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_19980 | C#CC1CC1C1CC1 | 3.52551 | 1.40987 | 1.13269 | 0.7936 | 78.92 | -0.2373 | 0.0506 | 0.2879 | 1,089.2474 | 0.152915 | -310.607964 | -310.599853 | -310.598909 | -310.640755 | 30.89 | -1,776.514375 | -1,787.423618 | -1,797.500158 | -1,657.219266 |
gdb_16581 | CC1C2C(O)C(=N)N12 | 2.59807 | 2.20687 | 1.82055 | 3.1314 | 65.48 | -0.2424 | -0.0019 | 0.2405 | 820.5905 | 0.130374 | -379.870924 | -379.863282 | -379.862338 | -379.902583 | 28.71 | -1,507.639946 | -1,517.064503 | -1,525.955051 | -1,400.133221 |
gdb_57232 | CC(O)(C#C)C#CC#N | 3.02531 | 0.82485 | 0.74336 | 4.2574 | 82.57 | -0.2874 | -0.0549 | 0.2325 | 1,504.1511 | 0.097383 | -399.490339 | -399.480734 | -399.47979 | -399.524988 | 34.277 | -1,514.260793 | -1,520.6777 | -1,528.381628 | -1,419.867752 |
gdb_12866 | CC12OC=NC1C2O | 2.94489 | 2.45069 | 1.90016 | 1.2734 | 60.29 | -0.2402 | 0.0129 | 0.2531 | 760.9294 | 0.118579 | -399.789827 | -399.782442 | -399.781497 | -399.821386 | 27.117 | -1,469.021787 | -1,477.719062 | -1,486.015986 | -1,368.189876 |
gdb_3231 | CC12NC1C1OC21 | 5.42525 | 2.69389 | 2.33684 | 3.4609 | 56.56 | -0.2172 | 0.0596 | 0.2769 | 612.3895 | 0.112643 | -324.471313 | -324.465359 | -324.464415 | -324.500637 | 23.345 | -1,309.675289 | -1,318.381976 | -1,326.087159 | -1,216.824037 |
gdb_46497 | O=C1OCC2(CO2)C=C1 | 4.22868 | 1.22235 | 1.04459 | 5.0021 | 69.76 | -0.2715 | -0.0609 | 0.2106 | 1,102.2581 | 0.113081 | -457.778506 | -457.771211 | -457.770267 | -457.81052 | 27.623 | -1,570.340645 | -1,579.095023 | -1,587.391947 | -1,467.404696 |
gdb_51655 | O=COC1CC2CC2C1 | 3.65287 | 0.99654 | 0.98818 | 4.0857 | 76.42 | -0.2752 | 0.0097 | 0.2849 | 1,278.3637 | 0.16035 | -423.052402 | -423.044341 | -423.043397 | -423.085933 | 30.474 | -1,878.203463 | -1,890.032008 | -1,900.700916 | -1,749.733545 |
gdb_92779 | CC1CC=C(C=O)C1C | 2.91369 | 1.20179 | 0.94376 | 3.3104 | 86.81 | -0.2465 | -0.0532 | 0.1933 | 1,297.8063 | 0.182162 | -387.129288 | -387.120081 | -387.119137 | -387.163054 | 34.787 | -2,062.783353 | -2,075.670505 | -2,087.525405 | -1,921.345962 |
gdb_78152 | CC1C2N1C(=O)OC2=N | 2.27023 | 1.78394 | 1.07656 | 2.9892 | 68.52 | -0.2844 | -0.0261 | 0.2584 | 1,082.2623 | 0.113087 | -453.977134 | -453.969592 | -453.968648 | -454.009283 | 28.262 | -1,534.106393 | -1,542.705149 | -1,551.002073 | -1,430.894968 |
gdb_105479 | CC#CC1(COC1)OC | 2.2203 | 1.14046 | 0.87135 | 2.7824 | 80.75 | -0.2477 | 0.0329 | 0.2807 | 1,410.8701 | 0.156147 | -422.964265 | -422.95392 | -422.952976 | -423.002017 | 35.125 | -1,822.896702 | -1,833.292016 | -1,843.960924 | -1,697.0755 |
gdb_105266 | COC1(CC1C)C1CC1 | 1.98587 | 1.45413 | 1.07943 | 1.0304 | 86.12 | -0.2395 | 0.0905 | 0.33 | 1,280.8228 | 0.203983 | -388.254191 | -388.24408 | -388.243136 | -388.289373 | 37.741 | -2,140.81849 | -2,154.915479 | -2,167.956371 | -1,986.898689 |
gdb_57543 | CC(C)(C)OCC1CO1 | 3.2333 | 0.9104 | 0.87201 | 1.2777 | 82.71 | -0.2445 | 0.0813 | 0.3258 | 1,484.3665 | 0.201996 | -425.402084 | -425.39143 | -425.390485 | -425.438079 | 39.402 | -2,096.946825 | -2,110.70245 | -2,123.742715 | -1,943.281166 |
