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_3439 | CC1C=CC2OC12 | 4.52042 | 3.00906 | 2.17264 | 1.7843 | 60.76 | -0.2448 | 0.0008 | 0.2456 | 637.9812 | 0.125974 | -308.505718 | -308.499699 | -308.498755 | -308.535243 | 23.372 | -1,479.868907 | -1,489.423987 | -1,497.722166 | -1,380.766411 |
gdb_19181 | CN1C2C=CC1C2=O | 3.00306 | 2.5283 | 1.88261 | 1.5782 | 66.72 | -0.2384 | -0.0001 | 0.2383 | 755.6838 | 0.118855 | -362.623257 | -362.616507 | -362.615563 | -362.653952 | 26.067 | -1,501.173465 | -1,510.269836 | -1,518.567387 | -1,400.05541 |
gdb_109408 | CCC1C(=O)C2NC12C | 2.2954 | 1.41275 | 1.04925 | 3.8871 | 80.13 | -0.2299 | -0.0157 | 0.2141 | 1,233.6907 | 0.169461 | -403.13087 | -403.121522 | -403.120578 | -403.165063 | 34.699 | -1,915.171901 | -1,927.081394 | -1,938.343298 | -1,780.37983 |
gdb_28449 | Cc1cnc(c(n1)C)C | 2.9931 | 1.38276 | 0.96267 | 0.5809 | 87.39 | -0.2355 | -0.0347 | 0.2008 | 1,250.1837 | 0.158725 | -382.146857 | -382.137652 | -382.136708 | -382.18103 | 33.451 | -1,913.275569 | -1,924.386243 | -1,935.055151 | -1,785.104345 |
gdb_21754 | c12c(non1)onn2 | 5.4915 | 2.37128 | 1.65614 | 1.3054 | 49.01 | -0.3119 | -0.1328 | 0.1791 | 644.9344 | 0.036614 | -445.451882 | -445.446612 | -445.445668 | -445.481324 | 18.857 | -811.830984 | -815.633688 | -819.780268 | -755.544681 |
gdb_103623 | CC1C(O)CC1(O)CO | 2.64516 | 1.21446 | 1.07423 | 3.7583 | 74.71 | -0.2436 | 0.0545 | 0.298 | 1,228.1734 | 0.180798 | -461.347901 | -461.337998 | -461.337054 | -461.382114 | 37.719 | -1,926.613272 | -1,939.062423 | -1,950.917323 | -1,784.94433 |
gdb_107868 | OCC12CN3C1C(=O)C23 | 2.73311 | 1.51079 | 1.16123 | 3.9833 | 69.51 | -0.2486 | -0.017 | 0.2316 | 1,052.6403 | 0.123535 | -437.785288 | -437.777534 | -437.77659 | -437.817941 | 29.134 | -1,562.325473 | -1,571.680377 | -1,580.570297 | -1,453.052938 |
gdb_75406 | CC1=CCC=CCC=C1 | 2.45922 | 1.43678 | 1.03371 | 0.2087 | 93.3 | -0.2059 | -0.014 | 0.1919 | 1,238.8539 | 0.18359 | -349.960397 | -349.95158 | -349.950636 | -349.994603 | 33.862 | -2,093.478583 | -2,106.611091 | -2,118.465991 | -1,952.57332 |
gdb_40781 | C1CC1C1OCC2OC12 | 3.45774 | 1.35168 | 1.19606 | 2.1235 | 74.62 | -0.2526 | 0.0905 | 0.3431 | 1,093.5574 | 0.160197 | -422.991732 | -422.984067 | -422.983123 | -423.024205 | 29.783 | -1,840.132492 | -1,852.20953 | -1,862.878438 | -1,710.99867 |
gdb_26468 | CC1(O)CN2C=CC=C12 | 3.47118 | 1.32426 | 1.19064 | 1.3097 | 79.8 | -0.2058 | 0.0385 | 0.2443 | 1,096.2783 | 0.148332 | -401.952844 | -401.944733 | -401.943788 | -401.98544 | 31.517 | -1,803.801603 | -1,814.71022 | -1,824.785504 | -1,681.378363 |
gdb_82020 | OC1C2NC2C1(O)C#C | 2.61517 | 1.45016 | 1.32245 | 3.7487 | 70.6 | -0.2362 | 0.0285 | 0.2646 | 1,025.8444 | 0.12255 | -437.79181 | -437.783296 | -437.782352 | -437.824994 | 32.666 | -1,566.418086 | -1,575.296084 | -1,584.186004 | -1,457.478759 |
gdb_73135 | OC12CCC1CC1CC21 | 2.34877 | 1.7409 | 1.52684 | 1.473 | 80.24 | -0.244 | 0.079 | 0.3231 | 1,009.7694 | 0.18448 | -387.078777 | -387.071097 | -387.070153 | -387.110317 | 32.183 | -2,031.087246 | -2,044.932604 | -2,056.787504 | -1,888.25302 |
