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_94205 | CC1OCC1(O)C1CN1 | 2.92626 | 1.21985 | 1.10623 | 2.064 | 74.6 | -0.2417 | 0.0493 | 0.291 | 1,196.3719 | 0.169994 | -440.235483 | -440.226179 | -440.225234 | -440.269945 | 34.532 | -1,844.141647 | -1,856.078123 | -1,867.3394 | -1,709.262352 |
gdb_127531 | Cn1c(=O)oc(n1)C#C | 4.07143 | 1.17716 | 0.91846 | 2.6854 | 72.96 | -0.2397 | -0.0506 | 0.1892 | 1,183.9919 | 0.088345 | -452.749583 | -452.741494 | -452.74055 | -452.782599 | 28.666 | -1,391.658712 | -1,398.137115 | -1,405.248047 | -1,302.362299 |
gdb_24078 | c1cc(oc1)OCC#N | 7.2819 | 0.80526 | 0.73857 | 4.0892 | 69.8 | -0.2224 | -0.0039 | 0.2185 | 1,429.3805 | 0.100864 | -436.703563 | -436.6956 | -436.694655 | -436.738052 | 27.84 | -1,511.384919 | -1,518.831569 | -1,526.534869 | -1,416.635453 |
gdb_87350 | CC1CC1(CC=O)C=O | 2.11289 | 1.19278 | 0.87718 | 3.4729 | 77.92 | -0.2535 | -0.0432 | 0.2104 | 1,356.4137 | 0.155612 | -423.037714 | -423.027753 | -423.026809 | -423.073597 | 34.939 | -1,868.986611 | -1,879.622888 | -1,890.291796 | -1,741.992594 |
gdb_88267 | CC1NC1C(=O)C(N)=O | 3.18567 | 1.04879 | 0.92884 | 0.777 | 71.4 | -0.2368 | -0.0666 | 0.1702 | 1,299.3448 | 0.135203 | -455.168477 | -455.159182 | -455.158238 | -455.203175 | 33.626 | -1,653.833227 | -1,663.109066 | -1,672.591982 | -1,538.850361 |
gdb_12577 | CC1=C(C(=O)OC1)C | 3.10803 | 2.0447 | 1.26224 | 4.9768 | 68.66 | -0.2624 | -0.03 | 0.2324 | 943.3596 | 0.129806 | -383.809397 | -383.801304 | -383.800359 | -383.842098 | 28.666 | -1,629.906309 | -1,639.048488 | -1,647.938408 | -1,523.413639 |
gdb_46879 | N=C1OCC2OC2C=C1 | 3.01979 | 1.61456 | 1.24717 | 3.9183 | 74.13 | -0.2464 | -0.0451 | 0.2013 | 998.1408 | 0.126033 | -437.8697 | -437.862518 | -437.861574 | -437.901578 | 27.812 | -1,615.294762 | -1,625.008602 | -1,633.898522 | -1,505.535908 |
gdb_63327 | CC1(CC(=O)CC1=O)C | 2.47489 | 1.41286 | 1.1304 | 1.7016 | 75.09 | -0.2398 | -0.0399 | 0.1998 | 1,145.1802 | 0.15665 | -423.08703 | -423.077772 | -423.076828 | -423.12141 | 34.52 | -1,899.932845 | -1,911.010261 | -1,921.679169 | -1,771.995682 |
gdb_75223 | CC1=CCC2(OC12)C#N | 3.94677 | 1.15321 | 1.02994 | 4.5648 | 75.87 | -0.2594 | -0.0169 | 0.2425 | 1,171.9707 | 0.12387 | -400.755866 | -400.74789 | -400.746946 | -400.788301 | 30.006 | -1,680.538755 | -1,689.75498 | -1,698.6449 | -1,571.385447 |
gdb_79038 | CC1C2C3C4CCC13C24 | 3.51078 | 1.58169 | 1.34435 | 0.1926 | 86.43 | -0.2606 | 0.095 | 0.3556 | 1,036.4136 | 0.184861 | -349.881826 | -349.874739 | -349.873795 | -349.912845 | 29.931 | -2,044.174573 | -2,058.392672 | -2,070.247572 | -1,901.269439 |
gdb_96986 | CN=C1OC2CN3C2C13 | 4.12271 | 1.34979 | 1.21626 | 2.4682 | 75.5 | -0.2396 | 0.011 | 0.2506 | 1,055.6966 | 0.137413 | -417.965528 | -417.958178 | -417.957234 | -417.997994 | 27.95 | -1,663.156756 | -1,673.653727 | -1,683.136643 | -1,547.029313 |
gdb_115603 | COC1(C)COC1CO | 2.62842 | 1.13698 | 0.99899 | 3.5268 | 74.68 | -0.2451 | 0.0593 | 0.3044 | 1,305.1139 | 0.180241 | -461.327942 | -461.31785 | -461.316906 | -461.363102 | 36.652 | -1,914.08882 | -1,926.419372 | -1,938.274272 | -1,773.014129 |
