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_121632 | CCOCC(=O)C(C)O | 3.04999 | 0.8344 | 0.7337 | 3.9078 | 76.46 | -0.2605 | -0.0272 | 0.2333 | 1,622.8322 | 0.178789 | -461.372423 | -461.361535 | -461.360591 | -461.409512 | 38.26 | -1,942.001048 | -1,953.832103 | -1,965.687003 | -1,802.136822 |
gdb_114450 | COC1CC2C3CC2C13 | 4.35089 | 1.1727 | 1.08501 | 1.0278 | 83.17 | -0.2457 | 0.0956 | 0.3413 | 1,199.9746 | 0.184473 | -387.044899 | -387.03724 | -387.036296 | -387.077115 | 30.504 | -2,009.828496 | -2,023.687032 | -2,035.541932 | -1,867.418466 |
gdb_118837 | CCC1NC1(C)COC | 2.56868 | 0.91802 | 0.75351 | 2.3282 | 87.59 | -0.2328 | 0.081 | 0.3137 | 1,655.3407 | 0.215354 | -405.524278 | -405.51313 | -405.512185 | -405.560949 | 39.851 | -2,161.353722 | -2,175.68791 | -2,189.32117 | -2,001.374695 |
gdb_47538 | N=C1CCCC2CC2O1 | 2.48171 | 1.66693 | 1.11889 | 2.4182 | 79.84 | -0.2534 | 0.0133 | 0.2666 | 1,118.7168 | 0.173227 | -403.149424 | -403.141546 | -403.140602 | -403.181818 | 31.293 | -1,926.814703 | -1,939.646634 | -1,950.908538 | -1,790.893743 |
gdb_118609 | CNCC(OC=O)C#N | 2.36 | 0.92853 | 0.7293 | 5.1592 | 71.44 | -0.2515 | -0.0179 | 0.2336 | 1,540.084 | 0.133738 | -455.153459 | -455.143281 | -455.142337 | -455.190621 | 33.832 | -1,644.409297 | -1,653.131045 | -1,662.613961 | -1,530.972613 |
gdb_102230 | CC(=N)OC(CO)C#C | 2.34958 | 1.0737 | 0.9284 | 2.6089 | 76.18 | -0.2564 | 0.0168 | 0.2732 | 1,357.981 | 0.144205 | -439.050981 | -439.040628 | -439.039684 | -439.08728 | 36.493 | -1,728.707601 | -1,738.208715 | -1,748.284627 | -1,608.352003 |
gdb_132777 | c1cc(c(c(c1)F)O)N | 2.33323 | 1.80516 | 1.01873 | 1.3805 | 72.68 | -0.1975 | 0.0158 | 0.2133 | 1,075.1875 | 0.113379 | -461.977838 | -461.970132 | -461.969188 | -462.009544 | 30.621 | -1,586.592501 | -1,595.088972 | -1,603.385896 | -1,483.498419 |
gdb_105087 | CCC1(CO1)C1NC1C | 2.82237 | 1.117 | 1.04377 | 2.6496 | 82.26 | -0.2443 | 0.0715 | 0.3158 | 1,314.2419 | 0.193081 | -404.308042 | -404.298281 | -404.297337 | -404.342745 | 36.575 | -2,026.006305 | -2,039.433743 | -2,051.881639 | -1,878.163302 |
gdb_7672 | CC1(C)OC2COC12 | 3.70174 | 1.90214 | 1.70309 | 1.1597 | 67.19 | -0.2439 | 0.0655 | 0.3094 | 852.4777 | 0.152673 | -384.906752 | -384.899095 | -384.898151 | -384.938247 | 29.384 | -1,690.654828 | -1,701.847706 | -1,711.924246 | -1,570.034421 |
gdb_35652 | C#CC1CNC(=N1)C#C | 4.4618 | 0.97724 | 0.84547 | 2.9398 | 82.29 | -0.2328 | -0.0295 | 0.2033 | 1,313.993 | 0.111923 | -379.606992 | -379.598604 | -379.597659 | -379.640145 | 31.361 | -1,575.190662 | -1,583.2598 | -1,591.556097 | -1,473.121303 |
gdb_45916 | N=C1CNC(=O)C(=O)O1 | 2.94965 | 1.52807 | 1.05066 | 4.2459 | 62.11 | -0.275 | -0.072 | 0.203 | 1,047.1435 | 0.09015 | -489.94341 | -489.935848 | -489.934904 | -489.976208 | 27.286 | -1,376.611046 | -1,383.419519 | -1,390.530451 | -1,286.921813 |
gdb_43496 | O=C1NC(=O)N2CCC12 | 2.45537 | 1.9374 | 1.18128 | 2.3358 | 65.84 | -0.2544 | -0.0141 | 0.2403 | 987.7274 | 0.1156 | -454.008529 | -454.001544 | -454.0006 | -454.040275 | 26.46 | -1,553.807038 | -1,562.755316 | -1,571.05224 | -1,450.342726 |