gdb_22773 | CC1C(CO)CC1=NO | 2.33582 | 1.09876 | 0.85218 | 1.5485 | 79.44 | -0.239 | 0.0107 | 0.2496 | 1,398.2541 | 0.168786 | -440.22793 | -440.217929 | -440.216985 | -440.263084 | 36.538 | -1,839.402071 | -1,850.901174 | -1,862.163078 | -1,704.957013 |
gdb_49816 | N=C1OC(CC1=O)C=O | 2.96313 | 1.27426 | 0.99964 | 3.9716 | 64.64 | -0.2677 | -0.0786 | 0.1891 | 1,134.0491 | 0.099466 | -473.852203 | -473.844182 | -473.843238 | -473.886297 | 28.298 | -1,467.982004 | -1,475.391631 | -1,483.095559 | -1,372.728648 |
gdb_55173 | CC(=O)C1OC2CNC12 | 2.89249 | 1.42165 | 1.2789 | 4.6979 | 71.39 | -0.2284 | -0.0059 | 0.2225 | 1,064.3687 | 0.146693 | -439.046016 | -439.037542 | -439.036598 | -439.079891 | 31.087 | -1,725.592019 | -1,736.272222 | -1,746.348134 | -1,603.715339 |
gdb_34607 | N#CC1=NCC2CC2N1 | 3.88773 | 1.23944 | 1.03173 | 5.3727 | 76.26 | -0.2416 | -0.0362 | 0.2054 | 1,129.4761 | 0.127003 | -396.937012 | -396.929513 | -396.928569 | -396.969149 | 28.654 | -1,633.334391 | -1,642.84931 | -1,651.73923 | -1,523.633895 |
gdb_54454 | CC(=O)C12CC1N1CC21 | 3.37544 | 1.37054 | 1.1162 | 2.4738 | 76.91 | -0.2305 | -0.0182 | 0.2124 | 1,108.4638 | 0.146392 | -401.881549 | -401.873413 | -401.872469 | -401.914404 | 31.348 | -1,759.063349 | -1,769.956278 | -1,780.03219 | -1,636.802633 |
gdb_128045 | CN=COc1cn[nH]n1 | 6.9697 | 0.77619 | 0.70408 | 2.3967 | 72.96 | -0.2442 | -0.0172 | 0.2271 | 1,538.1587 | 0.113437 | -450.116875 | -450.108585 | -450.107641 | -450.151175 | 28.732 | -1,460.920018 | -1,469.04877 | -1,477.345694 | -1,358.698175 |
gdb_113243 | CCC1CC1(O)CC#C | 4.76037 | 0.77835 | 0.75105 | 0.918 | 85.57 | -0.2483 | 0.0434 | 0.2917 | 1,599.7219 | 0.179273 | -387.047885 | -387.037504 | -387.03656 | -387.083402 | 38.578 | -2,011.702238 | -2,023.852694 | -2,035.707594 | -1,871.363615 |
gdb_30245 | NC1=CN2CC(O)C2=N1 | 4.63128 | 1.12991 | 0.9486 | 3.0197 | 74.43 | -0.1884 | 0.0184 | 0.2068 | 1,197.3461 | 0.126279 | -434.05811 | -434.050168 | -434.049223 | -434.090574 | 30.098 | -1,572.648623 | -1,581.884928 | -1,590.774221 | -1,462.897299 |
gdb_100404 | COC(C)=NC(C)C=O | 2.56437 | 0.87413 | 0.82823 | 2.7726 | 79.8 | -0.2375 | -0.0199 | 0.2176 | 1,524.7877 | 0.166621 | -440.302879 | -440.291783 | -440.290839 | -440.341054 | 37.543 | -1,886.433244 | -1,897.245224 | -1,908.507128 | -1,753.88389 |
gdb_119171 | COCC1(CN1)C1CO1 | 3.2451 | 1.01668 | 0.86093 | 2.3549 | 75.96 | -0.241 | 0.0765 | 0.3175 | 1,395.5724 | 0.169921 | -440.217774 | -440.208305 | -440.207361 | -440.252762 | 33.962 | -1,833.02909 | -1,844.862027 | -1,856.123931 | -1,698.479865 |
gdb_77799 | CC1C2C(=O)CC12C=O | 2.34197 | 1.41819 | 1.06207 | 3.4784 | 75.72 | -0.2546 | -0.0481 | 0.2065 | 1,154.0318 | 0.134067 | -421.83299 | -421.824483 | -421.823539 | -421.86633 | 31.466 | -1,740.863078 | -1,750.634648 | -1,760.117564 | -1,625.644268 |
gdb_85085 | CC1NC(=O)C(C=O)=C1 | 2.49172 | 1.34594 | 0.91903 | 5.0963 | 74.17 | -0.2474 | -0.0786 | 0.1688 | 1,232.4501 | 0.123925 | -437.94885 | -437.940299 | -437.939354 | -437.982427 | 30.804 | -1,664.9621 | -1,673.816879 | -1,682.706172 | -1,556.269383 |
gdb_89754 | OC1CC2(CC2)C11CN1 | 2.45585 | 1.53684 | 1.13776 | 1.2483 | 79.49 | -0.2391 | 0.0699 | 0.309 | 1,134.3003 | 0.170969 | -403.091166 | -403.082611 | -403.081667 | -403.12417 | 33.589 | -1,890.257283 | -1,902.664391 | -1,913.926295 | -1,754.719104 |