gdb_29866 | CN1C=NC(=N)C(N)=C1 | 3.1994 | 1.40948 | 0.98536 | 5.4131 | 84.67 | -0.1823 | -0.0001 | 0.1822 | 1,169.0896 | 0.138768 | -414.22729 | -414.219033 | -414.218089 | -414.260005 | 31.514 | -1,666.539657 | -1,676.46685 | -1,685.949766 | -1,550.208274 |
gdb_28606 | OC1=CN=C(N1)C1CO1 | 4.12245 | 1.09384 | 0.91625 | 2.1521 | 69.31 | -0.1998 | 0.0242 | 0.224 | 1,219.2446 | 0.113588 | -453.952479 | -453.944686 | -453.943742 | -453.985169 | 28.933 | -1,518.635158 | -1,527.076409 | -1,535.373333 | -1,415.763215 |
gdb_115557 | NC1(COC1CO)C#N | 2.82499 | 1.07346 | 1.03831 | 2.9645 | 69.21 | -0.2646 | 0.01 | 0.2746 | 1,225.3456 | 0.135586 | -455.117249 | -455.107928 | -455.106984 | -455.152142 | 33.233 | -1,621.687196 | -1,630.946719 | -1,640.429635 | -1,506.826694 |
gdb_63819 | CC1(C)OC2C3OC3C12 | 3.21941 | 1.55877 | 1.38569 | 2.6478 | 74.08 | -0.2445 | 0.0565 | 0.3009 | 1,005.1891 | 0.157699 | -422.959277 | -422.951334 | -422.95039 | -422.991121 | 31.822 | -1,819.766687 | -1,831.669278 | -1,842.338186 | -1,690.238162 |
gdb_87939 | OC1CC11CCC(=O)N1 | 3.53086 | 1.11038 | 1.00404 | 4.6216 | 73.48 | -0.2303 | 0.0371 | 0.2674 | 1,212.2375 | 0.147972 | -439.112324 | -439.103909 | -439.102965 | -439.145468 | 32.3 | -1,767.200886 | -1,777.918112 | -1,787.994024 | -1,644.865496 |
gdb_131279 | c1c(nnc(n1)O)C=O | 5.50464 | 1.07899 | 0.90216 | 2.5816 | 67.03 | -0.2579 | -0.0933 | 0.1646 | 1,159.9142 | 0.078381 | -468.831199 | -468.824231 | -468.823286 | -468.863017 | 25.299 | -1,294.269315 | -1,300.561976 | -1,307.079284 | -1,210.59852 |
gdb_13007 | CC12NC1C=CC2O | 2.75988 | 2.46148 | 1.72815 | 2.5768 | 68.29 | -0.2326 | 0.0028 | 0.2354 | 817.7296 | 0.143218 | -363.84382 | -363.836609 | -363.835665 | -363.874781 | 28.505 | -1,639.236113 | -1,649.820307 | -1,659.303851 | -1,524.914013 |
gdb_59702 | CC(O)C1CCN1C=O | 2.35763 | 1.2662 | 0.98602 | 3.0482 | 77.03 | -0.2489 | 0.0142 | 0.2631 | 1,266.6865 | 0.170268 | -440.297915 | -440.288428 | -440.287484 | -440.332563 | 34.583 | -1,883.318289 | -1,895.139931 | -1,906.401835 | -1,748.555711 |
gdb_30312 | CC1COC2=C1NC=C2 | 2.99105 | 1.60258 | 1.09185 | 2.9456 | 78.91 | -0.176 | 0.0419 | 0.2179 | 1,098.4785 | 0.150107 | -401.974554 | -401.966775 | -401.965831 | -402.006803 | 30.223 | -1,817.424824 | -1,828.541773 | -1,838.617685 | -1,694.783837 |
gdb_23078 | ON=C1CC2CNC2=C1 | 4.75796 | 1.06071 | 0.89898 | 2.7868 | 82.9 | -0.1939 | -0.0045 | 0.1894 | 1,252.3239 | 0.137724 | -417.943831 | -417.936205 | -417.935261 | -417.97589 | 29.905 | -1,649.541693 | -1,659.865471 | -1,669.348388 | -1,533.158854 |
gdb_93858 | CC1CCC(O)C11CN1 | 1.94548 | 1.64619 | 1.41879 | 1.5509 | 80.83 | -0.2439 | 0.0652 | 0.309 | 1,104.2454 | 0.195314 | -404.336192 | -404.327117 | -404.326173 | -404.369718 | 35.295 | -2,043.670684 | -2,057.528592 | -2,069.976488 | -1,895.089103 |
gdb_58427 | CC(O)C1(O)C(O)C1O | 2.08264 | 1.38877 | 1.25678 | 2.2507 | 67.02 | -0.233 | 0.0554 | 0.2884 | 1,134.2759 | 0.156792 | -497.26799 | -497.258306 | -497.257362 | -497.301885 | 37.206 | -1,740.135168 | -1,750.94401 | -1,761.612918 | -1,611.381616 |
gdb_98509 | OCC(=O)C1(CO1)C#C | 2.84833 | 1.20726 | 0.93294 | 2.6458 | 68.73 | -0.2705 | -0.0459 | 0.2246 | 1,218.8247 | 0.108566 | -457.706613 | -457.697519 | -457.696575 | -457.740831 | 32.764 | -1,525.22714 | -1,532.85263 | -1,541.149554 | -1,423.674221 |
