 | 27.876 | -1,493.426239 | -1,500.777507 | -1,508.481435 | -1,398.903304 |
gdb_50976 | O=CCC(OC=O)C#C | 1.92455 | 1.09115 | 0.7211 | 3.4396 | 69.91 | -0.2638 | -0.0418 | 0.222 | 1,467.6901 | 0.107744 | -457.747178 | -457.737321 | -457.736376 | -457.783995 | 32.762 | -1,550.682043 | -1,557.828743 | -1,566.12504 | -1,450.76002 |
gdb_79213 | CC1C2C3OC1(C#C)C23 | 2.67748 | 1.67142 | 1.32417 | 1.7758 | 78.41 | -0.237 | 0.0156 | 0.2526 | 1,009.1377 | 0.134324 | -384.58881 | -384.580999 | -384.580055 | -384.620781 | 31.01 | -1,724.313783 | -1,734.522727 | -1,744.005643 | -1,608.491937 |
gdb_31363 | CNC1=NC(=N)N=CO1 | 4.08281 | 1.21405 | 0.94226 | 6.0614 | 74.17 | -0.2291 | -0.0291 | 0.1999 | 1,190.6643 | 0.11435 | -450.160512 | -450.15227 | -450.151326 | -450.19436 | 28.979 | -1,488.302628 | -1,496.4615 | -1,504.758424 | -1,385.797151 |
gdb_97564 | CC(C#CCO)C(N)=O | 3.04089 | 0.78181 | 0.66144 | 2.4619 | 77.83 | -0.2419 | 0.0201 | 0.262 | 1,675.7633 | 0.14544 | -439.088467 | -439.077749 | -439.076805 | -439.12625 | 37.051 | -1,752.230404 | -1,761.502477 | -1,771.578389 | -1,632.806028 |
gdb_128145 | CNc1cnoc1NC | 2.35801 | 1.36544 | 0.91737 | 3.7045 | 77.34 | -0.1981 | 0.0188 | 0.2169 | 1,291.3402 | 0.14799 | -435.242126 | -435.232767 | -435.231823 | -435.277081 | 33.001 | -1,687.777699 | -1,697.90193 | -1,707.977842 | -1,566.218538 |
gdb_58738 | CC(C)C12CC(C)(C1)C2 | 3.40817 | 1.05252 | 0.96136 | 0.0565 | 93.74 | -0.2796 | 0.0846 | 0.3642 | 1,401.7021 | 0.228128 | -352.328969 | -352.31912 | -352.318176 | -352.36322 | 38.559 | -2,324.07559 | -2,340.11472 | -2,354.341604 | -2,156.456641 |
gdb_80010 | CN1C2C=CC1C1CC21 | 2.46196 | 2.09861 | 1.65477 | 0.7398 | 81.55 | -0.1948 | 0.02 | 0.2149 | 926.7939 | 0.173053 | -365.964068 | -365.956726 | -365.955782 | -365.995942 | 30.33 | -1,947.177997 | -1,960.346901 | -1,971.608805 | -1,811.186757 |
gdb_64515 | OC1(C2CO2)C2COC12 | 4.40316 | 1.11288 | 1.09307 | 2.0572 | 68.66 | -0.2345 | 0.0601 | 0.2946 | 1,140.5777 | 0.135053 | -458.877482 | -458.869668 | -458.868724 | -458.909854 | 30.059 | -1,632.106356 | -1,642.312162 | -1,651.795078 | -1,516.024093 |
gdb_41963 | C1CC2OCOC1C=C2 | 2.1932 | 2.11004 | 1.82376 | 1.9718 | 74.14 | -0.2502 | -0.0081 | 0.2421 | 900.0914 | 0.163242 | -423.028834 | -423.021929 | -423.020985 | -423.059978 | 28.422 | -1,863.414331 | -1,875.968276 | -1,886.637184 | -1,733.446549 |
gdb_91400 | OC1CC2OC(C1)C2=O | 3.22567 | 1.44036 | 1.3731 | 0.3618 | 67.02 | -0.258 | -0.0309 | 0.2271 | 981.7768 | 0.13732 | -458.962231 | -458.955022 | -458.954078 | -458.993754 | 28.832 | -1,685.287116 | -1,695.872565 | -1,705.355481 | -1,568.672099 |
gdb_96412 | OC1CCCCC1C#C | 2.00961 | 1.5977 | 1.17687 | 1.5473 | 83.01 | -0.2528 | 0.0458 | 0.2986 | 1,159.3456 | 0.183581 | -387.081917 | -387.073104 | -387.07216 | -387.114872 | 35.026 | -2,033.057624 | -2,046.192015 | -2,058.046915 | -1,891.111323 |