gdb_130795 | O=C1ON=NC=C1C#C | 3.21967 | 1.5125 | 1.02907 | 4.3477 | 71.62 | -0.2832 | -0.1246 | 0.1586 | 1,028.4115 | 0.063651 | -451.48546 | -451.478049 | -451.477104 | -451.51765 | 26.859 | -1,226.261773 | -1,231.388521 | -1,237.312834 | -1,149.817999 |
gdb_83786 | CC1C2C3OC3CCN12 | 2.33079 | 1.78499 | 1.52288 | 0.9343 | 77.77 | -0.2182 | 0.067 | 0.2852 | 995.7812 | 0.172856 | -403.1043 | -403.096462 | -403.095518 | -403.136379 | 31.084 | -1,898.498987 | -1,911.356018 | -1,922.617923 | -1,762.380362 |
gdb_30895 | c1c(c([nH]c1N)CO)N | 2.2874 | 1.31448 | 0.87649 | 2.5893 | 78.75 | -0.1646 | 0.0447 | 0.2094 | 1,307.2288 | 0.148773 | -435.285194 | -435.275539 | -435.274595 | -435.319683 | 35.745 | -1,714.803257 | -1,724.741744 | -1,734.817656 | -1,592.951677 |
gdb_83969 | CC1C2CCCC2C1=O | 2.24464 | 1.72294 | 1.27817 | 2.7113 | 81.36 | -0.2313 | -0.0167 | 0.2146 | 1,089.4668 | 0.183845 | -387.123523 | -387.115168 | -387.114223 | -387.156488 | 32.462 | -2,059.165763 | -2,072.587553 | -2,084.441826 | -1,917.225738 |
gdb_56418 | OC(C#C)C#CCC#C | 2.93567 | 0.70552 | 0.64488 | 1.3884 | 80.7 | -0.2595 | 0.0068 | 0.2663 | 1,732.7914 | 0.10812 | -383.372097 | -383.361941 | -383.360997 | -383.409513 | 35.511 | -1,588.667045 | -1,595.627375 | -1,603.924299 | -1,489.632947 |
gdb_124586 | CC(C)n1cc(cn1)N | 3.50596 | 1.00279 | 0.94119 | 2.5166 | 83.06 | -0.1897 | 0.0337 | 0.2235 | 1,361.7656 | 0.171741 | -399.351531 | -399.341985 | -399.341041 | -399.386823 | 35.146 | -1,892.763554 | -1,904.548173 | -1,915.810077 | -1,758.300926 |
gdb_127778 | CN1N=NC2=C1ON=N2 | 3.69746 | 1.3492 | 0.99474 | 0.8331 | 72.87 | -0.2456 | -0.0988 | 0.1467 | 1,079.1853 | 0.077127 | -464.959541 | -464.951718 | -464.950774 | -464.992603 | 26.752 | -1,213.929966 | -1,219.685478 | -1,226.203414 | -1,130.679602 |
gdb_21486 | c1[nH]nc(n1)C(=N)N | 5.16381 | 1.68833 | 1.27504 | 3.634 | 61.83 | -0.2288 | -0.0154 | 0.2135 | 880.8967 | 0.099029 | -390.991615 | -390.984918 | -390.983974 | -391.022712 | 24.961 | -1,274.237973 | -1,281.588614 | -1,288.700173 | -1,185.766734 |
gdb_10201 | COCC(OC)C#C | 2.74989 | 1.36247 | 0.95649 | 1.5047 | 71.75 | -0.2482 | 0.0385 | 0.2868 | 1,225.5181 | 0.149813 | -384.873782 | -384.863856 | -384.862912 | -384.909116 | 33.874 | -1,669.965856 | -1,679.734916 | -1,689.811456 | -1,551.754456 |
gdb_99817 | CCC(N)(C#N)C(N)=O | 2.00354 | 1.44808 | 1.13666 | 1.9121 | 72.77 | -0.2583 | 0.0032 | 0.2615 | 1,170.8084 | 0.146565 | -435.312054 | -435.301781 | -435.300837 | -435.347199 | 37.044 | -1,731.658149 | -1,741.208836 | -1,751.284748 | -1,610.218214 |
gdb_22745 | ON=C1CCC2(CO2)C1 | 4.3103 | 0.99564 | 0.89806 | 1.8526 | 75.51 | -0.2419 | 0.0051 | 0.2469 | 1,297.5272 | 0.146994 | -439.039843 | -439.031517 | -439.030572 | -439.073134 | 31.827 | -1,721.718406 | -1,732.491481 | -1,742.566765 | -1,599.47526 |
gdb_81543 | CC1C2CN1C21COC1 | 4.07066 | 1.22732 | 1.08007 | 2.6088 | 79.24 | -0.2342 | 0.0739 | 0.3081 | 1,169.5552 | 0.171402 | -403.042848 | -403.034855 | -403.033911 | -403.075293 | 31.16 | -1,859.937304 | -1,872.697072 | -1,883.958976 | -1,724.048347 |