gdb_75304 | CC1=CCC2CC1(C)C2 | 2.30464 | 1.84141 | 1.24228 | 0.1837 | 90.75 | -0.2184 | 0.0308 | 0.2492 | 1,118.446 | 0.207262 | -351.168336 | -351.159948 | -351.159004 | -351.200433 | 34.696 | -2,223.619557 | -2,238.798372 | -2,251.839264 | -2,068.019915 |
gdb_59101 | CC(O)C1C(C)OC1=O | 2.14679 | 1.53292 | 1.12995 | 3.4695 | 71.05 | -0.2733 | 0.0074 | 0.2806 | 1,157.416 | 0.157818 | -460.198298 | -460.188947 | -460.188003 | -460.232444 | 34.511 | -1,833.078663 | -1,844.097094 | -1,854.766002 | -1,704.73864 |
gdb_126929 | CCNc1cnnnn1 | 5.34755 | 0.91476 | 0.78885 | 7.402 | 76.63 | -0.2406 | -0.0696 | 0.171 | 1,405.0068 | 0.124029 | -430.202559 | -430.194064 | -430.19312 | -430.236942 | 29.916 | -1,502.416561 | -1,511.305226 | -1,520.195146 | -1,393.509236 |
gdb_47209 | O=C1OCC=CC11CN1 | 2.70261 | 1.7778 | 1.18094 | 3.5374 | 72.31 | -0.2493 | -0.0057 | 0.2437 | 1,015.345 | 0.125942 | -437.900361 | -437.8929 | -437.891955 | -437.93267 | 28.29 | -1,634.534816 | -1,644.07358 | -1,652.962872 | -1,525.046418 |
gdb_11538 | CCC(=O)CC1CO1 | 3.99639 | 1.17732 | 1.01506 | 2.5988 | 68.74 | -0.2419 | -0.0123 | 0.2297 | 1,194.95 | 0.151537 | -384.94062 | -384.931679 | -384.930735 | -384.975278 | 31.12 | -1,711.907303 | -1,722.294459 | -1,732.370999 | -1,593.271706 |
gdb_109924 | CC1CC(C)(O)C1CO | 2.18122 | 1.30689 | 1.01166 | 1.3609 | 81.78 | -0.2497 | 0.0698 | 0.3195 | 1,305.1356 | 0.203297 | -425.41692 | -425.406349 | -425.405405 | -425.451769 | 39.961 | -2,106.256549 | -2,120.064257 | -2,133.105149 | -1,951.871765 |
gdb_6496 | C1CC1(CC(=O)N)O | 3.68453 | 1.44409 | 1.22299 | 4.1195 | 64.47 | -0.2318 | 0.0392 | 0.271 | 1,012.4928 | 0.140852 | -401.017758 | -401.009085 | -401.00814 | -401.051402 | 32.108 | -1,611.707921 | -1,621.374069 | -1,630.856985 | -1,498.813404 |
gdb_124779 | CC(O)C1=NC(C)=NN1 | 3.88898 | 1.05826 | 0.86161 | 1.9414 | 74.15 | -0.2476 | 0.0151 | 0.2626 | 1,345.0961 | 0.148104 | -435.307358 | -435.298196 | -435.297252 | -435.341696 | 33.112 | -1,728.711366 | -1,738.959216 | -1,749.035128 | -1,606.765032 |
gdb_20121 | CC(C1CC1)C1CO1 | 3.21521 | 1.51194 | 1.12359 | 1.6958 | 74.83 | -0.2581 | 0.0912 | 0.3493 | 1,105.4663 | 0.176169 | -348.970577 | -348.96199 | -348.961046 | -349.003958 | 31.799 | -1,867.038823 | -1,879.425851 | -1,890.688382 | -1,734.486959 |
gdb_30377 | CN=c1ccnccn1 | 3.39472 | 1.34941 | 1.05106 | 1.7943 | 85.27 | -0.2337 | -0.0902 | 0.1435 | 1,133.6556 | 0.125051 | -396.927917 | -396.919979 | -396.919035 | -396.960757 | 29.161 | -1,627.627197 | -1,636.866639 | -1,645.756559 | -1,518.36784 |
gdb_50316 | O=CC1CC2NC2C=C1 | 3.89309 | 1.09715 | 0.92742 | 3.2589 | 78.3 | -0.2459 | -0.0244 | 0.2215 | 1,241.9572 | 0.14894 | -401.937713 | -401.929787 | -401.928843 | -401.971101 | 29.916 | -1,794.306765 | -1,805.33147 | -1,815.407382 | -1,672.380511 |
gdb_110332 | CCC1C2C(C)C(=O)N12 | 2.26683 | 1.36384 | 1.19519 | 3.8949 | 78.85 | -0.2399 | -0.0071 | 0.2328 | 1,182.7615 | 0.170038 | -403.136791 | -403.127595 | -403.126651 | -403.170829 | 34.05 | -1,918.887381 | -1,930.892256 | -1,942.15416 | -1,783.998047 |