gdb_96207 | CN1CCCN=C1C#N | 2.73739 | 1.45796 | 0.99193 | 5.5904 | 81.17 | -0.2303 | -0.0323 | 0.198 | 1,179.1999 | 0.14938 | -398.153276 | -398.144564 | -398.143619 | -398.187014 | 31.435 | -1,768.699377 | -1,779.230233 | -1,789.305518 | -1,646.632562 |
gdb_25141 | c1c[nH]c(=O)cc1C#N | 3.60994 | 1.21336 | 0.90813 | 5.001 | 75.89 | -0.2422 | -0.0835 | 0.1587 | 1,163.0881 | 0.092058 | -415.692885 | -415.68586 | -415.684916 | -415.724596 | 26.425 | -1,492.75606 | -1,499.90276 | -1,507.013692 | -1,402.896771 |
gdb_3851 | c1c(c([nH]n1)N)N | 3.87834 | 3.26989 | 1.79682 | 2.3237 | 55.73 | -0.1981 | 0.0405 | 0.2386 | 662.9094 | 0.105077 | -336.822591 | -336.815977 | -336.815033 | -336.852707 | 24.543 | -1,220.626114 | -1,228.028838 | -1,235.141025 | -1,134.289033 |
gdb_43104 | O=C1C2CC3CCC1C23 | 2.74873 | 1.80858 | 1.40455 | 3.0896 | 77.65 | -0.2311 | -0.0156 | 0.2155 | 972.3511 | 0.161969 | -385.899283 | -385.892217 | -385.891272 | -385.931166 | 28.322 | -1,918.795765 | -1,931.249309 | -1,941.917589 | -1,789.547736 |
gdb_106962 | CC1(O)CC2(CO)NC12 | 3.49522 | 1.06794 | 0.99298 | 0.9933 | 75.44 | -0.2226 | 0.0555 | 0.2781 | 1,274.7483 | 0.169101 | -440.234604 | -440.224978 | -440.224034 | -440.268783 | 36.335 | -1,843.590067 | -1,855.324485 | -1,866.586389 | -1,708.533187 |
gdb_12691 | CC1CCN(C)C1=O | 3.15268 | 1.93234 | 1.27277 | 3.4932 | 72.85 | -0.2339 | 0.0366 | 0.2706 | 990.3921 | 0.16653 | -365.122338 | -365.113938 | -365.112994 | -365.155053 | 30.565 | -1,813.666045 | -1,825.281236 | -1,835.950772 | -1,687.073634 |
gdb_34967 | N#CC1C2OC3CN1C23 | 3.28415 | 1.62431 | 1.55032 | 4.3855 | 68.12 | -0.2389 | -0.0005 | 0.2384 | 888.657 | 0.114431 | -416.736646 | -416.730149 | -416.729204 | -416.767618 | 25.507 | -1,519.873861 | -1,529.128991 | -1,537.425288 | -1,416.179881 |
gdb_37016 | C1C23CC=CC12C=CC3 | 3.13473 | 1.77271 | 1.50752 | 0.2719 | 83.99 | -0.2164 | 0.0123 | 0.2287 | 946.0142 | 0.162159 | -348.758801 | -348.752111 | -348.751166 | -348.7893 | 28.781 | -1,967.317899 | -1,980.008013 | -1,990.676294 | -1,837.457421 |
gdb_30313 | CC1COC2=C1NC=N2 | 3.08519 | 1.61234 | 1.10966 | 4.8044 | 74.44 | -0.1883 | 0.0252 | 0.2135 | 1,068.9639 | 0.1389 | -418.03412 | -418.026591 | -418.025647 | -418.066304 | 28.73 | -1,706.198854 | -1,716.5835 | -1,726.066416 | -1,589.894453 |
gdb_51236 | O=CCC12CCC1OC2 | 3.33888 | 1.10728 | 0.96376 | 1.019 | 75.51 | -0.2479 | -0.0294 | 0.2185 | 1,246.4618 | 0.158216 | -422.997877 | -422.989274 | -422.98833 | -423.032458 | 31.285 | -1,843.988535 | -1,855.47697 | -1,866.145878 | -1,716.177502 |
gdb_43955 | O=C1NC23CN(CC2)C13 | 3.44846 | 1.48058 | 1.43421 | 3.4459 | 72.89 | -0.2401 | -0.0114 | 0.2287 | 958.5215 | 0.138318 | -417.897505 | -417.890834 | -417.88989 | -417.928374 | 27.59 | -1,620.471711 | -1,631.394761 | -1,640.877677 | -1,503.342137 |