gdb_13418 | OCCC1CCOC1 | 5.68656 | 0.94945 | 0.85403 | 1.3584 | 71.09 | -0.2398 | 0.0756 | 0.3154 | 1,341.6045 | 0.177566 | -386.139147 | -386.130259 | -386.129315 | -386.174101 | 31.15 | -1,836.142162 | -1,848.339682 | -1,859.602214 | -1,704.321347 |
gdb_69332 | CC12CC(C)(C#C)C1N2 | 3.04649 | 1.27644 | 1.0868 | 1.4614 | 85.6 | -0.2466 | 0.0459 | 0.2925 | 1,198.6581 | 0.169033 | -365.949034 | -365.939784 | -365.93884 | -365.982352 | 35.959 | -1,937.744027 | -1,949.715644 | -1,960.977548 | -1,802.658909 |
gdb_46980 | N=C1OCC2CCC1C2 | 2.63879 | 1.74133 | 1.42347 | 3.3026 | 79.12 | -0.252 | 0.0311 | 0.2832 | 999.4611 | 0.175442 | -403.185766 | -403.178465 | -403.177521 | -403.21755 | 29.367 | -1,949.619635 | -1,962.813639 | -1,974.075543 | -1,813.315895 |
gdb_60501 | CC(C1CN1)C(=O)C#C | 3.06414 | 1.00771 | 0.89669 | 3.4893 | 79.07 | -0.2447 | -0.0624 | 0.1823 | 1,345.1068 | 0.145149 | -401.89658 | -401.886856 | -401.885912 | -401.932203 | 34.662 | -1,768.495437 | -1,778.391881 | -1,788.467793 | -1,647.971666 |
gdb_27115 | c1c[nH]c(c1N)OC=O | 3.22047 | 1.18323 | 0.90667 | 3.2791 | 69.71 | -0.1914 | -0.0024 | 0.1891 | 1,219.0384 | 0.112794 | -453.986085 | -453.977456 | -453.976512 | -454.019979 | 30.989 | -1,539.723226 | -1,547.639879 | -1,555.936803 | -1,437.606804 |
gdb_116920 | CCCC#CC1NC1C | 5.00818 | 0.53482 | 0.50399 | 1.288 | 94.93 | -0.2306 | 0.0465 | 0.2771 | 2,277.2693 | 0.192738 | -367.171228 | -367.160485 | -367.159541 | -367.209293 | 37.945 | -2,076.830142 | -2,089.641993 | -2,102.089889 | -1,931.352848 |
gdb_89354 | OC1CC2(O)CC12C=O | 2.55794 | 1.5326 | 1.17377 | 3.1521 | 71.05 | -0.2319 | -0.0253 | 0.2066 | 1,061.5059 | 0.133855 | -458.940183 | -458.931573 | -458.930629 | -458.973212 | 32.683 | -1,671.451798 | -1,681.158107 | -1,690.641023 | -1,555.781809 |
gdb_44121 | O=C1CC2C(C#N)N2C1 | 2.4994 | 1.65109 | 1.34845 | 4.1296 | 68.6 | -0.2515 | -0.0382 | 0.2133 | 969.6402 | 0.113186 | -416.816442 | -416.80901 | -416.808066 | -416.848833 | 27.917 | -1,569.946569 | -1,578.614979 | -1,586.911903 | -1,467.143025 |
gdb_51489 | O=CCC1C=CC2NC12 | 4.17661 | 0.98703 | 0.87315 | 3.5694 | 78.06 | -0.2419 | -0.0206 | 0.2214 | 1,310.8613 | 0.148152 | -401.932166 | -401.924115 | -401.923171 | -401.965881 | 30.078 | -1,790.825972 | -1,801.772239 | -1,811.848151 | -1,669.104914 |
gdb_66604 | OC12C3C1N1CC2=CC31 | 3.04627 | 2.19166 | 1.87369 | 2.0394 | 78.52 | -0.1941 | -0.0356 | 0.1585 | 787.6102 | 0.12447 | -400.597062 | -400.590637 | -400.589693 | -400.627159 | 27.514 | -1,580.887816 | -1,591.077307 | -1,599.967227 | -1,470.267392 |
gdb_56038 | NC(=O)OC1CCCO1 | 3.91176 | 0.95117 | 0.93591 | 3.6427 | 68.53 | -0.2638 | 0.0586 | 0.3224 | 1,326.1643 | 0.148651 | -476.281536 | -476.272679 | -476.271734 | -476.31666 | 31.832 | -1,736.707086 | -1,747.146326 | -1,757.22161 | -1,615.358141 |
gdb_114197 | OCC1OC2(CC2)C1=O | 2.87554 | 1.20222 | 0.95987 | 2.1701 | 70.91 | -0.2517 | -0.0364 | 0.2152 | 1,234.0238 | 0.133975 | -458.937466 | -458.928758 | -458.927813 | -458.971434 | 31.877 | -1,669.746856 | -1,679.391669 | -1,688.873958 | -1,554.666098 |
gdb_17402 | CC1CC11OC2CC12 | 4.21752 | 1.64077 | 1.54942 | 1.4951 | 72.17 | -0.2236 | 0.0803 | 0.3039 | 912.3458 | 0.152994 | -347.74419 | -347.736761 | -347.735817 | -347.775597 | 29.009 | -1,725.321563 | -1,736.65814 | -1,746.73468 | -1,604.901958 |