gdb_99195 | CC#CCOC(=O)CN | 5.99986 | 0.55018 | 0.51005 | 2.2854 | 79.24 | -0.2449 | 0.0135 | 0.2584 | 2,133.2776 | 0.144853 | -439.08505 | -439.073953 | -439.073009 | -439.124938 | 36.092 | -1,750.086205 | -1,759.120453 | -1,769.196365 | -1,631.982737 |
gdb_85813 | CC1C(O)CC1(O)C#C | 2.73051 | 1.26875 | 1.13298 | 2.2479 | 78.06 | -0.2511 | 0.0265 | 0.2776 | 1,164.0489 | 0.156472 | -422.978703 | -422.969113 | -422.968168 | -423.012444 | 36.807 | -1,831.956677 | -1,842.825761 | -1,853.494041 | -1,703.618537 |
gdb_48462 | C1C(C(=O)N1)(C=O)C=O | 1.89517 | 1.67312 | 1.30216 | 4.4818 | 65.29 | -0.2619 | -0.0524 | 0.2094 | 1,025.5602 | 0.098568 | -473.851486 | -473.842763 | -473.841819 | -473.885742 | 29.794 | -1,467.53208 | -1,474.501195 | -1,482.205123 | -1,372.380381 |
gdb_100641 | CC(O)(C#N)C(O)CO | 2.60447 | 1.10475 | 0.97749 | 5.2435 | 68.45 | -0.2816 | 0.015 | 0.2966 | 1,265.1322 | 0.144273 | -476.220633 | -476.210156 | -476.209211 | -476.255778 | 37.794 | -1,698.489905 | -1,707.912581 | -1,717.987865 | -1,577.154138 |
gdb_127599 | CN1N=CC(N)=CC1=N | 3.30456 | 1.3808 | 0.98048 | 4.0861 | 83.44 | -0.1924 | -0.033 | 0.1594 | 1,171.4023 | 0.138096 | -414.205749 | -414.19748 | -414.196535 | -414.238236 | 31.913 | -1,653.022486 | -1,662.942148 | -1,672.424437 | -1,536.54803 |
gdb_20853 | CCC1=NOC(=N)O1 | 6.78954 | 1.31653 | 1.11788 | 2.8472 | 60.88 | -0.2515 | -0.0053 | 0.2463 | 1,026.6311 | 0.106798 | -415.858458 | -415.851128 | -415.850183 | -415.890565 | 26.199 | -1,363.484186 | -1,371.326793 | -1,379.030721 | -1,269.373523 |
gdb_85723 | OC1CC(C#N)C1C#C | 2.48601 | 1.40337 | 1.02596 | 2.6533 | 74.68 | -0.2736 | 0.0133 | 0.287 | 1,142.7967 | 0.123267 | -400.71493 | -400.706249 | -400.705304 | -400.74843 | 32.294 | -1,654.851047 | -1,663.624878 | -1,672.51417 | -1,546.366036 |
gdb_124307 | CC(=O)Cc1nc[nH]n1 | 4.66757 | 0.93882 | 0.93002 | 2.2637 | 70.43 | -0.2416 | -0.0079 | 0.2336 | 1,303.1255 | 0.124611 | -434.115183 | -434.106626 | -434.105682 | -434.150091 | 29.788 | -1,608.462444 | -1,617.312831 | -1,626.202751 | -1,500.244752 |
gdb_59385 | CC(O)C1CC(C1)C=O | 4.17035 | 0.76158 | 0.69856 | 3.6549 | 80.41 | -0.246 | -0.0225 | 0.2235 | 1,631.2754 | 0.180391 | -424.2258 | -424.215874 | -424.21493 | -424.261388 | 36.156 | -1,986.669649 | -1,999.104995 | -2,010.959895 | -1,846.119555 |
gdb_25754 | Cc1c(nc[nH]1)C(=O)N | 2.673 | 1.56439 | 0.99296 | 4.0879 | 73.67 | -0.2271 | 0.0016 | 0.2287 | 1,132.9241 | 0.126008 | -434.159079 | -434.150469 | -434.149525 | -434.192539 | 31.339 | -1,636.007579 | -1,644.824708 | -1,653.714628 | -1,526.881254 |
gdb_88406 | CN1CC1C(C=O)C#C | 2.11998 | 1.37134 | 0.90767 | 2.1615 | 79.76 | -0.2355 | -0.0365 | 0.199 | 1,282.5878 | 0.144028 | -401.880119 | -401.870298 | -401.869354 | -401.915589 | 34.897 | -1,758.166011 | -1,768.001587 | -1,778.077499 | -1,637.546231 |
gdb_21230 | CNCc1ncon1 | 7.44668 | 1.12177 | 0.9896 | 1.2516 | 62.97 | -0.2274 | -0.024 | 0.2034 | 1,143.396 | 0.119903 | -395.965985 | -395.958489 | -395.957544 | -395.998654 | 26.026 | -1,418.687407 | -1,427.314401 | -1,435.611325 | -1,318.191841 |
gdb_88002 | CC1CC11OCC11CC1 | 2.82468 | 1.3031 | 1.14113 | 1.5766 | 83.41 | -0.2188 | 0.0756 | 0.2944 | 1,199.8213 | 0.181172 | -387.04199 | -387.033022 | -387.032078 | -387.075647 | 34.372 | -2,008.003072 | -2,021.040199 | -2,032.895099 | -1,866.497283 |