gdb_133857 | CC1C2C3C4=CCC13C24 | 3.60121 | 1.65672 | 1.41282 | 1.5261 | 85.67 | -0.2014 | -0.0515 | 0.1498 | 971.536 | 0.158963 | -348.60836 | -348.601028 | -348.600084 | -348.639441 | 30.453 | -1,872.914817 | -1,885.202071 | -1,895.870979 | -1,743.41955 |
gdb_33277 | C#CC#CC1(CN1)C#N | 3.41449 | 0.84271 | 0.71003 | 4.8736 | 88.12 | -0.257 | -0.0492 | 0.2078 | 1,501.9686 | 0.087588 | -378.391085 | -378.382453 | -378.381509 | -378.424905 | 31.027 | -1,440.049696 | -1,446.188617 | -1,453.299549 | -1,351.769848 |
gdb_61043 | OC(C=O)C1CCC1=O | 2.87936 | 1.16822 | 0.8732 | 2.5056 | 69.8 | -0.2536 | -0.0415 | 0.2121 | 1,278.3917 | 0.133457 | -458.975836 | -458.966912 | -458.965967 | -459.010332 | 32.058 | -1,693.824376 | -1,703.333647 | -1,712.815936 | -1,579.074943 |
gdb_101756 | CCC(C)OCC#CC | 2.87338 | 0.65668 | 0.56288 | 0.763 | 92.64 | -0.2398 | 0.0433 | 0.2831 | 2,073.7559 | 0.201636 | -388.267209 | -388.255258 | -388.254314 | -388.306699 | 40.778 | -2,148.987402 | -2,161.929775 | -2,174.970667 | -1,997.77091 |
gdb_47000 | O=C1NCC2CCC1O2 | 2.6347 | 1.82004 | 1.42969 | 3.8123 | 70.5 | -0.2318 | 0.027 | 0.2587 | 956.6331 | 0.151835 | -439.137076 | -439.129957 | -439.129013 | -439.168707 | 28.169 | -1,782.732989 | -1,794.263467 | -1,804.339379 | -1,659.448178 |
gdb_75551 | CC1=CCCCC1C#N | 2.48792 | 1.3994 | 0.96579 | 4.1018 | 85.65 | -0.2494 | 0.0079 | 0.2573 | 1,246.355 | 0.172485 | -366.057931 | -366.049222 | -366.048278 | -366.091306 | 33.132 | -2,006.077875 | -2,018.388974 | -2,029.650878 | -1,871.028525 |
gdb_78463 | CC1C2C1C1OC2C=C1 | 3.46557 | 1.45205 | 1.4171 | 1.7079 | 77.54 | -0.2329 | 0.0092 | 0.2421 | 1,013.4282 | 0.161343 | -385.85972 | -385.852769 | -385.851825 | -385.890631 | 29.229 | -1,893.969627 | -1,906.495334 | -1,917.164242 | -1,764.111659 |
gdb_80731 | CC1C2CC(CC12)C#C | 3.58839 | 1.02839 | 1.02642 | 0.8611 | 88.51 | -0.2552 | 0.0548 | 0.31 | 1,291.0634 | 0.182996 | -349.924172 | -349.915168 | -349.914224 | -349.957999 | 34.536 | -2,070.74707 | -2,083.762234 | -2,095.617134 | -1,929.60398 |
gdb_107911 | CC1C2C3N1CC23CO | 4.66915 | 1.07714 | 0.9999 | 2.9175 | 79.45 | -0.2198 | 0.0701 | 0.2898 | 1,249.6008 | 0.170826 | -403.066689 | -403.058186 | -403.057242 | -403.099674 | 32.812 | -1,874.897746 | -1,887.337484 | -1,898.599388 | -1,739.347644 |
gdb_130383 | NC=[NH+]C1=NOC=C1[O-] | 3.63054 | 1.11158 | 0.85102 | 9.4352 | 83.93 | -0.1562 | -0.0661 | 0.0901 | 1,255.7317 | 0.100077 | -469.951243 | -469.943023 | -469.942079 | -469.984579 | 29.533 | -1,369.255386 | -1,376.53951 | -1,384.243438 | -1,273.166188 |
gdb_23629 | c1coc(nc1=O)F | 4.06998 | 1.98402 | 1.33382 | 4.7406 | 50.51 | -0.2677 | -0.0559 | 0.2118 | 791.2608 | 0.061007 | -458.608473 | -458.60266 | -458.601716 | -458.638804 | 21.092 | -1,122.670077 | -1,127.910404 | -1,133.242976 | -1,054.326189 |