gdb_7048 | CC#CC(C)CC#C | 5.76824 | 0.83757 | 0.75692 | 0.8357 | 83.51 | -0.2449 | 0.045 | 0.2899 | 1,503.3938 | 0.150288 | -310.619798 | -310.60972 | -310.608776 | -310.656303 | 34.779 | -1,783.940316 | -1,793.61525 | -1,803.691789 | -1,666.975776 |
gdb_48408 | O=CC1(OC2CC12)C=O | 2.3482 | 1.6923 | 1.2511 | 2.9791 | 66.2 | -0.2504 | -0.06 | 0.1904 | 1,007.2289 | 0.109327 | -457.72143 | -457.713256 | -457.712312 | -457.754637 | 29.422 | -1,534.524941 | -1,542.727739 | -1,551.024663 | -1,432.337611 |
gdb_80616 | CC1C2CC(O2)C1(C)O | 2.10542 | 1.87027 | 1.47021 | 1.0532 | 77 | -0.2348 | 0.0721 | 0.3069 | 1,029.3133 | 0.182173 | -424.209932 | -424.20134 | -424.200396 | -424.242258 | 34.66 | -1,976.712336 | -1,989.984779 | -2,001.839679 | -1,834.115308 |
gdb_22669 | CCN1CC(=NO)C=C1 | 4.57291 | 0.86548 | 0.79949 | 2.928 | 87.01 | -0.1766 | -0.0091 | 0.1675 | 1,470.7899 | 0.158866 | -419.177632 | -419.168355 | -419.167411 | -419.212105 | 34.002 | -1,795.911305 | -1,806.976171 | -1,817.645079 | -1,667.672311 |
gdb_63817 | CC1(C)OC2C3CN3C12 | 3.20693 | 1.54115 | 1.36354 | 0.7132 | 77.64 | -0.2277 | 0.0584 | 0.2861 | 1,029.3076 | 0.17038 | -403.072102 | -403.063965 | -403.06302 | -403.1042 | 32.59 | -1,878.294452 | -1,890.963859 | -1,902.225135 | -1,742.18775 |
gdb_32909 | CCCc1cnc(o1)N | 4.33082 | 0.8304 | 0.73026 | 2.0858 | 79.92 | -0.1987 | 0.0319 | 0.2306 | 1,583.4861 | 0.160146 | -419.256709 | -419.247556 | -419.246612 | -419.291223 | 33.542 | -1,845.532834 | -1,856.675512 | -1,867.34442 | -1,717.319568 |
gdb_26189 | CC(O)C1=CC(C)=CN1 | 3.73113 | 0.99816 | 0.81609 | 0.6962 | 83.61 | -0.196 | 0.0403 | 0.2363 | 1,438.3554 | 0.170809 | -403.195185 | -403.18559 | -403.184646 | -403.229867 | 35.69 | -1,955.530142 | -1,967.284641 | -1,978.546545 | -1,821.044923 |
gdb_19837 | C1C2C3NC3CCN12 | 3.27639 | 2.45446 | 1.76182 | 1.9706 | 70.37 | -0.219 | 0.067 | 0.286 | 792.3049 | 0.15773 | -343.935001 | -343.928711 | -343.927767 | -343.965036 | 26.084 | -1,684.182073 | -1,696.232756 | -1,706.309295 | -1,562.541336 |
gdb_83895 | CC1C2COCC12C#N | 2.59674 | 1.43715 | 1.20913 | 3.5092 | 76.98 | -0.2689 | 0.0246 | 0.2935 | 1,090.9486 | 0.148912 | -401.959404 | -401.951197 | -401.950253 | -401.992009 | 30.953 | -1,807.918062 | -1,818.766438 | -1,828.84235 | -1,685.500469 |
gdb_88680 | CC1CC1N1CC1(C)C | 2.92075 | 1.02593 | 0.9381 | 1.1172 | 91.46 | -0.2202 | 0.086 | 0.3062 | 1,434.617 | 0.215201 | -368.380773 | -368.370414 | -368.369469 | -368.415996 | 39.22 | -2,207.978895 | -2,222.808815 | -2,236.442076 | -2,047.347259 |
gdb_41637 | C1CC2C3C4C(N24)C3=C1 | 3.53794 | 1.92882 | 1.60272 | 1.2393 | 80.3 | -0.2181 | -0.0126 | 0.2055 | 870.6328 | 0.150536 | -364.712696 | -364.706548 | -364.705604 | -364.742679 | 26.828 | -1,789.782425 | -1,801.923469 | -1,811.999381 | -1,665.975527 |
gdb_104905 | CC1(C)OC1(CO)C#N | 2.11791 | 1.51347 | 1.02294 | 4.8537 | 73.23 | -0.2839 | 0.0021 | 0.2861 | 1,199.4631 | 0.14428 | -439.079805 | -439.069744 | -439.068799 | -439.114842 | 36.031 | -1,746.794921 | -1,756.479267 | -1,766.554552 | -1,625.647406 |
gdb_71410 | OC12CC3C1C2C31CN1 | 3.86586 | 1.31288 | 1.26855 | 0.9529 | 75.73 | -0.2307 | 0.0785 | 0.3092 | 1,047.2834 | 0.148285 | -401.858602 | -401.851282 | -401.850338 | -401.889902 | 30.207 | -1,744.6639 | -1,756.068876 | -1,766.144788 | -1,621.427408 |