gdb_261 | CCCC(=O)C | 8.36053 | 1.7817 | 1.52355 | 2.5426 | 57.31 | -0.2415 | -0.0071 | 0.2345 | 817.4605 | 0.140374 | -271.666055 | -271.658117 | -271.657173 | -271.699054 | 26.57 | -1,483.987249 | -1,493.226064 | -1,502.117867 | -1,382.820876 |
gdb_105500 | COC1(COC1)C(=O)N | 2.09624 | 1.75138 | 1.1642 | 2.0735 | 67.94 | -0.2386 | 0.02 | 0.2586 | 1,089.379 | 0.146584 | -476.214427 | -476.20527 | -476.204326 | -476.248275 | 33.691 | -1,694.595585 | -1,704.846572 | -1,714.922484 | -1,572.445938 |
gdb_7115 | CCOC(=N)CC=O | 3.68369 | 1.06444 | 0.88505 | 2.2159 | 67.7 | -0.2541 | -0.0313 | 0.2229 | 1,302.0527 | 0.139734 | -401.019485 | -401.010266 | -401.009322 | -401.054886 | 31.204 | -1,612.791629 | -1,622.115158 | -1,631.598701 | -1,500.999645 |
gdb_51087 | N=COC12CN(C1)CC2 | 4.22557 | 1.06196 | 1.01573 | 2.7239 | 77.23 | -0.2351 | 0.0172 | 0.2523 | 1,227.1499 | 0.16126 | -419.165538 | -419.157701 | -419.156757 | -419.198582 | 30.143 | -1,788.322211 | -1,800.290691 | -1,810.959599 | -1,659.186507 |
gdb_27745 | C(=O)c1c(nc([nH]1)O)N | 2.44183 | 1.45904 | 0.91392 | 3.6452 | 71.4 | -0.2019 | -0.0275 | 0.1744 | 1,172.5537 | 0.10247 | -470.071728 | -470.063713 | -470.062769 | -470.104185 | 30.083 | -1,444.860808 | -1,452.273572 | -1,459.9775 | -1,348.220029 |
gdb_27008 | c1c[nH]c(c1O)CC#N | 3.07512 | 1.20683 | 0.90203 | 3.5067 | 72.49 | -0.2012 | 0.0266 | 0.2278 | 1,217.191 | 0.11333 | -416.853359 | -416.844853 | -416.843909 | -416.88742 | 30.745 | -1,593.112319 | -1,601.106784 | -1,609.403708 | -1,491.356715 |
gdb_95329 | CC1CNC2COC2=N1 | 3.12648 | 1.45629 | 1.14808 | 3.9282 | 77.01 | -0.2348 | 0.0226 | 0.2574 | 1,105.0376 | 0.162144 | -419.188837 | -419.181166 | -419.180222 | -419.220897 | 30.18 | -1,802.942544 | -1,815.015189 | -1,825.684097 | -1,673.18937 |
gdb_93806 | CC1OCC(C)C(=N)O1 | 2.38105 | 1.51339 | 1.12021 | 2.0798 | 76.86 | -0.2604 | 0.018 | 0.2784 | 1,167.3062 | 0.171169 | -440.312562 | -440.30361 | -440.302665 | -440.346196 | 33.695 | -1,892.509413 | -1,904.666773 | -1,915.928049 | -1,757.110541 |
gdb_92719 | CC1CC=C(C)N1C=O | 2.28514 | 1.56547 | 1.05043 | 3.463 | 84.32 | -0.2063 | 0.0043 | 0.2106 | 1,194.2533 | 0.170895 | -403.200527 | -403.191402 | -403.190458 | -403.23438 | 34.028 | -1,958.882295 | -1,970.931723 | -1,982.193627 | -1,823.876871 |
gdb_99094 | CN(CC(=O)OC)C=O | 4.29786 | 0.76663 | 0.75266 | 4.9487 | 71.2 | -0.2468 | -0.0013 | 0.2454 | 1,559.9133 | 0.145323 | -476.274846 | -476.264532 | -476.263588 | -476.311769 | 34.396 | -1,732.509051 | -1,742.03401 | -1,752.109922 | -1,612.288994 |
gdb_19635 | N#CC12C3C4C(C13)N24 | 6.0673 | 1.79283 | 1.72119 | 4.9957 | 62.52 | -0.2494 | -0.0129 | 0.2365 | 738.2044 | 0.084505 | -340.266386 | -340.260745 | -340.259801 | -340.296077 | 21.866 | -1,265.648002 | -1,272.774622 | -1,279.293186 | -1,183.904288 |
gdb_75763 | CC1(OC(=N)C1O)C#C | 2.59216 | 1.31556 | 1.15927 | 1.5445 | 73.4 | -0.2687 | 0.0054 | 0.2741 | 1,119.8765 | 0.120942 | -437.845524 | -437.836114 | -437.83517 | -437.879707 | 34.159 | -1,600.124105 | -1,608.439854 | -1,617.329774 | -1,491.811659 |