gdb_92536 | CC1CC2COC2C1O | 3.00967 | 1.43147 | 1.18709 | 2.8018 | 77.3 | -0.237 | 0.0576 | 0.2946 | 1,119.5586 | 0.18367 | -424.214192 | -424.205739 | -424.204795 | -424.247041 | 32.99 | -1,979.385524 | -1,992.745191 | -2,004.600091 | -1,837.116684 |
gdb_33715 | N#CC12N=CN3CC1C23 | 4.08355 | 1.55004 | 1.31066 | 4.7007 | 69.74 | -0.2565 | -0.0348 | 0.2216 | 924.0718 | 0.103044 | -395.681678 | -395.675328 | -395.674384 | -395.712331 | 25.188 | -1,473.452628 | -1,481.911449 | -1,489.615377 | -1,376.19187 |
gdb_106879 | COC12CC1(NC2)C=O | 1.97294 | 1.85571 | 1.14961 | 2.0654 | 75.97 | -0.2097 | -0.0289 | 0.1809 | 1,098.9214 | 0.146132 | -439.031027 | -439.022187 | -439.021243 | -439.064615 | 32.523 | -1,716.186287 | -1,726.636822 | -1,736.712734 | -1,594.129511 |
gdb_13221 | OCC(O)C1COC1 | 2.9599 | 1.54985 | 1.08334 | 1.9357 | 63.35 | -0.2421 | 0.0495 | 0.2916 | 1,073.2837 | 0.152768 | -422.037475 | -422.028625 | -422.027681 | -422.071577 | 31.236 | -1,636.008834 | -1,646.452467 | -1,656.529006 | -1,516.768319 |
gdb_103558 | CC1C(=O)CC1(O)CO | 2.7548 | 1.17935 | 0.99728 | 4.6419 | 72.28 | -0.2352 | -0.0143 | 0.2209 | 1,240.9587 | 0.156041 | -460.168063 | -460.158214 | -460.15727 | -460.202885 | 36.196 | -1,814.105929 | -1,824.81186 | -1,835.480768 | -1,686.190102 |
gdb_93241 | CC1COC(=N)C(C)N1 | 2.67083 | 1.35173 | 0.94866 | 2.8433 | 80.88 | -0.2263 | 0.0195 | 0.2458 | 1,277.9389 | 0.183695 | -420.422259 | -420.413103 | -420.412159 | -420.456102 | 34.799 | -1,949.074329 | -1,961.99223 | -1,973.84713 | -1,807.069043 |
gdb_86433 | CC1CC(C)N=C(C)O1 | 1.87341 | 1.64312 | 0.9316 | 1.813 | 85.01 | -0.2375 | 0.0326 | 0.2701 | 1,333.6288 | 0.193614 | -404.392875 | -404.383224 | -404.38228 | -404.427062 | 36.327 | -2,079.239776 | -2,092.73624 | -2,105.184136 | -1,931.072979 |
gdb_78700 | CN1C2C3C1C2C31CN1 | 5.40643 | 1.11569 | 1.10803 | 0.8324 | 80.91 | -0.2129 | 0.0824 | 0.2953 | 1,165.8847 | 0.159661 | -381.930914 | -381.923485 | -381.92254 | -381.96244 | 30.16 | -1,777.769393 | -1,789.994523 | -1,800.662803 | -1,647.937153 |
gdb_51265 | O=CNC1=CC2NC2C1 | 4.35348 | 1.0713 | 0.91934 | 2.9964 | 78.63 | -0.2132 | -0.0082 | 0.205 | 1,241.0576 | 0.138035 | -418.015961 | -418.008293 | -418.007349 | -418.048612 | 29.366 | -1,694.803918 | -1,705.10134 | -1,714.584256 | -1,578.792564 |
gdb_92953 | OC1CC=CC1(O)C=O | 2.10794 | 1.70364 | 1.40262 | 2.6636 | 69.07 | -0.2446 | -0.0371 | 0.2075 | 1,006.3738 | 0.134565 | -458.974294 | -458.96569 | -458.964746 | -459.008056 | 32.266 | -1,692.856757 | -1,702.566831 | -1,712.049747 | -1,577.646732 |
gdb_108275 | CCC12CCC1C(=N)O2 | 2.68139 | 1.40507 | 1.08894 | 2.979 | 80.46 | -0.2546 | 0.0286 | 0.2832 | 1,186.3171 | 0.17106 | -403.147056 | -403.138442 | -403.137498 | -403.180406 | 32.917 | -1,925.328761 | -1,937.698846 | -1,948.96075 | -1,790.007701 |
gdb_87412 | CC1CC11C2C3OC1C23 | 3.42154 | 1.38505 | 1.31135 | 1.628 | 78.75 | -0.2276 | 0.0809 | 0.3085 | 1,059.0655 | 0.159003 | -385.800232 | -385.792671 | -385.791727 | -385.832086 | 30.421 | -1,856.640371 | -1,868.783298 | -1,879.452206 | -1,727.374145 |