gdb_12973 | CN1C2CC(O)C12C | 2.32376 | 2.20603 | 1.83938 | 2.1095 | 72.12 | -0.2252 | 0.0689 | 0.2941 | 883.65 | 0.164186 | -365.014978 | -365.006478 | -365.005534 | -365.047231 | 32.154 | -1,746.296679 | -1,757.849119 | -1,768.518655 | -1,619.414359 |
gdb_41590 | C1CC2C1C1COCC21 | 2.73251 | 1.709 | 1.62162 | 1.4597 | 80.01 | -0.2423 | 0.0744 | 0.3167 | 969.1125 | 0.186136 | -387.064973 | -387.057913 | -387.056969 | -387.096442 | 29.234 | -2,022.425111 | -2,036.659526 | -2,048.514426 | -1,879.546332 |
gdb_60745 | OC(C=O)C(=O)C1CN1 | 2.99473 | 1.0921 | 0.90401 | 2.8368 | 68.28 | -0.2613 | -0.0639 | 0.1974 | 1,267.8903 | 0.122022 | -475.007389 | -474.998368 | -474.997424 | -475.04222 | 31.629 | -1,565.019996 | -1,573.579219 | -1,582.469139 | -1,456.858152 |
gdb_63731 | CC1(C)CC2(CN2)C1=O | 2.69734 | 1.28358 | 1.17021 | 3.9606 | 80.95 | -0.2288 | -0.0254 | 0.2034 | 1,182.9543 | 0.169246 | -403.135299 | -403.125898 | -403.124953 | -403.169465 | 35.102 | -1,917.951138 | -1,929.827373 | -1,941.08865 | -1,783.142125 |
gdb_120541 | OCCC1CC(O1)C=O | 6.1514 | 0.64747 | 0.61918 | 1.8077 | 72.57 | -0.2465 | -0.0339 | 0.2127 | 1,758.4433 | 0.156787 | -460.14407 | -460.13426 | -460.133316 | -460.180534 | 33.874 | -1,799.050105 | -1,809.780509 | -1,820.449417 | -1,672.164648 |
gdb_66860 | OC12C3C4CC1OC2C34 | 2.58749 | 2.0966 | 1.83622 | 0.6005 | 69.42 | -0.2359 | 0.0674 | 0.3033 | 841.6113 | 0.137815 | -421.776629 | -421.770294 | -421.769349 | -421.806829 | 27.208 | -1,705.496043 | -1,716.630563 | -1,726.112852 | -1,588.306855 |
gdb_65666 | CC1(OC=N)C2CC1C2 | 3.30385 | 1.24289 | 1.05901 | 3.4776 | 81.68 | -0.2568 | 0.0258 | 0.2826 | 1,196.3791 | 0.170968 | -403.09452 | -403.08609 | -403.085146 | -403.127673 | 32.622 | -1,892.361949 | -1,904.847495 | -1,916.109399 | -1,756.917268 |
gdb_50143 | N=CN1CC2(CO2)C1=O | 3.95518 | 1.14425 | 0.94968 | 5.2834 | 71.93 | -0.2538 | -0.0369 | 0.2168 | 1,194.4062 | 0.11207 | -453.928905 | -453.920751 | -453.919807 | -453.962202 | 28.997 | -1,503.842261 | -1,512.056982 | -1,520.353906 | -1,401.351216 |
gdb_56306 | C#CCCCOC(=O)N | 6.95325 | 0.52603 | 0.49358 | 2.197 | 75.38 | -0.2642 | 0.0532 | 0.3174 | 2,111.6442 | 0.145347 | -439.09975 | -439.089369 | -439.088425 | -439.136831 | 36.102 | -1,759.310588 | -1,768.794131 | -1,778.870043 | -1,639.445701 |
gdb_113638 | OCC1NC1C(=O)C#C | 3.8124 | 0.87003 | 0.83045 | 4.0778 | 74.48 | -0.258 | -0.0685 | 0.1895 | 1,397.6457 | 0.122223 | -437.82165 | -437.81231 | -437.811366 | -437.856952 | 33.073 | -1,585.142955 | -1,593.50263 | -1,602.39255 | -1,477.532691 |
gdb_134 | CCCCO | 18.74523 | 1.96959 | 1.86471 | 1.3815 | 49.63 | -0.2615 | 0.0813 | 0.3428 | 669.0122 | 0.136722 | -233.549368 | -233.542485 | -233.54154 | -233.579515 | 23.274 | -1,314.613157 | -1,323.624814 | -1,331.923621 | -1,220.784247 |
gdb_27090 | c1c[nH]c(c1OC=O)O | 3.34812 | 1.1328 | 0.87693 | 4.1414 | 65.54 | -0.1995 | 0.0011 | 0.2006 | 1,229.4187 | 0.100457 | -473.865946 | -473.85766 | -473.856716 | -473.899591 | 29.817 | -1,476.605861 | -1,483.849197 | -1,491.553125 | -1,381.070753 |