gdb_102759 | OCC(CC1CN1)C=O | 2.65878 | 0.89862 | 0.74875 | 4.5409 | 75.66 | -0.2402 | -0.0244 | 0.2158 | 1,544.1773 | 0.169079 | -440.254545 | -440.244392 | -440.243448 | -440.290963 | 35.436 | -1,856.103224 | -1,867.506945 | -1,878.768849 | -1,722.451337 |
gdb_83070 | OC1C2OC=NC12C#N | 2.95824 | 1.52978 | 1.2952 | 3.4162 | 63 | -0.2696 | -0.0144 | 0.2552 | 955.4334 | 0.089689 | -452.734919 | -452.727646 | -452.726702 | -452.766651 | 27.086 | -1,382.45692 | -1,389.447371 | -1,396.558303 | -1,292.354786 |
gdb_22483 | CCC(=NO)CCC#C | 3.23156 | 0.73276 | 0.64044 | 0.7424 | 85.4 | -0.2441 | 0.0065 | 0.2506 | 1,757.0647 | 0.167736 | -403.082515 | -403.071844 | -403.0709 | -403.119002 | 38.271 | -1,884.828703 | -1,895.908002 | -1,907.169906 | -1,751.476138 |
gdb_15407 | CCCN1CC1C=O | 4.55089 | 0.93973 | 0.83056 | 3.0036 | 75.14 | -0.2393 | -0.0292 | 0.2101 | 1,399.1681 | 0.163585 | -365.042499 | -365.03349 | -365.032546 | -365.076819 | 31.876 | -1,763.566354 | -1,774.799392 | -1,785.468928 | -1,637.981095 |
gdb_84348 | CC1C=CC(C#C)C1C | 2.08602 | 1.53588 | 1.26539 | 0.6374 | 88.73 | -0.2452 | 0.0163 | 0.2615 | 1,147.7977 | 0.181786 | -349.9377 | -349.92841 | -349.927466 | -349.971238 | 36.083 | -2,079.236011 | -2,092.071708 | -2,103.926608 | -1,937.911572 |
gdb_124342 | CC(=O)n1c(ncn1)N | 2.821 | 1.69339 | 1.06545 | 0.9178 | 69.36 | -0.2315 | -0.0386 | 0.193 | 1,057.9062 | 0.113716 | -450.193209 | -450.185002 | -450.184058 | -450.226139 | 29.876 | -1,508.82029 | -1,517.001125 | -1,525.298049 | -1,405.738759 |
gdb_20291 | C1CC1C1C2CC1O2 | 5.15403 | 1.45694 | 1.3723 | 2.0851 | 71.03 | -0.2326 | 0.081 | 0.3136 | 952.5112 | 0.154502 | -347.710107 | -347.703237 | -347.702293 | -347.741494 | 27.027 | -1,703.934174 | -1,715.621529 | -1,725.698068 | -1,583.502019 |
gdb_20625 | Cc1c(onn1)C#N | 3.57019 | 1.99555 | 1.29033 | 2.658 | 60.63 | -0.2946 | -0.0898 | 0.2048 | 850.7046 | 0.071722 | -393.572742 | -393.565883 | -393.564939 | -393.604221 | 23.721 | -1,172.609126 | -1,178.081632 | -1,184.007199 | -1,098.108747 |
gdb_74891 | CC1=CC2OC2CC1=O | 2.78273 | 1.58856 | 1.12549 | 3.2496 | 75.51 | -0.2463 | -0.0597 | 0.1865 | 1,078.9188 | 0.135938 | -421.84826 | -421.840336 | -421.839392 | -421.880862 | 30.026 | -1,750.445141 | -1,760.582549 | -1,770.065465 | -1,634.763229 |
gdb_54953 | CC(=O)N1CC1(C)C#N | 3.08963 | 1.08933 | 1.02419 | 5.1235 | 75.18 | -0.2657 | -0.0105 | 0.2551 | 1,236.5098 | 0.133278 | -418.0262 | -418.016533 | -418.015588 | -418.061215 | 33.891 | -1,701.228982 | -1,710.272014 | -1,719.754303 | -1,586.70106 |
gdb_97322 | CC(=O)C(=O)OC=NC | 4.78537 | 0.75344 | 0.6562 | 2.447 | 72.94 | -0.2597 | -0.0856 | 0.1741 | 1,678.5696 | 0.119859 | -475.060832 | -475.050706 | -475.049762 | -475.097606 | 33.569 | -1,598.55596 | -1,606.421785 | -1,615.311705 | -1,491.613366 |
gdb_10011 | CN=C(C#C)OC=O | 3.4256 | 1.36361 | 0.98907 | 4.4305 | 66.33 | -0.2744 | -0.0567 | 0.2177 | 1,106.4082 | 0.091959 | -398.582726 | -398.574118 | -398.573174 | -398.616468 | 28.943 | -1,339.406665 | -1,345.559391 | -1,352.670951 | -1,253.315568 |