gdb_15071 | CCC(C=O)N1CC1 | 2.27173 | 1.85555 | 1.10354 | 2.5286 | 72.5 | -0.2451 | -0.0239 | 0.2212 | 1,097.9873 | 0.163489 | -365.038906 | -365.0299 | -365.028956 | -365.073246 | 31.897 | -1,761.311714 | -1,772.546635 | -1,783.216171 | -1,635.739005 |
gdb_100037 | CCC(C)(C)C1CN1C | 2.84761 | 1.01118 | 0.93839 | 1.2243 | 93.03 | -0.2145 | 0.0733 | 0.2878 | 1,458.5304 | 0.23847 | -369.582401 | -369.571244 | -369.5703 | -369.618408 | 42.103 | -2,334.15966 | -2,350.265934 | -2,365.085814 | -2,160.649029 |
gdb_30777 | Cc1c(ncn1C)NC | 3.22386 | 1.2189 | 0.90092 | 3.2008 | 84.78 | -0.1686 | 0.0409 | 0.2095 | 1,326.7577 | 0.171347 | -399.366001 | -399.356026 | -399.355081 | -399.401273 | 35.214 | -1,901.84361 | -1,913.359027 | -1,924.620304 | -1,767.368431 |
gdb_113739 | COC1CC1C(C)C#C | 2.77282 | 1.02986 | 0.85137 | 1.5528 | 85.76 | -0.2393 | 0.0563 | 0.2956 | 1,430.506 | 0.17932 | -387.030076 | -387.019683 | -387.018738 | -387.065733 | 37.933 | -2,000.52693 | -2,012.669857 | -2,024.524129 | -1,860.276158 |
gdb_11048 | CC12OC(C=C1)C=C2 | 3.56965 | 2.4781 | 2.06807 | 1.5868 | 67.08 | -0.2167 | -0.0165 | 0.2002 | 730.0894 | 0.130911 | -346.57921 | -346.572878 | -346.571934 | -346.609044 | 26.399 | -1,622.137748 | -1,632.385597 | -1,641.276145 | -1,514.102033 |
gdb_41904 | C1OC2CCCC1CO2 | 2.15799 | 1.95649 | 1.70576 | 1.9897 | 76.14 | -0.2443 | 0.0696 | 0.3139 | 961.9159 | 0.186838 | -424.240144 | -424.232806 | -424.231862 | -424.271663 | 29.953 | -1,995.670638 | -2,009.729977 | -2,021.584877 | -1,852.56721 |
gdb_9664 | CCC1NC1(C)C=O | 3.44591 | 1.32498 | 1.09472 | 2.2474 | 73.97 | -0.2546 | -0.0325 | 0.2221 | 1,147.7683 | 0.163624 | -365.061755 | -365.052519 | -365.051574 | -365.095799 | 32.826 | -1,775.649667 | -1,786.740261 | -1,797.409169 | -1,649.891216 |
gdb_106928 | CCC12CNC(=O)C1N2 | 4.05741 | 1.0991 | 0.98139 | 4.0224 | 75.72 | -0.2423 | 0.0153 | 0.2575 | 1,244.6498 | 0.160924 | -419.233389 | -419.22486 | -419.223915 | -419.266727 | 32.183 | -1,830.899325 | -1,842.433567 | -1,853.101848 | -1,701.948108 |
gdb_38018 | C1N2C3C4OC3C2C1=C4 | 3.51535 | 2.19959 | 1.83892 | 1.8003 | 73.3 | -0.2091 | -0.034 | 0.1751 | 774.0677 | 0.126755 | -400.602695 | -400.597164 | -400.59622 | -400.632122 | 24.446 | -1,584.422574 | -1,595.173059 | -1,604.062979 | -1,473.381719 |
gdb_132384 | c1c(cc(nc1F)F)N | 1.89779 | 1.80133 | 0.92461 | 5.3169 | 64.34 | -0.242 | -0.0065 | 0.2356 | 1,119.4802 | 0.089538 | -502.070813 | -502.063674 | -502.06273 | -502.102357 | 27.772 | -1,399.771149 | -1,406.845685 | -1,413.956617 | -1,309.72549 |
gdb_35438 | C#CC12CC1NC2C#N | 2.43601 | 1.44496 | 1.0978 | 4.7217 | 77.56 | -0.2374 | 0.0051 | 0.2425 | 1,105.6004 | 0.11217 | -379.596538 | -379.588501 | -379.587557 | -379.629223 | 30.455 | -1,568.630683 | -1,576.920077 | -1,585.217001 | -1,466.26765 |
gdb_10375 | C1C(CN1)(C#N)C#N | 2.5153 | 2.17961 | 1.41974 | 4.7663 | 62.79 | -0.2684 | -0.0172 | 0.2512 | 864.7466 | 0.096677 | -357.630714 | -357.623424 | -357.62248 | -357.662487 | 25.845 | -1,345.32031 | -1,352.300093 | -1,359.411652 | -1,257.889481 |
gdb_79009 | OC1C2C3C4C=CC13N24 | 3.92299 | 1.70479 | 1.44676 | 1.156 | 72.38 | -0.2212 | -0.0084 | 0.2128 | 895.481 | 0.125178 | -400.610811 | -400.604393 | -400.603449 | -400.641204 | 26.844 | -1,589.515438 | -1,599.709321 | -1,608.599241 | -1,479.080756 |