gdb_1272 | CC(=O)CCCO | 7.85219 | 1.03564 | 0.93603 | 3.8961 | 61.44 | -0.2439 | -0.0087 | 0.2352 | 1,207.6711 | 0.145338 | -346.873992 | -346.864937 | -346.863992 | -346.908901 | 30.163 | -1,573.945684 | -1,583.372124 | -1,592.855668 | -1,464.594711 |
gdb_14382 | CC1(C)C2C3CC1N23 | 3.62394 | 2.14803 | 1.84138 | 1.6857 | 73.64 | -0.2387 | 0.0814 | 0.3202 | 819.1964 | 0.16618 | -327.874608 | -327.867411 | -327.866467 | -327.905332 | 28.985 | -1,794.889093 | -1,807.259805 | -1,817.929341 | -1,667.303336 |
gdb_114410 | COC1CC2C1OC2=N | 3.59813 | 1.11818 | 1.07268 | 3.3032 | 73.94 | -0.2586 | 0.0266 | 0.2852 | 1,202.1365 | 0.147554 | -439.051334 | -439.043076 | -439.042132 | -439.084798 | 30.569 | -1,728.929112 | -1,739.744857 | -1,749.820769 | -1,606.794525 |
gdb_127307 | Cn1ccc(=O)c(n1)N | 3.21437 | 1.43637 | 0.9993 | 4.4014 | 79.39 | -0.1993 | -0.0222 | 0.1771 | 1,137.1414 | 0.12599 | -434.108031 | -434.099787 | -434.098842 | -434.140842 | 30.93 | -1,603.9745 | -1,613.021297 | -1,621.91059 | -1,494.440921 |
gdb_36276 | N#CCC1C2C3OC3C12 | 4.55156 | 1.01688 | 0.94585 | 5.1683 | 71.89 | -0.2517 | 0.0303 | 0.282 | 1,218.582 | 0.124014 | -400.672365 | -400.664802 | -400.663858 | -400.705622 | 28.691 | -1,628.141126 | -1,637.616512 | -1,646.506432 | -1,519.503631 |
gdb_68176 | CC12CC(C1)C(=C2)C#C | 4.12486 | 1.11954 | 1.02335 | 0.9578 | 92.39 | -0.2132 | -0.0225 | 0.1908 | 1,226.8866 | 0.158837 | -348.703385 | -348.695234 | -348.69429 | -348.73561 | 32.891 | -1,932.54386 | -1,944.317184 | -1,954.986092 | -1,803.766463 |
gdb_13881 | CC(O)C1COC=N1 | 4.11175 | 1.5225 | 1.43199 | 1.107 | 64.29 | -0.2524 | 0.014 | 0.2665 | 933.3542 | 0.143011 | -401.015096 | -401.007291 | -401.006347 | -401.047504 | 28.637 | -1,610.037492 | -1,620.248318 | -1,629.731862 | -1,496.367374 |
gdb_56947 | OC(C#C)C1OC1C#C | 3.93975 | 1.0379 | 0.90104 | 1.6851 | 74.1 | -0.2649 | 0.007 | 0.2719 | 1,254.5476 | 0.108594 | -420.517753 | -420.508596 | -420.507652 | -420.551943 | 33.569 | -1,543.391643 | -1,550.978227 | -1,559.275151 | -1,442.077178 |
gdb_83859 | OC1C2COCC(=O)C12 | 2.1379 | 1.86173 | 1.32962 | 2.8112 | 68.03 | -0.2303 | -0.0215 | 0.2088 | 997.2677 | 0.136821 | -458.956759 | -458.949014 | -458.94807 | -458.989118 | 29.856 | -1,681.853387 | -1,692.102491 | -1,701.585407 | -1,565.762967 |
gdb_55512 | CC(=O)NC(=N)C(=O)N | 3.39234 | 0.99439 | 0.77928 | 4.1069 | 69.7 | -0.2411 | -0.0516 | 0.1895 | 1,403.3386 | 0.123211 | -471.27231 | -471.262576 | -471.261632 | -471.308145 | 33.946 | -1,570.385198 | -1,578.496379 | -1,587.386299 | -1,462.493183 |
gdb_126193 | CCc1c(nnn1C)C | 1.92592 | 1.76069 | 0.99888 | 4.6554 | 82.38 | -0.2324 | 0.0091 | 0.2415 | 1,240.3055 | 0.170502 | -399.34975 | -399.339829 | -399.338885 | -399.38545 | 34.6 | -1,891.645961 | -1,903.195264 | -1,914.457168 | -1,757.439356 |
gdb_25192 | N=C1N=CN=CNC1=O | 2.59958 | 1.86425 | 1.23575 | 3.9264 | 69.25 | -0.2653 | -0.0738 | 0.1915 | 950.0678 | 0.091824 | -448.962811 | -448.955708 | -448.954764 | -448.994738 | 26.071 | -1,364.586091 | -1,371.682591 | -1,378.793523 | -1,274.246131 |
gdb_17914 | CC1C2COC1C=C2 | 3.33248 | 2.22723 | 2.13602 | 1.4816 | 70.75 | -0.2368 | 0.0111 | 0.248 | 768.9292 | 0.156234 | -347.803327 | -347.796815 | -347.795871 | -347.833498 | 26.72 | -1,762.430563 | -1,774.342566 | -1,784.419105 | -1,641.235357 |