gdb_57560 | CC(C)(C)CCCC=O | 3.68312 | 0.58266 | 0.57961 | 2.8769 | 90.74 | -0.2473 | -0.0186 | 0.2287 | 2,050.5483 | 0.225069 | -389.517195 | -389.505579 | -389.504635 | -389.554888 | 41.873 | -2,305.513247 | -2,320.442941 | -2,334.669825 | -2,139.79816 |
gdb_39525 | C1N=C2OCCC3C1N23 | 3.14188 | 1.99108 | 1.56171 | 3.6152 | 70.92 | -0.2372 | 0.0062 | 0.2434 | 874.886 | 0.139995 | -417.975598 | -417.969292 | -417.968348 | -418.006047 | 25.92 | -1,669.475772 | -1,680.627862 | -1,690.110778 | -1,552.082643 |
gdb_30306 | CC1CCC2=C1OC=C2 | 2.82046 | 1.62951 | 1.08822 | 0.6979 | 81.96 | -0.2052 | 0.0244 | 0.2297 | 1,120.7594 | 0.161892 | -385.931647 | -385.923997 | -385.923053 | -385.963775 | 30 | -1,939.104466 | -1,951.191545 | -1,961.860453 | -1,810.010177 |
gdb_55678 | CC(=N)OC1(C)CCC1 | 3.10058 | 1.05048 | 1.02511 | 2.3986 | 83.09 | -0.2548 | 0.036 | 0.2908 | 1,333.0227 | 0.192701 | -404.357078 | -404.347265 | -404.34632 | -404.391634 | 36.944 | -2,056.776837 | -2,070.171644 | -2,082.618912 | -1,908.84159 |
gdb_127592 | Cc1c(cnn1C)CO | 2.95601 | 1.27142 | 0.9365 | 2.4809 | 79.87 | -0.2215 | 0.0265 | 0.248 | 1,263.7183 | 0.159331 | -419.229119 | -419.219456 | -419.218511 | -419.264177 | 34.041 | -1,828.219861 | -1,839.042509 | -1,849.710789 | -1,700.34796 |
gdb_111589 | OCC1C2CN3CC1C23 | 3.26904 | 1.34547 | 1.2371 | 1.9568 | 77.35 | -0.2034 | 0.0678 | 0.2712 | 1,086.352 | 0.172993 | -403.072357 | -403.064717 | -403.063773 | -403.104641 | 30.316 | -1,878.454467 | -1,891.435745 | -1,902.697649 | -1,742.464481 |
gdb_19566 | C1CC11C2CC1CC2 | 3.67079 | 1.98784 | 1.83178 | 0.0539 | 78.51 | -0.2647 | 0.0972 | 0.3619 | 845.0421 | 0.180017 | -311.84547 | -311.838861 | -311.837917 | -311.875741 | 27.787 | -1,925.208907 | -1,938.837775 | -1,950.100307 | -1,790.961514 |
gdb_7310 | CC(OC=N)C(N)=O | 3.38879 | 1.36485 | 1.09524 | 1.2589 | 63.69 | -0.2463 | 0.0092 | 0.2555 | 1,082.1688 | 0.129034 | -417.093755 | -417.084682 | -417.083738 | -417.128598 | 31.485 | -1,510.792551 | -1,519.318516 | -1,528.209063 | -1,405.027792 |
gdb_128083 | CNC(=O)n1cnnn1 | 4.59425 | 1.11933 | 0.9052 | 4.2775 | 65.24 | -0.2878 | -0.0544 | 0.2334 | 1,207.5871 | 0.102052 | -466.201051 | -466.192996 | -466.192052 | -466.23472 | 27.526 | -1,365.137044 | -1,372.52408 | -1,380.228008 | -1,268.896617 |
gdb_55304 | NC(=O)C1COC11CC1 | 2.63574 | 1.45253 | 1.05334 | 3.3795 | 72.14 | -0.2288 | 0.0224 | 0.2512 | 1,145.3873 | 0.146599 | -439.07917 | -439.070135 | -439.069191 | -439.113861 | 33.03 | -1,746.396453 | -1,756.724623 | -1,766.800535 | -1,625.031819 |
gdb_60713 | CC(C=O)C#CCC=O | 3.18163 | 0.62475 | 0.54719 | 2.799 | 80.41 | -0.2502 | -0.039 | 0.2112 | 1,950.8381 | 0.13124 | -421.816841 | -421.806261 | -421.805317 | -421.855816 | 34.744 | -1,730.729435 | -1,739.200179 | -1,748.683095 | -1,619.046639 |
gdb_120898 | C1CC12CC(C2)CCO | 5.39258 | 0.65892 | 0.63917 | 1.3679 | 87.32 | -0.2604 | 0.0799 | 0.3403 | 1,819.7552 | 0.205155 | -388.261547 | -388.251798 | -388.250854 | -388.296846 | 36.581 | -2,145.434446 | -2,159.758594 | -2,172.799486 | -1,991.588064 |
gdb_23393 | ON=C1C2CC1OCC2 | 2.77774 | 1.39496 | 1.32344 | 1.3066 | 75.54 | -0.2433 | 0.0032 | 0.2465 | 1,055.4088 | 0.149128 | -439.020383 | -439.012765 | -439.01182 | -439.052364 | 30.103 | -1,709.507081 | -1,720.724432 | -1,730.799716 | -1,586.441898 |