gdb_48144 | C#CC(=N)NC(=N)C=O | 4.14513 | 0.92433 | 0.77421 | 4.624 | 76.61 | -0.2571 | -0.073 | 0.1841 | 1,374.4361 | 0.099511 | -432.842711 | -432.833755 | -432.832811 | -432.877369 | 31.613 | -1,437.826432 | -1,444.649337 | -1,452.353265 | -1,342.822824 |
gdb_116924 | COCC#CC1CC1O | 4.24388 | 0.63532 | 0.57994 | 2.1122 | 84.36 | -0.2429 | 0.0245 | 0.2673 | 1,938.3171 | 0.156088 | -422.961505 | -422.950971 | -422.950027 | -422.999677 | 35.95 | -1,821.164777 | -1,831.441492 | -1,842.1104 | -1,695.607129 |
gdb_93548 | CC1COC(=O)NC=N1 | 3.46513 | 1.27296 | 0.97449 | 2.5657 | 72.07 | -0.2567 | -0.0128 | 0.2439 | 1,181.6728 | 0.137837 | -455.19499 | -455.186909 | -455.185965 | -455.227972 | 30.155 | -1,670.470374 | -1,680.508008 | -1,689.990924 | -1,554.410702 |
gdb_7145 | CCOC(=N)OCC | 5.73649 | 0.89495 | 0.78947 | 1.4112 | 70.64 | -0.2533 | 0.0639 | 0.3172 | 1,488.4609 | 0.163542 | -402.217281 | -402.207607 | -402.206663 | -402.252679 | 33.228 | -1,736.567779 | -1,747.382897 | -1,758.052432 | -1,611.402951 |
gdb_5894 | CC(C)(C)CCOC | 3.94537 | 0.88969 | 0.87894 | 0.9955 | 82.66 | -0.2492 | 0.0732 | 0.3224 | 1,494.2921 | 0.220223 | -351.407117 | -351.3963 | -351.395356 | -351.442899 | 39.045 | -2,140.286362 | -2,154.828255 | -2,168.462771 | -1,982.499224 |
gdb_21257 | COc1cc(no1)O | 7.36943 | 1.31774 | 1.12584 | 1.5576 | 57.39 | -0.229 | 0.019 | 0.248 | 987.1196 | 0.09533 | -435.724761 | -435.717545 | -435.7166 | -435.756504 | 25.868 | -1,291.859053 | -1,298.884644 | -1,305.995576 | -1,204.257542 |
gdb_120318 | CCCC1C2CCCC12 | 2.91926 | 0.93793 | 0.9002 | 0.1469 | 92.19 | -0.2551 | 0.0788 | 0.3338 | 1,511.081 | 0.230938 | -352.365473 | -352.355962 | -352.355018 | -352.400491 | 36.185 | -2,346.982179 | -2,363.233407 | -2,377.460291 | -2,179.844529 |
gdb_55955 | CC(=O)OC1CN=CO1 | 4.20136 | 0.98701 | 0.94064 | 1.5096 | 66 | -0.2657 | 0.0004 | 0.2661 | 1,273.6456 | 0.123782 | -475.076434 | -475.067928 | -475.066984 | -475.111199 | 29.461 | -1,608.346355 | -1,617.228745 | -1,626.118665 | -1,500.143096 |
gdb_26098 | CC(C)(C)c1cc[nH]c1 | 3.04364 | 1.17476 | 1.04231 | 1.8448 | 88.19 | -0.2 | 0.0507 | 0.2507 | 1,273.9297 | 0.194213 | -367.2608 | -367.251305 | -367.250361 | -367.294738 | 37.121 | -2,133.037378 | -2,146.63236 | -2,159.080256 | -1,984.970354 |
gdb_20238 | C1C2C3C4C(CN23)N14 | 3.38748 | 3.14571 | 2.61097 | 0.1844 | 65.42 | -0.2108 | 0.0868 | 0.2976 | 635.9615 | 0.135282 | -342.751679 | -342.746651 | -342.745706 | -342.780418 | 21.748 | -1,569.488488 | -1,580.553981 | -1,589.443901 | -1,460.405461 |
gdb_57823 | CC(O)C(=O)C#CC#C | 4.10874 | 0.72405 | 0.63705 | 3.6691 | 88.19 | -0.2707 | -0.0917 | 0.179 | 1,670.4681 | 0.10856 | -420.585985 | -420.576249 | -420.575304 | -420.621321 | 34.438 | -1,586.207838 | -1,593.431094 | -1,601.72739 | -1,485.612497 |
gdb_71233 | CC12CC3C(CN13)OC2 | 2.73952 | 1.85179 | 1.69553 | 0.3228 | 77.39 | -0.2154 | 0.0844 | 0.2998 | 927.969 | 0.173203 | -403.103666 | -403.096607 | -403.095663 | -403.134487 | 29.864 | -1,898.101146 | -1,911.447007 | -1,922.708911 | -1,761.193115 |
gdb_113090 | CCC1OC(CC)C=C1 | 2.31256 | 1.19944 | 0.87417 | 1.3065 | 88.44 | -0.2291 | 0.018 | 0.2471 | 1,440.0869 | 0.204797 | -388.310375 | -388.300467 | -388.299523 | -388.34573 | 36.709 | -2,176.074455 | -2,190.298829 | -2,203.339721 | -2,022.263214 |