gdb_107873 | CC1C2C3OC2(CO)C13 | 3.6093 | 1.20342 | 1.06887 | 2.1936 | 75.14 | -0.2369 | 0.0675 | 0.3044 | 1,186.1906 | 0.158105 | -422.930632 | -422.922323 | -422.921379 | -422.963514 | 32.091 | -1,801.791692 | -1,813.464614 | -1,824.133522 | -1,672.914521 |
gdb_129031 | N=C1C=CC(=O)ON=N1 | 3.41933 | 1.44694 | 1.10905 | 3.5421 | 69.12 | -0.2831 | -0.118 | 0.1651 | 1,008.71 | 0.075767 | -468.755685 | -468.748178 | -468.747234 | -468.788275 | 27.062 | -1,246.883601 | -1,252.838034 | -1,259.35597 | -1,163.697243 |
gdb_5574 | CCc1c([nH]cn1)O | 3.2389 | 1.80503 | 1.2425 | 2.5471 | 67.05 | -0.1944 | 0.0456 | 0.24 | 971.1839 | 0.131299 | -379.962322 | -379.954295 | -379.953351 | -379.9951 | 29.185 | -1,564.993013 | -1,574.17598 | -1,583.066528 | -1,458.188471 |
gdb_90818 | CC1CC2C3C4C3N2C14 | 3.29338 | 1.74881 | 1.53737 | 1.6203 | 79.81 | -0.2192 | 0.089 | 0.3081 | 947.5231 | 0.174045 | -365.956697 | -365.94986 | -365.948916 | -365.987712 | 28.669 | -1,942.552628 | -1,956.038424 | -1,967.300328 | -1,806.022358 |
gdb_47738 | C1CC2(CC2)C(=O)NC1 | 2.49265 | 1.68372 | 1.13644 | 3.7073 | 79.86 | -0.2378 | 0.034 | 0.2718 | 1,111.4209 | 0.173966 | -403.193652 | -403.185613 | -403.184669 | -403.226232 | 31.707 | -1,954.568171 | -1,967.299073 | -1,978.560977 | -1,818.763928 |
gdb_10994 | OC1C2CC1(O)CO2 | 2.95756 | 2.41814 | 1.76597 | 2.2274 | 59.55 | -0.2347 | 0.0531 | 0.2878 | 774.978 | 0.130962 | -420.841165 | -420.834225 | -420.833281 | -420.87174 | 27.744 | -1,513.165162 | -1,523.030231 | -1,531.920779 | -1,405.082385 |
gdb_28009 | c1c(c(cn1C=O)O)O | 3.76587 | 1.11823 | 0.86221 | 2.3174 | 69.98 | -0.2145 | -0.0261 | 0.1884 | 1,226.7988 | 0.100621 | -473.866783 | -473.858613 | -473.857669 | -473.899402 | 30.325 | -1,477.131086 | -1,484.447213 | -1,492.151141 | -1,380.952154 |
gdb_70335 | CC12NC1CC1CC21O | 2.16967 | 2.04227 | 1.36628 | 1.314 | 77.85 | -0.2265 | 0.0771 | 0.3036 | 1,016.991 | 0.171619 | -403.119132 | -403.111014 | -403.11007 | -403.150975 | 33.287 | -1,907.8062 | -1,920.487529 | -1,931.749433 | -1,771.539483 |
gdb_23689 | c1cnc(=O)oc1F | 3.9535 | 2.00884 | 1.33202 | 4.5784 | 52.82 | -0.2691 | -0.0814 | 0.1876 | 792.1027 | 0.05994 | -458.615665 | -458.609576 | -458.608632 | -458.646267 | 21.896 | -1,127.183122 | -1,132.250257 | -1,137.582828 | -1,059.009289 |
gdb_64091 | CC1(CNC(=O)NC1)C | 3.22345 | 1.20176 | 1.09737 | 4.1651 | 78.56 | -0.2346 | 0.0543 | 0.2888 | 1,202.3997 | 0.184258 | -420.470984 | -420.461774 | -420.46083 | -420.504413 | 35.458 | -1,979.649705 | -1,992.53372 | -2,004.38862 | -1,837.38463 |
gdb_50591 | O=CC1CCC2CCC12 | 3.00954 | 1.24472 | 1.01517 | 3.0075 | 82.21 | -0.2419 | -0.0186 | 0.2233 | 1,223.3212 | 0.184201 | -387.105889 | -387.097646 | -387.096702 | -387.139444 | 31.593 | -2,048.10027 | -2,061.592341 | -2,073.447241 | -1,906.530474 |
gdb_22753 | CC1(O)C2OC2C1=NO | 2.3543 | 1.49242 | 1.16885 | 1.362 | 68.8 | -0.2541 | -0.0117 | 0.2424 | 1,086.4021 | 0.120876 | -474.926346 | -474.917444 | -474.9165 | -474.959612 | 33.138 | -1,514.164784 | -1,522.798681 | -1,531.688601 | -1,405.020889 |
gdb_50490 | O=CC1CC(CN1)C#N | 3.89845 | 0.96083 | 0.89502 | 2.9115 | 73.57 | -0.2473 | -0.0468 | 0.2005 | 1,292.4519 | 0.137394 | -418.032679 | -418.024336 | -418.023392 | -418.066456 | 30.134 | -1,705.294613 | -1,715.168467 | -1,724.651383 | -1,589.989834 |