gdb_84960 | CC1NC(=N)C(=O)C1C | 2.22944 | 1.66274 | 1.08217 | 4.3089 | 78.02 | -0.2337 | -0.0558 | 0.1779 | 1,149.4791 | 0.159867 | -419.252552 | -419.243612 | -419.242668 | -419.286088 | 33.769 | -1,842.92428 | -1,854.200616 | -1,864.869524 | -1,714.097309 |
gdb_30589 | c1c(nco1)C#CCO | 7.16989 | 0.64654 | 0.59527 | 0.9023 | 76.77 | -0.2278 | -0.0144 | 0.2134 | 1,748.5314 | 0.100963 | -436.673461 | -436.665067 | -436.664122 | -436.709164 | 28.714 | -1,492.495644 | -1,499.671836 | -1,507.375137 | -1,398.507973 |
gdb_83948 | CC1C2CCOC1C2O | 2.20152 | 1.66215 | 1.40827 | 0.6661 | 77.17 | -0.2296 | 0.0726 | 0.3021 | 1,061.3961 | 0.184019 | -424.208293 | -424.199936 | -424.198992 | -424.240612 | 33.199 | -1,975.683849 | -1,989.103756 | -2,000.958656 | -1,833.082428 |
gdb_31295 | CNc1cc[nH]c1C#C | 2.18004 | 1.56039 | 0.91978 | 0.9832 | 89.47 | -0.1704 | 0.0114 | 0.1818 | 1,241.6647 | 0.136053 | -380.870939 | -380.86184 | -380.860895 | -380.904721 | 33.863 | -1,740.47716 | -1,749.877245 | -1,759.359533 | -1,625.431543 |
gdb_64888 | CC1(CC1(C)C#N)C#N | 2.0078 | 1.69873 | 1.09835 | 6.758 | 78.08 | -0.2975 | 0.0029 | 0.3004 | 1,131.4882 | 0.134336 | -380.893131 | -380.883656 | -380.882712 | -380.927091 | 34.257 | -1,754.40284 | -1,763.566981 | -1,773.049897 | -1,639.468919 |
gdb_98564 | CCC(=O)C1=NCCN1 | 4.18452 | 0.97059 | 0.8065 | 1.6351 | 78.8 | -0.2248 | -0.0539 | 0.1709 | 1,442.2386 | 0.159671 | -419.247399 | -419.238192 | -419.237248 | -419.282311 | 32.865 | -1,839.690726 | -1,850.799517 | -1,861.468425 | -1,711.727208 |
gdb_79706 | CC1C2C3OC3C1C2C | 2.74683 | 1.63271 | 1.30949 | 2.0266 | 81.03 | -0.2461 | 0.0905 | 0.3367 | 1,065.9348 | 0.183339 | -387.040346 | -387.032194 | -387.031249 | -387.073049 | 32.36 | -2,006.971447 | -2,020.520622 | -2,032.374894 | -1,864.867014 |
gdb_2305 | CC#CC1NC1C | 5.69991 | 1.38633 | 1.21105 | 1.2623 | 70.74 | -0.2317 | 0.0455 | 0.2773 | 1,016.8428 | 0.135527 | -288.594527 | -288.586261 | -288.585317 | -288.628359 | 28.373 | -1,523.326416 | -1,532.360035 | -1,541.25121 | -1,420.189036 |
gdb_41847 | C1CC2CC(CC=C2)O1 | 2.26923 | 2.0034 | 1.59274 | 1.1761 | 81.87 | -0.2319 | 0.0244 | 0.2563 | 968.115 | 0.187184 | -387.116244 | -387.109229 | -387.108285 | -387.147147 | 29.83 | -2,054.598125 | -2,068.860777 | -2,080.715678 | -1,911.364176 |
gdb_106705 | CCC12CC1(O)C1CN21 | 2.46879 | 1.51197 | 1.20261 | 1.4248 | 79.12 | -0.2311 | 0.0713 | 0.3024 | 1,129.2544 | 0.170232 | -403.084421 | -403.075674 | -403.07473 | -403.117603 | 33.905 | -1,886.024735 | -1,898.311361 | -1,909.573265 | -1,750.598253 |
gdb_43113 | O=C1C2OC3COC1C23 | 2.86192 | 1.94419 | 1.49958 | 3.9383 | 64.06 | -0.229 | -0.0457 | 0.1834 | 873.333 | 0.1137 | -457.732601 | -457.725987 | -457.725043 | -457.764036 | 25.302 | -1,541.534844 | -1,550.716556 | -1,559.01348 | -1,438.235568 |
gdb_43110 | O=C1C2CCC3OC1C23 | 2.82617 | 1.86847 | 1.46089 | 3.6139 | 70.91 | -0.2322 | -0.0313 | 0.2009 | 920.8744 | 0.13801 | -421.819727 | -421.812917 | -421.811973 | -421.851349 | 26.717 | -1,732.540426 | -1,743.376879 | -1,752.859795 | -1,616.243556 |
gdb_78903 | OC1C2C3C2N2C3CC12 | 2.87482 | 2.0814 | 1.66646 | 1.0265 | 72.92 | -0.2184 | 0.0645 | 0.2829 | 862.4838 | 0.150924 | -401.884363 | -401.877994 | -401.87705 | -401.914731 | 27.131 | -1,760.82916 | -1,772.830897 | -1,782.906809 | -1,637.007829 |