gdb_74656 | CC1=NC2C3NC2C3O1 | 4.6453 | 1.40883 | 1.24038 | 2.1837 | 72.83 | -0.2403 | 0.0126 | 0.2529 | 1,016.7191 | 0.138472 | -417.96083 | -417.954009 | -417.953065 | -417.991955 | 27.269 | -1,660.208719 | -1,671.037642 | -1,680.520558 | -1,543.239786 |
gdb_26813 | C#Cc1cc(c([nH]1)O)O | 3.88133 | 1.08423 | 0.84877 | 1.4785 | 78.82 | -0.1776 | 0.0061 | 0.1837 | 1,259.4225 | 0.099547 | -436.681535 | -436.672771 | -436.671827 | -436.714534 | 32.755 | -1,497.562151 | -1,504.506166 | -1,512.210094 | -1,401.877696 |
gdb_26903 | c1c(c(oc(=O)n1)N)O | 3.1901 | 1.46025 | 1.00476 | 6.8807 | 66.98 | -0.2215 | -0.052 | 0.1696 | 1,069.3618 | 0.088567 | -489.938225 | -489.930119 | -489.929175 | -489.970798 | 29.907 | -1,373.357412 | -1,379.82452 | -1,386.935452 | -1,283.526989 |
gdb_40021 | C1OC11CC2CC2C=C1 | 3.56729 | 1.35219 | 1.12558 | 1.8128 | 81.88 | -0.2331 | 0.0055 | 0.2386 | 1,115.3613 | 0.160872 | -385.868893 | -385.861358 | -385.860414 | -385.901652 | 30.095 | -1,899.725767 | -1,911.885009 | -1,922.553917 | -1,771.027436 |
gdb_34197 | C#CC12CC3CC(O1)C23 | 4.04357 | 1.42925 | 1.26393 | 1.9292 | 78.72 | -0.2431 | 0.0204 | 0.2634 | 1,011.2657 | 0.136068 | -384.605363 | -384.598279 | -384.597335 | -384.636555 | 29.016 | -1,734.70094 | -1,745.366083 | -1,754.848999 | -1,618.390264 |
gdb_91311 | OC1CC2OC(C#C)C12 | 2.32272 | 1.80062 | 1.23959 | 0.8486 | 73.12 | -0.2525 | 0.0087 | 0.2612 | 1,021.8164 | 0.135145 | -421.746476 | -421.738485 | -421.737541 | -421.779109 | 31.117 | -1,686.574765 | -1,696.670129 | -1,706.153045 | -1,570.912306 |
gdb_15632 | CC1OCC=C1CO | 3.27009 | 1.61381 | 1.15196 | 2.3626 | 70.62 | -0.2247 | 0.0262 | 0.2509 | 1,044.0782 | 0.152805 | -384.940073 | -384.931522 | -384.930578 | -384.973393 | 30.661 | -1,711.564055 | -1,722.19594 | -1,732.27248 | -1,592.088852 |
gdb_55912 | CC(=N)OC1CC2NC12 | 4.02888 | 1.02266 | 0.90729 | 0.9551 | 77.24 | -0.2298 | 0.0358 | 0.2656 | 1,328.7065 | 0.159277 | -419.168039 | -419.159323 | -419.158379 | -419.202255 | 32.273 | -1,789.891611 | -1,801.30851 | -1,811.977418 | -1,661.491347 |
gdb_111976 | CCC1C=CC(O)C1O | 2.3622 | 1.32 | 1.07579 | 2.3598 | 79.53 | -0.2516 | -0.002 | 0.2497 | 1,234.4985 | 0.182927 | -424.236646 | -424.227441 | -424.226497 | -424.270581 | 35.353 | -1,993.475611 | -2,006.363391 | -2,018.218291 | -1,851.888246 |
gdb_7666 | CC1C2OC1C2(C)O | 4.06673 | 1.74157 | 1.4304 | 1.8896 | 68 | -0.2522 | 0.0762 | 0.3285 | 921.5318 | 0.152331 | -384.875977 | -384.868254 | -384.86731 | -384.907361 | 30.507 | -1,671.343239 | -1,682.494701 | -1,692.571241 | -1,550.653178 |
gdb_94112 | CC1COC(C1)OC=N | 3.87641 | 0.89804 | 0.8562 | 2.9212 | 77.74 | -0.2602 | 0.0267 | 0.2869 | 1,443.5859 | 0.171114 | -440.301233 | -440.291993 | -440.291049 | -440.336201 | 33.21 | -1,885.400364 | -1,897.377 | -1,908.638905 | -1,750.838589 |
gdb_12820 | CC12CCOCC1N2 | 3.44594 | 1.92962 | 1.54368 | 0.7754 | 70.75 | -0.2407 | 0.0739 | 0.3146 | 893.4967 | 0.167615 | -365.046332 | -365.039029 | -365.038085 | -365.07743 | 28.873 | -1,765.971596 | -1,778.275165 | -1,788.9447 | -1,638.364503 |