gdb_112939 | CCC1CC(C1)C(C)=O | 4.00937 | 0.81369 | 0.75598 | 2.4968 | 86.83 | -0.2388 | -0.0079 | 0.2309 | 1,629.6197 | 0.203987 | -388.312525 | -388.302196 | -388.301252 | -388.348731 | 37.438 | -2,177.4236 | -2,191.383792 | -2,204.424684 | -2,024.146369 |
gdb_59468 | CC(C)C1NC1C1CN1 | 2.87871 | 1.01458 | 0.9514 | 2.659 | 85.99 | -0.2324 | 0.0696 | 0.302 | 1,408.2009 | 0.206245 | -384.425098 | -384.415282 | -384.414338 | -384.460032 | 36.781 | -2,087.18906 | -2,101.470538 | -2,114.51143 | -1,932.753448 |
gdb_190 | Cc1ccc[nH]1 | 8.61149 | 3.43237 | 2.49228 | 1.9162 | 55.77 | -0.1934 | 0.0496 | 0.243 | 523.1127 | 0.109918 | -249.397368 | -249.391707 | -249.390763 | -249.42627 | 20.832 | -1,303.79804 | -1,311.800034 | -1,318.912849 | -1,220.065121 |
gdb_105859 | COC12C(O)C1CC2=O | 2.10031 | 1.6623 | 1.2518 | 3.7718 | 69.72 | -0.2303 | -0.0109 | 0.2195 | 1,071.5332 | 0.133633 | -458.928824 | -458.919918 | -458.918974 | -458.962612 | 32.519 | -1,664.323923 | -1,673.844489 | -1,683.327405 | -1,549.130213 |
gdb_78132 | CC1C2C1C(=O)N2C=O | 2.44857 | 1.49385 | 1.23673 | 5.982 | 71.45 | -0.2579 | -0.0344 | 0.2235 | 1,061.5734 | 0.12314 | -437.89911 | -437.890815 | -437.889871 | -437.932439 | 30.013 | -1,633.749802 | -1,642.765224 | -1,651.655144 | -1,524.901463 |
gdb_25647 | CC#Cc1nc(co1)N | 6.30642 | 0.7676 | 0.68777 | 1.1845 | 85.74 | -0.198 | -0.0229 | 0.1751 | 1,598.9486 | 0.112529 | -416.817531 | -416.808651 | -416.807707 | -416.853665 | 31.15 | -1,570.629927 | -1,578.389703 | -1,586.686627 | -1,470.175148 |
gdb_101919 | CCC(C1CO1)C(C)=O | 1.9187 | 1.29433 | 0.93195 | 2.2243 | 79.08 | -0.2426 | -0.0159 | 0.2267 | 1,363.1846 | 0.179246 | -424.227732 | -424.217184 | -424.21624 | -424.264616 | 36.882 | -1,987.881996 | -1,999.927031 | -2,011.781931 | -1,848.145154 |
gdb_49263 | C1C=C(NC(=O)O1)C=O | 2.93798 | 1.3653 | 0.94562 | 5.0014 | 68.25 | -0.2496 | -0.0816 | 0.1679 | 1,142.6397 | 0.10159 | -473.885835 | -473.878201 | -473.877257 | -473.91856 | 27.611 | -1,489.086387 | -1,496.738859 | -1,504.442787 | -1,392.973971 |
gdb_1044 | CNc1ccc[nH]1 | 6.90242 | 1.93564 | 1.66111 | 1.4034 | 63.67 | -0.1857 | 0.0529 | 0.2386 | 766.8327 | 0.127397 | -304.721921 | -304.71512 | -304.714175 | -304.752964 | 25.007 | -1,454.663126 | -1,463.726866 | -1,472.024417 | -1,356.152998 |
gdb_111641 | CCC1C2CN=COC12 | 2.62768 | 1.3944 | 1.27543 | 1.9843 | 78.36 | -0.2442 | 0.0302 | 0.2744 | 1,119.1819 | 0.172701 | -403.148022 | -403.139673 | -403.138728 | -403.181375 | 31.616 | -1,925.934935 | -1,938.47131 | -1,949.732586 | -1,790.615757 |
gdb_31740 | CNc1[nH]cc(n1)OC | 4.47119 | 0.96411 | 0.80701 | 3.3167 | 77.11 | -0.1672 | 0.0589 | 0.2261 | 1,419.7582 | 0.148082 | -435.289633 | -435.280127 | -435.279183 | -435.324549 | 33.696 | -1,717.588769 | -1,727.620756 | -1,737.696668 | -1,596.005136 |
gdb_129750 | NC1=C(ON=C1)C1CN1 | 3.03338 | 1.34418 | 0.99961 | 3.5391 | 74.24 | -0.2102 | -0.0138 | 0.1964 | 1,157.0832 | 0.125995 | -434.023039 | -434.014943 | -434.013999 | -434.056553 | 29.582 | -1,550.641255 | -1,559.780924 | -1,568.670844 | -1,441.548815 |
gdb_26382 | CC(C)Cc1cnco1 | 4.04544 | 0.89677 | 0.85958 | 2.1026 | 81.18 | -0.2351 | 0.0059 | 0.241 | 1,438.4167 | 0.171205 | -403.194848 | -403.185793 | -403.184849 | -403.22947 | 33.179 | -1,955.318672 | -1,967.412025 | -1,978.673929 | -1,820.795802 |