gdb_24888 | C#Cc1cccc(=O)[nH]1 | 3.38955 | 1.27557 | 0.92679 | 4.0019 | 84.7 | -0.2187 | -0.0627 | 0.156 | 1,170.658 | 0.102317 | -399.590545 | -399.58316 | -399.582216 | -399.62244 | 28.475 | -1,577.14096 | -1,584.950937 | -1,592.654865 | -1,481.019759 |
gdb_40542 | C1OC1C1=NC2CC2N1 | 4.81596 | 1.12508 | 1.03909 | 1.774 | 73.74 | -0.2143 | 0.0074 | 0.2217 | 1,164.5097 | 0.137703 | -417.976543 | -417.969221 | -417.968277 | -418.008551 | 28.566 | -1,670.068768 | -1,680.583309 | -1,690.066225 | -1,553.653926 |
gdb_46807 | N=C1OCC2CC12C#C | 2.65706 | 1.64467 | 1.19105 | 3.3448 | 76.96 | -0.2485 | 0.0176 | 0.2661 | 1,037.8338 | 0.124683 | -400.720436 | -400.712687 | -400.711743 | -400.752566 | 30.078 | -1,658.306112 | -1,667.664781 | -1,676.554701 | -1,548.961413 |
gdb_87895 | CC1NC11CC=CC1=O | 2.68303 | 1.51856 | 1.12739 | 2.9647 | 79.53 | -0.2435 | -0.0508 | 0.1926 | 1,112.8446 | 0.148512 | -401.969616 | -401.961513 | -401.960569 | -402.002246 | 30.927 | -1,814.326184 | -1,825.239821 | -1,835.315733 | -1,691.924279 |
gdb_52101 | N=COCC12CC1CC2 | 4.88027 | 0.7776 | 0.74215 | 3.5307 | 83.08 | -0.2558 | 0.0253 | 0.2811 | 1,578.1135 | 0.170829 | -403.11412 | -403.105067 | -403.104122 | -403.149866 | 32.723 | -1,904.661125 | -1,916.755733 | -1,928.01701 | -1,770.843576 |
gdb_97677 | C1C(CO1)(C#CCO)O | 3.49914 | 0.73556 | 0.69632 | 3.3982 | 74.48 | -0.249 | 0.0145 | 0.2635 | 1,646.8041 | 0.133122 | -458.888461 | -458.878513 | -458.877569 | -458.925191 | 34.129 | -1,638.995777 | -1,647.862479 | -1,657.345395 | -1,525.648199 |
gdb_89469 | CC1OC2(C)CCC12O | 2.11204 | 1.58418 | 1.45709 | 2.1655 | 78.22 | -0.2339 | 0.0658 | 0.2997 | 1,089.4562 | 0.18042 | -424.209052 | -424.199691 | -424.198747 | -424.242586 | 36.127 | -1,976.160128 | -1,988.950016 | -2,000.804916 | -1,834.321131 |
gdb_87752 | CC1CC11CC(O1)C=O | 4.72582 | 0.85816 | 0.81589 | 3.0209 | 77.29 | -0.2353 | -0.034 | 0.2013 | 1,445.7881 | 0.156507 | -423.001806 | -422.992592 | -422.991647 | -423.036693 | 33.431 | -1,846.454018 | -1,857.559044 | -1,868.227325 | -1,718.835002 |
gdb_68810 | OC12CC1(O)C(C2)C#C | 2.91182 | 1.27951 | 1.07966 | 1.8333 | 74.88 | -0.2284 | 0.0466 | 0.2751 | 1,142.3012 | 0.132889 | -421.750441 | -421.7413 | -421.740356 | -421.784044 | 34.598 | -1,689.062838 | -1,698.436567 | -1,707.919483 | -1,574.009063 |
gdb_33120 | Cc1c[nH]cc1CCO | 2.99017 | 0.99321 | 0.79469 | 2.4887 | 82.23 | -0.1978 | 0.0511 | 0.249 | 1,451.5997 | 0.171073 | -403.185853 | -403.176122 | -403.175178 | -403.221102 | 35.354 | -1,949.674228 | -1,961.343385 | -1,972.605289 | -1,815.544807 |
gdb_12512 | CC1=CCOCC=C1 | 3.58234 | 1.78843 | 1.2748 | 1.1674 | 77.83 | -0.2147 | -0.0219 | 0.1928 | 980.0323 | 0.154615 | -347.808256 | -347.800646 | -347.799702 | -347.840049 | 28.963 | -1,765.523554 | -1,776.746553 | -1,786.823092 | -1,645.346168 |
gdb_43428 | N=C1NC(=N)C(=C1)C#N | 3.28045 | 1.30119 | 0.93165 | 5.5018 | 80.11 | -0.2666 | -0.1029 | 0.1638 | 1,147.128 | 0.091402 | -411.834187 | -411.82668 | -411.825735 | -411.866372 | 27.786 | -1,420.549227 | -1,427.39284 | -1,434.503144 | -1,330.627187 |