gdb_41960 | C1CC2CCCC1C=C2 | 2.07032 | 1.94759 | 1.65 | 0.0761 | 88.07 | -0.2339 | 0.0251 | 0.2591 | 1,015.4597 | 0.211375 | -351.182428 | -351.175007 | -351.174063 | -351.213934 | 31.403 | -2,232.462414 | -2,248.24803 | -2,261.288922 | -2,076.491914 |
gdb_78374 | CC1C2C1C1C(C)CC21 | 2.70265 | 1.37665 | 1.16517 | 0.1502 | 88.91 | -0.2274 | 0.0824 | 0.3098 | 1,204.3088 | 0.206581 | -351.106532 | -351.09799 | -351.097046 | -351.139081 | 34.54 | -2,184.836991 | -2,199.91917 | -2,212.960062 | -2,029.520983 |
gdb_47580 | N=C1OCCC2CCC12 | 2.28254 | 1.91053 | 1.18545 | 3.1963 | 79.42 | -0.2478 | 0.0289 | 0.2767 | 1,074.3012 | 0.174019 | -403.15968 | -403.152012 | -403.151068 | -403.192128 | 30.339 | -1,933.250435 | -1,946.214143 | -1,957.476047 | -1,797.363361 |
gdb_112370 | CCC1OC(=O)CC1=O | 2.19446 | 1.45039 | 0.9224 | 1.8739 | 69.21 | -0.2599 | -0.0493 | 0.2105 | 1,244.2379 | 0.134436 | -459.033615 | -459.024888 | -459.023944 | -459.068026 | 31.361 | -1,730.081219 | -1,739.714109 | -1,749.197025 | -1,615.278447 |
gdb_10850 | CC1=NCC(O)CO1 | 4.89116 | 1.46661 | 1.1822 | 2.3441 | 66.07 | -0.2416 | 0.03 | 0.2716 | 1,006.9863 | 0.142545 | -401.017444 | -401.009452 | -401.008508 | -401.049659 | 29.388 | -1,611.510883 | -1,621.604365 | -1,631.087909 | -1,497.719656 |
gdb_46764 | O=C1CCC2C=CCC12 | 2.45011 | 1.854 | 1.26694 | 2.6864 | 79.16 | -0.2339 | -0.0143 | 0.2196 | 1,026.1628 | 0.161702 | -385.941491 | -385.934144 | -385.9332 | -385.973585 | 29.24 | -1,945.281665 | -1,957.558879 | -1,968.227787 | -1,816.166041 |
gdb_108956 | COC1=NC2C(C)C2N1 | 3.27629 | 1.22701 | 1.16769 | 1.5235 | 75.92 | -0.2057 | 0.0545 | 0.2602 | 1,161.056 | 0.160061 | -419.206239 | -419.197425 | -419.196481 | -419.239874 | 32.561 | -1,813.862455 | -1,825.217858 | -1,835.886766 | -1,685.097608 |
gdb_21282 | COC1=NNC(=N)N1 | 6.93086 | 1.35847 | 1.14584 | 2.5649 | 61.22 | -0.1944 | 0.049 | 0.2434 | 991.4388 | 0.108664 | -412.043696 | -412.036142 | -412.035197 | -412.07553 | 27.346 | -1,318.847588 | -1,326.549006 | -1,334.252934 | -1,224.205426 |
gdb_26316 | CC(C)c1cc([nH]c1)O | 3.86406 | 0.95974 | 0.81917 | 0.982 | 81.96 | -0.1792 | 0.0647 | 0.2439 | 1,434.8206 | 0.17053 | -403.190677 | -403.181065 | -403.180121 | -403.225123 | 36.248 | -1,952.701331 | -1,964.445162 | -1,975.707066 | -1,818.068021 |
gdb_117434 | COCC(=O)CCC#N | 6.51684 | 0.55863 | 0.52116 | 4.2863 | 74.84 | -0.2666 | -0.031 | 0.2355 | 2,031.4894 | 0.144194 | -439.102835 | -439.092299 | -439.091355 | -439.141479 | 34.64 | -1,761.246453 | -1,770.632733 | -1,780.708645 | -1,642.362363 |
gdb_82387 | OC1C2NC2CC2OC12 | 2.35549 | 2.03036 | 1.35223 | 3.3915 | 70.19 | -0.2404 | 0.0639 | 0.3043 | 968.9559 | 0.150136 | -439.046307 | -439.038978 | -439.038034 | -439.077907 | 29.372 | -1,725.774624 | -1,737.173325 | -1,747.249237 | -1,602.470361 |