gdb_115911 | OCC1OCC2CC1O2 | 3.28506 | 1.34501 | 1.19732 | 2.8671 | 70.21 | -0.2392 | 0.0781 | 0.3173 | 1,085.0303 | 0.160959 | -460.13518 | -460.127463 | -460.126519 | -460.167432 | 30.295 | -1,793.47155 | -1,805.51533 | -1,816.184238 | -1,663.943025 |
gdb_14294 | OC1C2OC(=N)OC12 | 3.94635 | 1.97932 | 1.90844 | 3.7788 | 54.41 | -0.2494 | 0.0441 | 0.2935 | 736.3144 | 0.095712 | -435.716645 | -435.709987 | -435.709043 | -435.747762 | 24.509 | -1,286.76619 | -1,294.141931 | -1,301.253491 | -1,198.771858 |
gdb_29628 | Cc1cccc(=O)n1C | 2.31828 | 1.88153 | 1.05226 | 4.2031 | 83.54 | -0.2057 | -0.0313 | 0.1744 | 1,118.5482 | 0.148784 | -402.029068 | -402.02067 | -402.019726 | -402.062228 | 31.608 | -1,851.632849 | -1,862.361371 | -1,872.437283 | -1,729.563524 |
gdb_84602 | CC1C=CC2OC12C#C | 2.62173 | 1.5908 | 1.22141 | 1.8108 | 79.62 | -0.2462 | -0.0079 | 0.2384 | 1,057.984 | 0.134565 | -384.645037 | -384.636876 | -384.635931 | -384.677426 | 31.781 | -1,759.596732 | -1,769.586048 | -1,779.068336 | -1,644.037184 |
gdb_43182 | O=C1C2CCC22CCN12 | 2.35891 | 2.08411 | 1.29629 | 3.7415 | 75.97 | -0.2361 | -0.0001 | 0.2359 | 992.3668 | 0.14924 | -401.924104 | -401.916812 | -401.915868 | -401.955826 | 28.709 | -1,785.766995 | -1,797.189541 | -1,807.265453 | -1,662.795311 |
gdb_55450 | [O-]C(=O)C1C[NH2+]CC=C1 | 3.09362 | 1.2039 | 1.03573 | 13.2225 | 78.47 | -0.1759 | -0.0173 | 0.1587 | 1,182.1717 | 0.150002 | -439.065732 | -439.057455 | -439.056511 | -439.099728 | 30.846 | -1,737.963987 | -1,748.767809 | -1,758.843721 | -1,616.163235 |
gdb_87027 | CC1OC1(C#N)C(N)=N | 2.20926 | 1.54941 | 1.07341 | 5.617 | 71.64 | -0.2591 | -0.0111 | 0.248 | 1,139.5006 | 0.122968 | -434.066637 | -434.057493 | -434.056548 | -434.100465 | 33.539 | -1,577.999392 | -1,586.481431 | -1,595.370724 | -1,469.103991 |
gdb_39180 | C1C2OCC3C4CC23N14 | 2.7792 | 1.70566 | 1.11825 | 2.6466 | 78.73 | -0.2382 | -0.0042 | 0.234 | 1,074.1185 | 0.149327 | -401.922418 | -401.914901 | -401.913957 | -401.95464 | 28.998 | -1,784.709015 | -1,795.990371 | -1,806.066283 | -1,662.051085 |
gdb_122937 | CCOCCC(C)C=O | 4.24313 | 0.53292 | 0.4938 | 3.1674 | 85.12 | -0.247 | -0.0198 | 0.2272 | 2,261.8315 | 0.201875 | -425.434987 | -425.423361 | -425.422417 | -425.474034 | 39.34 | -2,117.593754 | -2,130.73944 | -2,143.780332 | -1,965.843252 |
gdb_104427 | CCC1(C)COCC=C1 | 2.9963 | 1.16744 | 1.05554 | 1.1989 | 87.61 | -0.2421 | 0.0232 | 0.2653 | 1,285.9377 | 0.205834 | -388.302433 | -388.293007 | -388.292063 | -388.336154 | 36.496 | -2,171.090779 | -2,185.617612 | -2,198.658504 | -2,016.254188 |
gdb_110219 | CCC1C2(O)CCC12O | 2.09421 | 1.29017 | 1.18989 | 1.2072 | 78.94 | -0.2227 | 0.0654 | 0.288 | 1,230.3839 | 0.180558 | -424.193055 | -424.183252 | -424.182308 | -424.227433 | 37.051 | -1,966.121866 | -1,978.634396 | -1,990.489296 | -1,824.812487 |
gdb_126517 | CCCc1c(onn1)N | 3.16853 | 0.98874 | 0.80038 | 4.8708 | 76.12 | -0.222 | -0.0139 | 0.2081 | 1,441.9579 | 0.146522 | -435.259217 | -435.249838 | -435.248894 | -435.294747 | 33.743 | -1,698.502456 | -1,708.614136 | -1,718.690048 | -1,577.304112 |