gdb_25556 | N=COCC1=CC=CN1 | 3.76612 | 0.939 | 0.89222 | 1.9389 | 77.5 | -0.2131 | 0.019 | 0.2321 | 1,343.431 | 0.137519 | -418.03745 | -418.029019 | -418.028075 | -418.072116 | 30.335 | -1,708.288458 | -1,718.107092 | -1,727.590008 | -1,593.541535 |
gdb_82806 | CN1C2CC3CC(O3)C12 | 2.91124 | 1.59853 | 1.54169 | 1.7923 | 77.24 | -0.2172 | 0.0696 | 0.2868 | 980.4242 | 0.173406 | -403.090871 | -403.083529 | -403.082585 | -403.122274 | 30.04 | -1,890.072168 | -1,903.240445 | -1,914.502349 | -1,753.529347 |
gdb_81270 | CC1C2NC(C2O)C1=O | 2.64863 | 1.48104 | 1.25248 | 2.4055 | 71.82 | -0.23 | -0.0215 | 0.2084 | 1,060.7963 | 0.148914 | -439.07238 | -439.06453 | -439.063585 | -439.104526 | 30.808 | -1,742.135666 | -1,753.207435 | -1,763.28272 | -1,619.174023 |
gdb_130196 | c1(n[nH]c2n1nnn2)N | 3.58043 | 1.81557 | 1.20606 | 5.2135 | 61.35 | -0.2357 | -0.0267 | 0.209 | 906.6166 | 0.080523 | -461.127811 | -461.120965 | -461.120021 | -461.159053 | 25.295 | -1,158.645795 | -1,165.013757 | -1,171.531693 | -1,073.893175 |
gdb_79277 | CC1C2C3CC1C(=O)C23 | 2.86348 | 1.62178 | 1.46019 | 3.3076 | 77.8 | -0.2297 | -0.003 | 0.2267 | 988.4403 | 0.162007 | -385.924439 | -385.917315 | -385.916371 | -385.955694 | 29.212 | -1,934.581382 | -1,946.99853 | -1,957.667438 | -1,804.939277 |
gdb_7978 | CC1OC(N)=NC1C | 3.30224 | 1.8292 | 1.3303 | 1.5771 | 68.94 | -0.2189 | 0.059 | 0.2779 | 963.2006 | 0.154768 | -381.158262 | -381.150079 | -381.149135 | -381.190627 | 31.002 | -1,687.604507 | -1,698.466688 | -1,708.543227 | -1,567.169842 |
gdb_28853 | OC1=CC=NC(=N)C=C1 | 3.40716 | 1.33162 | 0.99629 | 4.5914 | 82.2 | -0.2248 | -0.0701 | 0.1547 | 1,127.7928 | 0.114775 | -416.830989 | -416.823649 | -416.822705 | -416.863118 | 28.334 | -1,579.074943 | -1,587.801083 | -1,596.098007 | -1,476.106991 |
gdb_82414 | CC1N2CC2CNC1=O | 2.58117 | 1.68004 | 1.22374 | 4.0294 | 74.99 | -0.2267 | 0.0261 | 0.2528 | 1,053.3206 | 0.16155 | -419.214422 | -419.206357 | -419.205413 | -419.247018 | 31.43 | -1,818.997361 | -1,830.822768 | -1,841.491676 | -1,689.580533 |
gdb_9145 | CCC#CC(C)CC | 4.69943 | 0.7413 | 0.68581 | 0.0846 | 88.54 | -0.2386 | 0.0599 | 0.2985 | 1,767.8689 | 0.198128 | -313.061291 | -313.050647 | -313.049703 | -313.098145 | 37.182 | -2,060.295907 | -2,073.169882 | -2,085.618405 | -1,916.808444 |
gdb_110274 | CCC1C2C(C)N2C1=O | 2.42412 | 1.34016 | 1.18357 | 3.7824 | 78.78 | -0.2396 | -0.0086 | 0.231 | 1,183.7316 | 0.170182 | -403.136951 | -403.127831 | -403.126887 | -403.17088 | 33.953 | -1,918.987783 | -1,931.040348 | -1,942.302252 | -1,784.03005 |
gdb_122276 | COCCC1(CO1)C=O | 2.75326 | 0.89515 | 0.74803 | 1.625 | 73.77 | -0.2542 | -0.0406 | 0.2136 | 1,553.1178 | 0.155822 | -460.13602 | -460.126005 | -460.125061 | -460.172142 | 34.531 | -1,793.998658 | -1,804.600422 | -1,815.26933 | -1,666.898592 |
gdb_6285 | CC(O)CC(N)C#N | 4.11405 | 1.09861 | 0.91015 | 1.567 | 69.49 | -0.2601 | 0.0164 | 0.2766 | 1,247.6825 | 0.153664 | -381.134202 | -381.125121 | -381.124177 | -381.167927 | 33.01 | -1,672.50664 | -1,682.805318 | -1,692.881858 | -1,552.925388 |
gdb_133808 | CCCNCC(F)(F)F | 3.67758 | 0.67395 | 0.65405 | 2.7185 | 65.79 | -0.2361 | 0.0721 | 0.3082 | 1,751.5806 | 0.154956 | -550.71442 | -550.704388 | -550.703444 | -550.750982 | 35.199 | -1,717.980963 | -1,728.571432 | -1,739.24034 | -1,591.110565 |