gdb_75697 | CN1C(=N)C2NC2C1=O | 2.22029 | 2.10095 | 1.18016 | 1.1932 | 71.97 | -0.2525 | -0.0226 | 0.2299 | 1,012.7943 | 0.126292 | -434.088468 | -434.08074 | -434.079796 | -434.120688 | 29.073 | -1,591.698541 | -1,601.069133 | -1,609.959053 | -1,481.794105 |
gdb_10127 | OCC(OC=N)C=O | 2.94136 | 1.51281 | 1.17344 | 3.9123 | 60.67 | -0.26 | -0.042 | 0.218 | 1,026.5032 | 0.116283 | -436.926885 | -436.918202 | -436.917258 | -436.960795 | 29.594 | -1,418.351063 | -1,426.233203 | -1,434.530755 | -1,318.738401 |
gdb_66957 | CC12C3CC(C13)C2C#C | 2.50904 | 1.69089 | 1.26727 | 0.834 | 84.9 | -0.2423 | 0.0462 | 0.2885 | 1,058.9926 | 0.15884 | -348.676136 | -348.668081 | -348.667137 | -348.708298 | 32.272 | -1,915.444867 | -1,927.278432 | -1,937.94734 | -1,786.627937 |
gdb_99037 | CN=C(N)NC(=O)CO | 5.25322 | 0.74499 | 0.65861 | 1.9202 | 75.08 | -0.231 | -0.0132 | 0.2178 | 1,666.3935 | 0.146523 | -472.445339 | -472.435202 | -472.434258 | -472.480991 | 35.879 | -1,678.619833 | -1,688.255234 | -1,698.331146 | -1,557.242022 |
gdb_10195 | CNCC(NC)C#N | 2.96963 | 1.20267 | 0.90178 | 4.7466 | 73.75 | -0.2335 | 0.0325 | 0.266 | 1,303.4457 | 0.16543 | -361.231377 | -361.221787 | -361.220843 | -361.266008 | 33.362 | -1,721.213889 | -1,732.081717 | -1,742.751253 | -1,595.463595 |
gdb_68040 | CC12CC(O)(C1)C2(C)O | 2.09796 | 1.67647 | 1.38519 | 1.149 | 78.86 | -0.2527 | 0.0699 | 0.3226 | 1,082.6332 | 0.179954 | -424.186399 | -424.176688 | -424.175744 | -424.219829 | 37.785 | -1,961.945167 | -1,974.515427 | -1,986.370327 | -1,820.040909 |
gdb_48132 | O=CC(=O)C1OCC=C1 | 3.21147 | 1.26434 | 1.03088 | 1.8339 | 67.98 | -0.2349 | -0.0994 | 0.1355 | 1,133.9681 | 0.110698 | -457.771012 | -457.762726 | -457.761782 | -457.805064 | 28.898 | -1,565.638093 | -1,573.770609 | -1,582.067533 | -1,463.981007 |
gdb_95576 | CC1CC=CCCC1O | 2.2004 | 1.52218 | 1.09367 | 1.3837 | 86.28 | -0.238 | 0.0199 | 0.2579 | 1,210.2407 | 0.207032 | -388.305232 | -388.295995 | -388.295051 | -388.338618 | 36.326 | -2,172.847176 | -2,187.492609 | -2,200.533501 | -2,017.80037 |
gdb_94830 | CC1CCC2(CC1)CC2 | 3.35425 | 1.09501 | 0.96166 | 0.1495 | 92.79 | -0.2594 | 0.0849 | 0.3443 | 1,370.9215 | 0.231028 | -352.378018 | -352.369104 | -352.36816 | -352.411022 | 36.34 | -2,354.854279 | -2,371.48013 | -2,385.707014 | -2,186.452827 |
gdb_129857 | c1c2c([nH]c1N)nn[nH]2 | 5.42114 | 1.27993 | 1.03789 | 5.4112 | 72.49 | -0.1908 | 0.0043 | 0.1951 | 1,060.0539 | 0.104897 | -429.049815 | -429.042766 | -429.041822 | -429.080913 | 27.573 | -1,406.910946 | -1,414.929884 | -1,422.633812 | -1,309.313216 |
gdb_48736 | O=CC12CC1C1OCC21 | 3.44056 | 1.37134 | 1.18033 | 1.7001 | 73.58 | -0.2477 | -0.0263 | 0.2213 | 1,051.9042 | 0.136201 | -421.775699 | -421.76843 | -421.767486 | -421.807496 | 28.338 | -1,704.91246 | -1,715.460886 | -1,724.943802 | -1,588.725404 |