gdb_118782 | COCC1(C)CC1(C)O | 2.96577 | 0.96466 | 0.83899 | 1.7085 | 83.83 | -0.2477 | 0.0706 | 0.3183 | 1,492.2576 | 0.201938 | -425.40382 | -425.392716 | -425.391772 | -425.439733 | 40.622 | -2,098.036181 | -2,111.509427 | -2,124.550319 | -1,944.319066 |
gdb_103890 | CC1(CO)CC1CC=O | 4.29571 | 0.6993 | 0.66974 | 2.8441 | 80.93 | -0.2441 | -0.0187 | 0.2254 | 1,701.6144 | 0.179228 | -424.219062 | -424.208468 | -424.207523 | -424.255624 | 37.525 | -1,982.441493 | -1,994.457663 | -2,006.311935 | -1,842.502593 |
gdb_10078 | CCC(CC)NC=O | 2.00332 | 1.74369 | 1.06581 | 3.5936 | 76 | -0.2482 | 0.0343 | 0.2825 | 1,195.1449 | 0.18734 | -366.304268 | -366.294195 | -366.293251 | -366.340355 | 35.26 | -1,927.486137 | -1,939.828612 | -1,951.684139 | -1,789.638725 |
gdb_51811 | O=COC1OCC2OC12 | 4.37733 | 1.04505 | 0.92854 | 5.6576 | 62.91 | -0.2789 | 0.0007 | 0.2795 | 1,214.7349 | 0.111848 | -494.895434 | -494.887675 | -494.88673 | -494.928966 | 27.357 | -1,507.038165 | -1,515.500751 | -1,523.797047 | -1,404.798751 |
gdb_2525 | CNC(C=O)C=O | 3.43242 | 2.13097 | 1.39606 | 4.223 | 55.26 | -0.2483 | -0.046 | 0.2024 | 839.3759 | 0.10998 | -361.705669 | -361.697364 | -361.696419 | -361.739556 | 26.927 | -1,320.059935 | -1,327.290722 | -1,334.995277 | -1,229.815984 |
gdb_4111 | ON=C1COCC1O | 3.04361 | 1.87281 | 1.21458 | 1.6898 | 60.22 | -0.2601 | -0.0096 | 0.2505 | 940.2622 | 0.118218 | -436.886204 | -436.878394 | -436.87745 | -436.918538 | 28.332 | -1,392.823369 | -1,401.253325 | -1,409.550876 | -1,292.221754 |
gdb_111056 | CCC1C2CC1(CC)C2 | 2.93532 | 1.03941 | 0.90297 | 0.2689 | 93.73 | -0.2777 | 0.0928 | 0.3705 | 1,469.0116 | 0.229109 | -352.319898 | -352.310157 | -352.309213 | -352.354715 | 37.423 | -2,318.383456 | -2,334.490357 | -2,348.717241 | -2,151.119677 |
gdb_110662 | OCC1C2C3N2CC=C13 | 3.47916 | 1.31259 | 1.20552 | 1.6547 | 77.71 | -0.2131 | -0.0457 | 0.1674 | 1,076.8122 | 0.147683 | -401.808952 | -401.801358 | -401.800414 | -401.841038 | 29.998 | -1,713.508078 | -1,724.741117 | -1,734.817029 | -1,590.764808 |
gdb_110294 | CCC1C(O)C2C(C)N12 | 2.10979 | 1.43576 | 1.24662 | 1.7992 | 81.92 | -0.2231 | 0.0591 | 0.2822 | 1,185.5498 | 0.193767 | -404.298555 | -404.28898 | -404.288036 | -404.332641 | 36.399 | -2,020.053127 | -2,033.597282 | -2,046.045178 | -1,871.822951 |
gdb_45438 | O=C1NC2CCC1OC2 | 2.55843 | 1.69277 | 1.67282 | 4.3592 | 70.59 | -0.2297 | 0.029 | 0.2587 | 931.9622 | 0.151378 | -439.131697 | -439.124458 | -439.123513 | -439.163478 | 28.586 | -1,779.357618 | -1,790.812795 | -1,800.888079 | -1,656.166933 |
gdb_121434 | CCOC(=NCCO)C | 2.32025 | 0.86118 | 0.6499 | 2.7206 | 83.2 | -0.2437 | 0.0223 | 0.266 | 1,771.3374 | 0.191443 | -441.495622 | -441.484446 | -441.483501 | -441.53356 | 38.789 | -2,007.038591 | -2,019.577476 | -2,032.024744 | -1,860.969556 |
gdb_5942 | CCC(C)(C)CC#C | 4.15459 | 1.11288 | 1.10387 | 0.6671 | 83.75 | -0.2589 | 0.051 | 0.3099 | 1,218.0776 | 0.197126 | -313.051009 | -313.04088 | -313.039936 | -313.08513 | 38.145 | -2,053.84386 | -2,067.041001 | -2,079.489525 | -1,908.641415 |
gdb_91487 | OC1CC2CC1(O2)C=O | 2.59461 | 1.70148 | 1.29528 | 4.1122 | 68.27 | -0.2513 | -0.0329 | 0.2184 | 995.9838 | 0.135674 | -458.942537 | -458.934803 | -458.933859 | -458.974946 | 29.777 | -1,672.928954 | -1,683.184961 | -1,692.667877 | -1,556.869909 |