gdb_113864 | OCC1CN1C1COC1 | 3.07846 | 1.03592 | 0.93829 | 3.634 | 76.03 | -0.2269 | 0.0566 | 0.2835 | 1,323.6041 | 0.170398 | -440.212224 | -440.202979 | -440.202035 | -440.247247 | 33.215 | -1,829.546415 | -1,841.519914 | -1,852.781818 | -1,695.019153 |
gdb_84414 | CN1C=CC(C=O)C1=O | 3.05447 | 1.31147 | 1.01397 | 3.4528 | 72.35 | -0.2221 | -0.0301 | 0.192 | 1,156.4685 | 0.123195 | -437.935614 | -437.926971 | -437.926027 | -437.969583 | 30.48 | -1,656.65639 | -1,665.453439 | -1,674.343359 | -1,548.209658 |
gdb_93426 | CN1CCC(=O)C=CC1 | 3.10359 | 1.21947 | 0.9185 | 3.9773 | 84.48 | -0.222 | -0.0472 | 0.1748 | 1,283.7442 | 0.171813 | -403.161358 | -403.152719 | -403.151775 | -403.195057 | 32.646 | -1,934.303395 | -1,946.657792 | -1,957.919696 | -1,799.201335 |
gdb_107908 | OCC12OC3C1C2C3=O | 3.64515 | 1.24352 | 1.16938 | 3.3525 | 64.93 | -0.2346 | -0.009 | 0.2256 | 1,062.4511 | 0.111391 | -457.698493 | -457.690909 | -457.689965 | -457.731022 | 28.6 | -1,520.131767 | -1,528.704795 | -1,537.001719 | -1,417.518986 |
gdb_131510 | OC1CC2=NON=C2C1 | 4.63561 | 1.21548 | 0.99253 | 4.5775 | 66.65 | -0.2879 | -0.0439 | 0.244 | 1,110.577 | 0.113932 | -453.907065 | -453.900019 | -453.899075 | -453.938686 | 27.182 | -1,490.137465 | -1,499.047465 | -1,507.344389 | -1,386.594715 |
gdb_52405 | C1C(CO1)CCOC=O | 5.26564 | 0.57514 | 0.56316 | 3.0362 | 73.35 | -0.256 | 0.0043 | 0.2603 | 1,922.0366 | 0.158082 | -460.156813 | -460.147306 | -460.146362 | -460.193688 | 32.109 | -1,807.046452 | -1,817.966992 | -1,828.6359 | -1,680.418901 |
gdb_2197 | CC1CC(O)C1=O | 4.43937 | 2.22385 | 1.65766 | 2.2941 | 57.51 | -0.2475 | -0.0259 | 0.2217 | 759.9654 | 0.123533 | -345.66052 | -345.652979 | -345.652035 | -345.692086 | 26.779 | -1,440.332703 | -1,448.932086 | -1,457.230265 | -1,342.254929 |
gdb_68888 | CC12CC1(C)C=CCC2 | 2.3119 | 1.71899 | 1.19961 | 0.3297 | 91.06 | -0.2182 | 0.0252 | 0.2435 | 1,149.8774 | 0.206613 | -351.171228 | -351.162323 | -351.161379 | -351.203872 | 35.963 | -2,225.434313 | -2,240.288706 | -2,253.329598 | -2,070.177919 |
gdb_12486 | C1CC(=O)OCOC1 | 3.30401 | 2.04725 | 1.44421 | 3.3923 | 60.76 | -0.263 | 0.0076 | 0.2706 | 859.9945 | 0.132158 | -420.904973 | -420.897774 | -420.89683 | -420.936923 | 26.266 | -1,553.205257 | -1,562.907801 | -1,571.798348 | -1,445.985304 |
gdb_77754 | CN1C(=O)C2C(O)C12C | 2.07629 | 1.6311 | 1.44153 | 3.3285 | 73.16 | -0.2318 | 0.0145 | 0.2462 | 1,045.2428 | 0.14584 | -439.078808 | -439.069565 | -439.06862 | -439.112388 | 33.871 | -1,746.169294 | -1,756.366943 | -1,766.442228 | -1,624.107499 |
gdb_2928 | CCC1CC=CC1 | 5.87579 | 1.74573 | 1.43298 | 0.1643 | 72.04 | -0.2334 | 0.0315 | 0.2649 | 894.832 | 0.172794 | -273.804251 | -273.79695 | -273.796006 | -273.835617 | 27.533 | -1,803.191665 | -1,815.497116 | -1,826.167279 | -1,678.758512 |
gdb_6482 | OCC1(O)CC(O)C1 | 3.21575 | 1.59854 | 1.33162 | 1.9822 | 63.88 | -0.247 | 0.0651 | 0.3121 | 970.4828 | 0.1524 | -422.055605 | -422.047064 | -422.04612 | -422.088135 | 32.553 | -1,647.385573 | -1,658.023105 | -1,668.099645 | -1,527.158613 |
gdb_7916 | CC1OC(=N)C=C1N | 3.48441 | 1.84237 | 1.28554 | 5.3457 | 71.53 | -0.2121 | 0.0013 | 0.2135 | 937.5218 | 0.131638 | -379.957341 | -379.949711 | -379.948766 | -379.988923 | 29.259 | -1,561.867391 | -1,571.299479 | -1,580.189399 | -1,454.312348 |