gdb_58779 | CC(O)C12CC1(C)CC2 | 2.42875 | 1.25155 | 1.16634 | 1.1569 | 86.05 | -0.2396 | 0.0709 | 0.3105 | 1,250.8917 | 0.204171 | -388.272477 | -388.262456 | -388.261512 | -388.307118 | 38.145 | -2,152.293119 | -2,166.446585 | -2,179.487477 | -1,998.033837 |
gdb_52928 | CC#CC12CC(O)(C1)C2 | 5.88849 | 0.74924 | 0.74872 | 1.4143 | 87.91 | -0.2362 | 0.0528 | 0.2889 | 1,587.4197 | 0.158011 | -385.823913 | -385.814692 | -385.813747 | -385.861035 | 34.112 | -1,871.500412 | -1,882.601674 | -1,893.269954 | -1,745.539903 |
gdb_58578 | CC(O)C1(C)OCC=C1 | 2.65506 | 1.2976 | 1.18906 | 0.7568 | 79.89 | -0.2265 | 0.0191 | 0.2456 | 1,177.3772 | 0.180513 | -424.233517 | -424.223812 | -424.222868 | -424.267718 | 36.681 | -1,991.512136 | -2,004.086161 | -2,015.941061 | -1,850.091687 |
gdb_57634 | CC(N)(CC1CN1)C#N | 3.3283 | 0.96655 | 0.92309 | 1.6013 | 79.89 | -0.2449 | 0.0287 | 0.2737 | 1,348.9181 | 0.171129 | -399.309871 | -399.300133 | -399.299189 | -399.34447 | 36.184 | -1,866.621529 | -1,878.285667 | -1,889.547571 | -1,731.724037 |
gdb_57325 | CC(C)(C(C#N)C#N)N | 1.81019 | 1.65304 | 1.08121 | 4.5681 | 76.03 | -0.2692 | -0.0087 | 0.2605 | 1,169.7242 | 0.145764 | -398.152317 | -398.142211 | -398.141267 | -398.186904 | 36.771 | -1,768.097596 | -1,777.753705 | -1,787.829617 | -1,646.563536 |
gdb_21536 | C#Cc1c(cn[nH]1)N | 3.57947 | 1.95625 | 1.26683 | 2.1543 | 71.33 | -0.1991 | -0.0114 | 0.1877 | 886.8365 | 0.096945 | -357.628388 | -357.621085 | -357.620141 | -357.659634 | 27.472 | -1,343.860724 | -1,350.832349 | -1,357.943909 | -1,256.099198 |
gdb_73491 | OC12COC3OC1CC23 | 2.58322 | 2.23778 | 1.60498 | 2.0343 | 65.96 | -0.2415 | 0.0546 | 0.2961 | 859.2656 | 0.138123 | -458.938617 | -458.932063 | -458.931119 | -458.969096 | 27.472 | -1,670.469119 | -1,681.465586 | -1,690.948502 | -1,553.198982 |
gdb_71004 | OC12CC3(CC1)OCC23 | 3.07212 | 1.54665 | 1.39608 | 2.3984 | 75.39 | -0.2317 | 0.059 | 0.2908 | 993.0328 | 0.160214 | -422.916174 | -422.908917 | -422.907972 | -422.947205 | 30.653 | -1,792.719167 | -1,805.052229 | -1,815.720509 | -1,662.680477 |
gdb_97011 | CC1=NCC(=NC)N1C | 3.15324 | 1.24801 | 0.91447 | 1.4772 | 85.55 | -0.2074 | 0.0081 | 0.2155 | 1,309.4733 | 0.170068 | -399.365211 | -399.355115 | -399.35417 | -399.40121 | 35.07 | -1,901.347877 | -1,912.787367 | -1,924.048643 | -1,767.328898 |
gdb_116141 | COC1COCC(C)=C1 | 2.63492 | 1.1715 | 0.85712 | 1.5738 | 82.85 | -0.2366 | 0.0191 | 0.2558 | 1,398.8328 | 0.181834 | -424.222388 | -424.212914 | -424.21197 | -424.256857 | 34.785 | -1,984.528588 | -1,997.247568 | -2,009.102468 | -1,843.276312 |
gdb_34547 | C#CC1=CC2OC3C2C13 | 4.38735 | 1.29798 | 1.19202 | 1.5525 | 79.69 | -0.2274 | -0.0342 | 0.1933 | 1,029.9628 | 0.112664 | -383.410867 | -383.404101 | -383.403157 | -383.441888 | 27.636 | -1,612.995569 | -1,622.083155 | -1,630.380079 | -1,509.948551 |