gdb_103219 | CCC1(O)C2C3CN2C13 | 3.70251 | 1.28572 | 1.14352 | 2.0056 | 78.85 | -0.2395 | 0.0759 | 0.3154 | 1,145.4104 | 0.170809 | -403.051663 | -403.043572 | -403.042628 | -403.084106 | 32.234 | -1,865.468795 | -1,878.167067 | -1,889.428971 | -1,729.578584 |
gdb_35878 | C#CC1CCCC1C#N | 2.17579 | 1.54846 | 1.09851 | 4.0116 | 80.79 | -0.2698 | 0.0266 | 0.2964 | 1,148.2845 | 0.148321 | -364.810432 | -364.801639 | -364.800694 | -364.844687 | 32.303 | -1,851.112644 | -1,861.593927 | -1,871.669212 | -1,729.986465 |
gdb_36384 | C#CCC1CN1CC#N | 2.20129 | 1.3189 | 1.05329 | 2.4709 | 77.66 | -0.253 | 0.0161 | 0.2691 | 1,193.7827 | 0.134361 | -380.810426 | -380.801252 | -380.800308 | -380.844981 | 33.223 | -1,702.504708 | -1,711.85773 | -1,721.340646 | -1,587.944155 |
gdb_34127 | N#CC12CC3NC1C3N2 | 3.55211 | 1.47621 | 1.38611 | 4.2143 | 73.63 | -0.2523 | 0.01 | 0.2624 | 952.2773 | 0.128022 | -396.883026 | -396.876598 | -396.875654 | -396.913779 | 26.361 | -1,599.45769 | -1,609.644671 | -1,618.534591 | -1,488.888722 |
gdb_29860 | Cn1cc2c(c1)COC2 | 4.80659 | 1.16626 | 0.9563 | 3.5517 | 80.63 | -0.2058 | 0.0332 | 0.239 | 1,219.2943 | 0.149787 | -401.97297 | -401.964901 | -401.963957 | -402.00619 | 29.639 | -1,816.43085 | -1,827.365821 | -1,837.441733 | -1,694.399174 |
gdb_132508 | Cc1ccc(c(c1)C)F | 3.01399 | 1.28329 | 0.91018 | 1.3476 | 83.39 | -0.2274 | -0.0014 | 0.226 | 1,259.6484 | 0.146869 | -409.999971 | -409.991173 | -409.990229 | -410.034515 | 32.223 | -1,885.418561 | -1,895.896707 | -1,905.972619 | -1,764.613039 |
gdb_62053 | NC(CNC1CC1)C#N | 4.22147 | 0.68987 | 0.61991 | 4.7858 | 81 | -0.2355 | 0.0268 | 0.2623 | 1,779.3929 | 0.171337 | -399.303218 | -399.293361 | -399.292417 | -399.339049 | 35.64 | -1,862.446712 | -1,874.036176 | -1,885.29808 | -1,728.322311 |
gdb_119074 | CCC1(COC1)CCO | 2.59798 | 1.00191 | 0.8245 | 0.5453 | 81.42 | -0.245 | 0.0714 | 0.3164 | 1,489.9757 | 0.204405 | -425.396944 | -425.38644 | -425.385496 | -425.433513 | 37.784 | -2,093.721429 | -2,107.57118 | -2,120.612072 | -1,940.41596 |
gdb_11761 | C#CC12CC(O1)C=C2 | 4.94515 | 1.79972 | 1.62679 | 1.8664 | 67.85 | -0.2416 | -0.0072 | 0.2344 | 800.0709 | 0.106641 | -345.313932 | -345.307571 | -345.306627 | -345.344099 | 25.708 | -1,456.016035 | -1,464.468582 | -1,472.173137 | -1,361.560243 |
gdb_75682 | CC1C(=O)C2NC12C=O | 2.97551 | 1.27581 | 1.07051 | 1.6055 | 72.05 | -0.2521 | -0.0614 | 0.1907 | 1,131.9627 | 0.122513 | -437.867574 | -437.859133 | -437.858189 | -437.900813 | 30.704 | -1,613.960678 | -1,622.884484 | -1,631.774404 | -1,505.055864 |
gdb_63046 | CC1(O)C2NC3C2NC13 | 2.62974 | 2.03827 | 1.55694 | 1.875 | 73.83 | -0.2131 | 0.0652 | 0.2783 | 915.7234 | 0.161493 | -419.138673 | -419.131361 | -419.130416 | -419.169741 | 30.605 | -1,771.464182 | -1,783.762103 | -1,794.430384 | -1,641.08852 |
gdb_103395 | CCC1(O)C2NC2C1=O | 2.34972 | 1.51128 | 1.30599 | 2.4376 | 72.07 | -0.2362 | -0.0244 | 0.2118 | 1,074.6616 | 0.145844 | -439.04992 | -439.040906 | -439.039962 | -439.08355 | 33.561 | -1,728.041814 | -1,738.383163 | -1,748.459075 | -1,606.011394 |
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