gdb_23271 | ON=C1CC2OC2C1O | 2.65437 | 1.50005 | 1.08151 | 2.0947 | 67.08 | -0.2526 | -0.0043 | 0.2483 | 1,085.7245 | 0.123683 | -474.964352 | -474.956284 | -474.95534 | -474.997386 | 30.504 | -1,538.013891 | -1,547.17113 | -1,556.06105 | -1,428.724414 |
gdb_80993 | CC1C2CC1(C)NC2=O | 2.66455 | 1.52137 | 1.20244 | 4.0256 | 79.2 | -0.235 | 0.0253 | 0.2603 | 1,106.324 | 0.17159 | -403.171335 | -403.162963 | -403.162019 | -403.203614 | 33.372 | -1,940.564052 | -1,953.085994 | -1,964.347899 | -1,804.570929 |
gdb_57057 | CC1CCC1C(N)C#N | 2.08165 | 1.35584 | 1.20347 | 2.6228 | 81.82 | -0.2667 | 0.0274 | 0.2941 | 1,200.5557 | 0.183222 | -383.269918 | -383.260265 | -383.259321 | -383.304317 | 35.899 | -1,990.154834 | -2,002.761489 | -2,014.616389 | -1,848.754466 |
gdb_118607 | CNCC(NC=O)C#N | 1.74876 | 1.27778 | 0.80369 | 3.0549 | 75.07 | -0.2371 | 0.004 | 0.241 | 1,422.7786 | 0.146953 | -435.287047 | -435.276946 | -435.276002 | -435.32301 | 34.648 | -1,715.966031 | -1,725.62465 | -1,735.700562 | -1,595.039399 |
gdb_123747 | c1nncn1C2CCC2 | 5.00158 | 0.99648 | 0.95721 | 6.2623 | 76.68 | -0.2468 | 0.018 | 0.2648 | 1,263.6678 | 0.150669 | -398.131635 | -398.124129 | -398.123185 | -398.164639 | 28.173 | -1,755.119455 | -1,766.407087 | -1,776.482999 | -1,632.592048 |
gdb_52249 | O=CNCC1CC2CC12 | 3.46813 | 0.98396 | 0.92029 | 3.6826 | 79.28 | -0.2439 | 0.0326 | 0.2766 | 1,341.0303 | 0.172036 | -403.143152 | -403.134443 | -403.133499 | -403.177628 | 32.422 | -1,922.878966 | -1,935.189438 | -1,946.451342 | -1,788.264481 |
gdb_10462 | O=CCC1(CO1)C#N | 3.03189 | 1.58065 | 1.17199 | 4.5511 | 59.13 | -0.27 | -0.0477 | 0.2223 | 978.9494 | 0.092859 | -398.58729 | -398.579341 | -398.578397 | -398.620763 | 26.99 | -1,342.270616 | -1,348.836871 | -1,355.94843 | -1,256.010719 |
gdb_114798 | OCC1CC2CC=CC12 | 3.14995 | 1.24221 | 1.03384 | 1.8082 | 82.91 | -0.2395 | 0.018 | 0.2575 | 1,215.9698 | 0.184283 | -387.086826 | -387.078505 | -387.077561 | -387.119973 | 32.446 | -2,036.138066 | -2,049.581191 | -2,061.436091 | -1,894.312247 |
gdb_42701 | O=C1C2C3OC4C3C1C24 | 4.32062 | 1.64066 | 1.51919 | 2.2349 | 67.36 | -0.2426 | -0.0117 | 0.2309 | 853.7079 | 0.1151 | -420.58019 | -420.574588 | -420.573644 | -420.610105 | 23.663 | -1,582.571423 | -1,592.388801 | -1,600.685725 | -1,478.574356 |
gdb_82490 | CC12CC3C(C1)C(O)C23 | 2.59531 | 1.7477 | 1.41748 | 1.2221 | 81.75 | -0.2552 | 0.0758 | 0.331 | 1,018.4465 | 0.184256 | -387.065257 | -387.057562 | -387.056617 | -387.096784 | 32.067 | -2,022.603324 | -2,036.43927 | -2,048.293542 | -1,879.76094 |
gdb_32620 | CCn1cc(nc1)C#N | 4.66102 | 0.92353 | 0.81811 | 8.0532 | 79.18 | -0.2464 | -0.0163 | 0.2301 | 1,380.9451 | 0.126182 | -396.988413 | -396.980174 | -396.97923 | -397.022141 | 29.549 | -1,665.588981 | -1,674.639543 | -1,683.529463 | -1,556.886852 |
gdb_27603 | c1cnc(cc1C#N)O | 3.69344 | 1.20451 | 0.9083 | 3.4085 | 74.99 | -0.2603 | -0.0723 | 0.188 | 1,164.6574 | 0.092016 | -415.693583 | -415.686648 | -415.685703 | -415.725125 | 26.29 | -1,493.194061 | -1,500.397237 | -1,507.507541 | -1,403.228723 |
gdb_103400 | COC1(C)C2NC2C1=O | 2.27696 | 1.57375 | 1.39001 | 2.9491 | 72.53 | -0.2236 | -0.0246 | 0.199 | 1,048.4693 | 0.145215 | -439.035632 | -439.026498 | -439.025554 | -439.069595 | 33.308 | -1,719.075966 | -1,729.342013 | -1,739.417925 | -1,597.254506 |