gdb_74944 | CC1=CC2CC=CC2C1 | 3.32099 | 1.30207 | 1.11916 | 0.264 | 89.42 | -0.2258 | 0.0309 | 0.2567 | 1,184.7816 | 0.184807 | -349.992593 | -349.984658 | -349.983713 | -350.025044 | 31.578 | -2,113.681863 | -2,127.367834 | -2,139.222107 | -1,971.675321 |
gdb_58071 | CC(N)C(N)(C#C)C#N | 1.78071 | 1.69545 | 1.12299 | 4.8722 | 77.87 | -0.2557 | 0.0045 | 0.2602 | 1,158.4727 | 0.14574 | -398.087653 | -398.077389 | -398.076445 | -398.122089 | 38.117 | -1,727.520354 | -1,737.077316 | -1,747.153228 | -1,605.89154 |
gdb_38897 | C1C2CC3CCC3OC12 | 2.59472 | 1.73526 | 1.45881 | 1.225 | 80.08 | -0.2183 | 0.0689 | 0.2873 | 1,009.4258 | 0.185625 | -387.061936 | -387.054557 | -387.053613 | -387.093486 | 30.547 | -2,020.519367 | -2,034.553605 | -2,046.408505 | -1,877.691416 |
gdb_54718 | NC(=O)C1C2C3OC2C13 | 4.83564 | 1.1763 | 1.06869 | 4.6793 | 69.02 | -0.233 | 0.0203 | 0.2533 | 1,101.4388 | 0.124013 | -437.818272 | -437.810603 | -437.809659 | -437.851137 | 28.922 | -1,583.023229 | -1,592.431472 | -1,601.321392 | -1,473.883727 |
gdb_116723 | COC=NC1CCC1O | 3.63464 | 0.80061 | 0.7111 | 3.7382 | 81.82 | -0.2414 | 0.0103 | 0.2517 | 1,641.5799 | 0.169585 | -440.264516 | -440.254739 | -440.253795 | -440.300462 | 34.778 | -1,862.360116 | -1,873.99978 | -1,885.261684 | -1,728.412045 |
gdb_92957 | CC1OC=NC11CCC1 | 2.75368 | 1.51897 | 1.19965 | 1.5999 | 79.09 | -0.2392 | 0.0266 | 0.2658 | 1,103.8717 | 0.172111 | -403.161791 | -403.153581 | -403.152637 | -403.194915 | 31.685 | -1,934.575106 | -1,947.198705 | -1,958.460609 | -1,799.112229 |
gdb_123070 | CCOCCN=COC | 6.75151 | 0.44329 | 0.43896 | 2.5898 | 85.73 | -0.2453 | 0.0207 | 0.2659 | 2,558.0924 | 0.190925 | -441.467664 | -441.456152 | -441.455208 | -441.507083 | 38.176 | -1,989.494694 | -2,001.822736 | -2,014.270632 | -1,844.355 |
gdb_115340 | CCC1COC(C)C1C | 3.10109 | 1.04467 | 0.88186 | 1.5527 | 88.59 | -0.2369 | 0.0778 | 0.3148 | 1,459.7383 | 0.228748 | -389.511434 | -389.501111 | -389.500167 | -389.546562 | 38.704 | -2,301.898167 | -2,317.639231 | -2,331.866115 | -2,134.57352 |
gdb_36340 | C#CCC1CC11COC1 | 5.01802 | 0.79984 | 0.76001 | 1.236 | 81.94 | -0.2444 | 0.0474 | 0.2919 | 1,506.8326 | 0.157545 | -385.813711 | -385.804661 | -385.803717 | -385.8482 | 33.393 | -1,865.098565 | -1,876.307131 | -1,886.976039 | -1,737.485825 |
gdb_24115 | c1cnc([nH]1)CC2CC2 | 4.62277 | 0.92097 | 0.86619 | 3.3749 | 81.6 | -0.2139 | 0.0358 | 0.2497 | 1,388.6067 | 0.161662 | -382.099569 | -382.091358 | -382.090414 | -382.13399 | 30.796 | -1,883.601923 | -1,895.336341 | -1,906.005249 | -1,755.586322 |
gdb_100903 | COC(C)C(CO)C#C | 2.16064 | 1.12599 | 0.78974 | 2.122 | 81.57 | -0.2511 | 0.0558 | 0.3069 | 1,482.5174 | 0.178164 | -424.175527 | -424.164166 | -424.163222 | -424.212496 | 39.998 | -1,955.122889 | -1,966.657759 | -1,978.512659 | -1,815.439385 |
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