gdb_83050 | OC1C2CC=CC(O)C12 | 2.23733 | 1.83017 | 1.42378 | 2.6007 | 75.37 | -0.2441 | 0.0074 | 0.2515 | 997.4184 | 0.161168 | -423.016953 | -423.0091 | -423.008156 | -423.04889 | 31.754 | -1,855.958896 | -1,867.917963 | -1,878.586871 | -1,726.48873 |
gdb_102599 | CC#CCC(CO)CO | 3.19078 | 0.69451 | 0.60213 | 3.3907 | 84.1 | -0.2418 | 0.0543 | 0.2961 | 1,874.6228 | 0.179985 | -424.196809 | -424.185525 | -424.184581 | -424.235237 | 38.99 | -1,968.477535 | -1,980.060724 | -1,991.915624 | -1,829.709567 |
gdb_16614 | CC1=CC2CN2C1=O | 3.57031 | 2.21383 | 1.50907 | 4.0796 | 67.77 | -0.2482 | -0.0471 | 0.2011 | 829.4758 | 0.119514 | -362.679937 | -362.672981 | -362.672037 | -362.711143 | 25.96 | -1,536.740676 | -1,545.707779 | -1,554.005331 | -1,435.943277 |
gdb_69412 | OC12CC1C(C=C2)C#C | 3.22273 | 1.19312 | 1.14133 | 1.8811 | 79.44 | -0.2382 | 0.0086 | 0.2467 | 1,139.8576 | 0.134843 | -384.642022 | -384.633846 | -384.632902 | -384.67446 | 32.301 | -1,757.704792 | -1,767.684695 | -1,777.167611 | -1,642.175993 |
gdb_118411 | CCCC(CO)C#CC | 2.13619 | 0.76878 | 0.58635 | 1.8991 | 91.99 | -0.2467 | 0.0527 | 0.2994 | 1,974.8758 | 0.203059 | -388.27365 | -388.261851 | -388.260907 | -388.312347 | 40.686 | -2,153.029187 | -2,166.066942 | -2,179.107834 | -2,001.315081 |
gdb_23005 | CC1NC1C(=NO)C#C | 2.56296 | 1.16893 | 0.97279 | 1.1399 | 80.83 | -0.2319 | -0.0347 | 0.1972 | 1,266.3793 | 0.133488 | -417.902385 | -417.892902 | -417.891958 | -417.936883 | 34.791 | -1,623.533955 | -1,632.692449 | -1,642.175365 | -1,508.681611 |
gdb_42458 | C#CCC(=O)OCC#N | 7.49646 | 0.65507 | 0.60692 | 2.3315 | 69.64 | -0.2807 | -0.0145 | 0.2662 | 1,694.8275 | 0.097615 | -436.68534 | -436.675871 | -436.674926 | -436.721887 | 31.778 | -1,499.949823 | -1,506.451444 | -1,514.154744 | -1,406.49177 |
gdb_47949 | C1CC1C#CC#CC=O | 11.80426 | 0.43897 | 0.43778 | 5.4997 | 106.3 | -0.248 | -0.0771 | 0.1709 | 2,392.6981 | 0.110916 | -383.437004 | -383.427821 | -383.426877 | -383.472799 | 31.218 | -1,629.396772 | -1,636.967668 | -1,645.264592 | -1,529.345482 |
gdb_22219 | CC(CC#C)C(C)=NO | 3.32213 | 0.84089 | 0.72576 | 0.8545 | 84.68 | -0.2452 | 0.0118 | 0.257 | 1,577.3303 | 0.166681 | -403.085232 | -403.074375 | -403.07343 | -403.12151 | 39.149 | -1,886.533645 | -1,897.496227 | -1,908.757504 | -1,753.04993 |
gdb_54198 | CC1([NH2+]C2CC12)C([O-])=O | 2.85587 | 1.41854 | 1.25959 | 4.9762 | 70.97 | -0.2439 | 0.0208 | 0.2647 | 1,061.3475 | 0.148088 | -439.084837 | -439.076757 | -439.075813 | -439.11739 | 31.302 | -1,749.952546 | -1,760.879988 | -1,770.9559 | -1,627.246299 |
gdb_65809 | CC1(CCC1)OCC#C | 2.81774 | 1.14727 | 1.01446 | 0.9644 | 83.49 | -0.2516 | 0.0355 | 0.287 | 1,283.8295 | 0.180003 | -387.03679 | -387.027113 | -387.026169 | -387.071618 | 36.69 | -2,004.740025 | -2,017.332248 | -2,029.187148 | -1,863.969049 |
gdb_6593 | CC12CC(C1)(O2)C#C | 6.09886 | 1.35453 | 1.3538 | 1.9095 | 73.17 | -0.2368 | 0.019 | 0.2558 | 960.7854 | 0.128257 | -346.510242 | -346.502673 | -346.501729 | -346.541593 | 29.445 | -1,578.859707 | -1,588.331328 | -1,597.221876 | -1,471.775924 |
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