gdb_56172 | CC1(CC1)CCC(=O)N | 3.52966 | 0.77072 | 0.69454 | 3.4394 | 83.1 | -0.2434 | 0.0356 | 0.279 | 1,683.8004 | 0.19257 | -404.381376 | -404.370774 | -404.36983 | -404.418299 | 38.491 | -2,072.02405 | -2,084.923753 | -2,097.371649 | -1,925.574117 |
gdb_96029 | CC1OCCC1CC#C | 3.03869 | 1.05082 | 0.84527 | 0.8642 | 83.89 | -0.2431 | 0.0531 | 0.2962 | 1,393.4262 | 0.181804 | -387.067939 | -387.05846 | -387.057516 | -387.102754 | 35.42 | -2,024.286303 | -2,037.002773 | -2,048.857673 | -1,883.507169 |
gdb_37313 | C1CC2C3OC3C2C=C1 | 3.14819 | 1.62152 | 1.31352 | 1.7793 | 79.31 | -0.2365 | 0.0255 | 0.262 | 1,008.9155 | 0.161794 | -385.863559 | -385.856596 | -385.855652 | -385.894791 | 28.621 | -1,896.378634 | -1,908.896811 | -1,919.565719 | -1,766.722097 |
gdb_120862 | OCCC1CC1CCO | 3.30899 | 0.59381 | 0.53536 | 2.4267 | 83.24 | -0.2607 | 0.08 | 0.3407 | 2,085.1426 | 0.204163 | -425.40064 | -425.38966 | -425.388716 | -425.437951 | 38.914 | -2,096.040702 | -2,109.591759 | -2,122.632651 | -1,943.200845 |
gdb_121340 | OCCC1OCOC1=N | 3.05815 | 0.98532 | 0.81599 | 2.4264 | 69.37 | -0.2692 | 0.0188 | 0.288 | 1,396.4891 | 0.147654 | -476.226039 | -476.216978 | -476.216034 | -476.260849 | 32.001 | -1,701.882219 | -1,712.193447 | -1,722.269359 | -1,580.336236 |
gdb_107262 | OCC12OC1C1CC21O | 2.50446 | 1.73222 | 1.23086 | 2.1615 | 67.28 | -0.2368 | 0.0452 | 0.282 | 1,019.765 | 0.13434 | -458.868952 | -458.860874 | -458.85993 | -458.90123 | 31.847 | -1,626.753704 | -1,636.793848 | -1,646.276764 | -1,510.612456 |
gdb_85025 | CC1OC(=N)N(C)C1=O | 2.34861 | 1.74104 | 1.06996 | 1.2948 | 72 | -0.2564 | -0.0058 | 0.2506 | 1,112.9964 | 0.136255 | -455.217282 | -455.208467 | -455.207523 | -455.251022 | 31.62 | -1,684.458804 | -1,694.035847 | -1,703.518763 | -1,568.874784 |
gdb_1305 | CC1(C(=O)CN1)C | 3.34258 | 2.61605 | 2.18632 | 2.4752 | 60.92 | -0.2387 | -0.0216 | 0.2172 | 706.0824 | 0.135221 | -325.778234 | -325.770634 | -325.76969 | -325.809559 | 27.754 | -1,501.928359 | -1,511.379272 | -1,520.270447 | -1,396.961791 |
gdb_88054 | CC1CC11CCC1C=O | 2.24521 | 1.28831 | 1.02347 | 2.8998 | 83.66 | -0.2416 | -0.0196 | 0.222 | 1,276.8473 | 0.180946 | -387.079302 | -387.069814 | -387.06887 | -387.114927 | 34.73 | -2,031.416688 | -2,044.12751 | -2,055.98241 | -1,891.145836 |
gdb_116827 | CCCC#CC#CC=O | 14.43694 | 0.37689 | 0.36982 | 5.0526 | 104.62 | -0.2553 | -0.0789 | 0.1764 | 2,837.7537 | 0.13308 | -384.658589 | -384.648144 | -384.647199 | -384.69681 | 34.501 | -1,768.100734 | -1,776.656819 | -1,786.139108 | -1,656.200819 |
gdb_20511 | CC#Cc1nnon1 | 9.61252 | 1.0225 | 0.92956 | 3.9096 | 64.92 | -0.2761 | -0.0773 | 0.1988 | 1,164.414 | 0.070635 | -393.501407 | -393.494155 | -393.493211 | -393.53562 | 23.952 | -1,127.845771 | -1,133.071666 | -1,138.997233 | -1,055.061002 |
gdb_80779 | CC1C2NC1(C#C)C2=O | 1.99252 | 1.84358 | 1.15598 | 1.8767 | 78.19 | -0.2444 | -0.0056 | 0.2388 | 1,080.2573 | 0.122868 | -400.661215 | -400.652917 | -400.651973 | -400.693928 | 31.472 | -1,621.144401 | -1,630.158568 | -1,639.048488 | -1,512.165541 |
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