gdb_87645 | CC1CC11OC(=N)C1O | 2.72595 | 1.28244 | 1.11252 | 1.4169 | 74.53 | -0.254 | 0.0144 | 0.2684 | 1,173.4794 | 0.145817 | -439.063153 | -439.054001 | -439.053057 | -439.09718 | 33.544 | -1,736.345641 | -1,746.600393 | -1,756.676305 | -1,614.564342 |
gdb_114951 | CCC1=NCC(CO)O1 | 3.48109 | 0.95536 | 0.80787 | 0.6964 | 76.24 | -0.2459 | 0.0249 | 0.2707 | 1,466.1334 | 0.170984 | -440.311331 | -440.301872 | -440.300928 | -440.34666 | 33.991 | -1,891.73695 | -1,903.576162 | -1,914.838066 | -1,757.401705 |
gdb_27336 | NC1=[NH+]C(=N)C([O-])=CN1 | 3.22479 | 1.39851 | 0.98065 | 8.4459 | 79.98 | -0.1742 | -0.0304 | 0.1438 | 1,126.308 | 0.115171 | -450.144451 | -450.136465 | -450.13552 | -450.176945 | 30.381 | -1,478.224206 | -1,486.543721 | -1,494.840017 | -1,374.869081 |
gdb_58356 | CC(C)C(C=O)C1CO1 | 2.19891 | 1.28399 | 0.90506 | 2.7013 | 78.88 | -0.2499 | -0.0246 | 0.2253 | 1,347.6778 | 0.179311 | -424.213344 | -424.203078 | -424.202134 | -424.249504 | 36.618 | -1,978.853397 | -1,991.075389 | -2,002.930289 | -1,838.662238 |
gdb_18601 | OC1CC2CCCC12 | 3.2354 | 1.96845 | 1.60649 | 1.5826 | 72.97 | -0.2515 | 0.0611 | 0.3126 | 887.6843 | 0.179618 | -349.009925 | -349.002676 | -349.001732 | -349.041364 | 29.128 | -1,891.730047 | -1,904.956682 | -1,916.219213 | -1,757.959561 |
gdb_67640 | CC12C3CC4CC(C13)C24 | 3.11656 | 1.73109 | 1.54312 | 0.3506 | 85.02 | -0.2299 | 0.0928 | 0.3227 | 977.3578 | 0.18555 | -349.928192 | -349.921226 | -349.920282 | -349.958997 | 29.807 | -2,073.269656 | -2,087.563683 | -2,099.418583 | -1,930.230234 |
gdb_70912 | CC12OC3(C)CCC1C23 | 2.52512 | 1.81964 | 1.32738 | 1.4619 | 81.75 | -0.2171 | 0.0898 | 0.3069 | 1,057.8353 | 0.182566 | -387.08155 | -387.073298 | -387.072354 | -387.113615 | 33.318 | -2,032.827328 | -2,046.313752 | -2,058.168652 | -1,890.322544 |
gdb_72490 | CC12CCCC(CO1)O2 | 2.54602 | 1.81246 | 1.49486 | 1.2712 | 76.8 | -0.2453 | 0.0832 | 0.3285 | 1,000.5347 | 0.184888 | -424.260676 | -424.252979 | -424.252035 | -424.292232 | 31.621 | -2,008.554653 | -2,022.388716 | -2,034.243616 | -1,865.474443 |
gdb_102798 | CC(C)C(CO)CC=O | 1.57169 | 1.18917 | 0.82186 | 3.6182 | 82.65 | -0.2441 | -0.0149 | 0.2291 | 1,520.6628 | 0.202209 | -425.436382 | -425.424978 | -425.424034 | -425.473899 | 40.236 | -2,118.469129 | -2,131.754122 | -2,144.795014 | -1,965.758539 |
gdb_100588 | CCC(C)C(=O)OC=N | 3.9596 | 0.77688 | 0.7046 | 1.15 | 79.07 | -0.2728 | -0.0219 | 0.251 | 1,659.0908 | 0.16841 | -440.329987 | -440.319412 | -440.318467 | -440.366773 | 36.533 | -1,903.443757 | -1,914.58267 | -1,925.843946 | -1,770.022794 |
gdb_14713 | CCCCC#CC#C | 9.7007 | 0.57965 | 0.55445 | 1.4338 | 91.21 | -0.2394 | -0.0078 | 0.2315 | 1,968.0764 | 0.151197 | -310.627892 | -310.618257 | -310.617312 | -310.662894 | 33.932 | -1,789.019374 | -1,798.972294 | -1,809.048206 | -1,671.111688 |
gdb_86131 | CN1CC(O)C(=O)C1=N | 2.55494 | 1.53467 | 0.99249 | 2.5507 | 72.48 | -0.2328 | -0.069 | 0.1637 | 1,156.096 | 0.135989 | -455.170593 | -455.161648 | -455.160704 | -455.204531 | 32.096 | -1,655.161037 | -1,664.656503 | -1,674.139419 | -1,539.701263 |
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