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_40094 | C1CC11CC2OCOC12 | 3.26478 | 1.49417 | 1.2766 | 1.3861 | 74.39 | -0.252 | 0.071 | 0.323 | 1,036.5946 | 0.160828 | -422.999253 | -422.991838 | -422.990894 | -423.031338 | 29.342 | -1,844.851987 | -1,857.085903 | -1,867.754811 | -1,715.474692 |
gdb_421 | CC1COC1=N | 5.19024 | 3.89243 | 2.45819 | 2.5239 | 50.92 | -0.2615 | 0.0284 | 0.2899 | 537.9634 | 0.108616 | -286.493052 | -286.487128 | -286.486184 | -286.522434 | 21.067 | -1,227.164758 | -1,235.00109 | -1,242.113905 | -1,143.47702 |
gdb_37788 | C1C2C3CC1N=COC23 | 2.49635 | 2.22342 | 1.70771 | 2.2236 | 74.08 | -0.2339 | 0.0242 | 0.2581 | 869.091 | 0.152418 | -401.954968 | -401.948634 | -401.94769 | -401.985409 | 26.507 | -1,805.134433 | -1,817.158132 | -1,827.234044 | -1,681.35891 |
gdb_29121 | CC1=CC(N)=COC1=N | 2.99726 | 1.38698 | 0.9552 | 3.8068 | 83.02 | -0.1892 | -0.0357 | 0.1534 | 1,198.4759 | 0.136855 | -418.042463 | -418.034034 | -418.033089 | -418.075184 | 32.306 | -1,711.434161 | -1,721.254049 | -1,730.736338 | -1,595.466733 |
gdb_1926 | CC12CC(CC1)O2 | 4.59129 | 2.79856 | 2.42096 | 1.5838 | 63.25 | -0.2399 | 0.0895 | 0.3293 | 647.4824 | 0.149831 | -309.710255 | -309.704117 | -309.703173 | -309.739703 | 24.731 | -1,607.875096 | -1,619.132607 | -1,628.616778 | -1,495.353319 |
gdb_97027 | CN=C1CN=CN1C=N | 1.99153 | 1.82697 | 0.96433 | 2.9596 | 80.58 | -0.2353 | -0.0232 | 0.2121 | 1,184.5223 | 0.137101 | -414.202297 | -414.193778 | -414.192834 | -414.236115 | 30.657 | -1,650.856325 | -1,660.61911 | -1,670.102026 | -1,535.217084 |
gdb_31826 | Cc1cnc(cn1)NC | 4.95359 | 1.01599 | 0.85316 | 1.891 | 86.74 | -0.2053 | -0.0312 | 0.1741 | 1,364.8445 | 0.148746 | -398.188689 | -398.179784 | -398.17884 | -398.222769 | 32.101 | -1,790.921354 | -1,801.3311 | -1,811.407012 | -1,669.069146 |
gdb_124192 | CC#CCc1ccon1 | 4.63217 | 0.77463 | 0.70431 | 3.1128 | 78.36 | -0.2527 | -0.0091 | 0.2436 | 1,586.4014 | 0.123535 | -400.722117 | -400.713255 | -400.712311 | -400.758402 | 30.453 | -1,659.360954 | -1,668.021206 | -1,676.911126 | -1,552.623556 |
gdb_54486 | [O-]C(=O)C12CC1[NH+]=CN2 | 3.31518 | 1.49898 | 1.17797 | 5.8981 | 65.69 | -0.2393 | 0.0003 | 0.2396 | 1,005.1011 | 0.114179 | -453.980679 | -453.973278 | -453.972334 | -454.01266 | 28.268 | -1,536.330912 | -1,545.018147 | -1,553.315071 | -1,433.014065 |
gdb_12313 | CC1=C(CCCC1)C | 2.69173 | 1.95478 | 1.2062 | 0.0335 | 85.52 | -0.2165 | 0.0378 | 0.2542 | 1,077.1884 | 0.201249 | -313.106425 | -313.097732 | -313.096788 | -313.139207 | 33.19 | -2,088.617898 | -2,102.716143 | -2,115.164667 | -1,942.575219 |
gdb_22926 | CC12C(O)C1CC2=NO | 2.4073 | 1.34478 | 1.11612 | 1.5181 | 76.73 | -0.2259 | 0.0173 | 0.2432 | 1,165.4241 | 0.14558 | -439.012688 | -439.003502 | -439.002557 | -439.046319 | 34.424 | -1,704.678399 | -1,714.911816 | -1,724.9871 | -1,582.648607 |
gdb_42237 | O=C(C#C)C1CC(=O)N1 | 4.10168 | 0.99401 | 0.87755 | 4.6291 | 70.25 | -0.2591 | -0.0755 | 0.1836 | 1,259.1863 | 0.098868 | -436.679192 | -436.670644 | -436.6697 | -436.713452 | 30.363 | -1,496.091898 | -1,503.171454 | -1,510.875382 | -1,401.198732 |
gdb_75961 | CN1C(=N)CCNC1=O | 2.20232 | 1.91406 | 1.06315 | 1.842 | 75.04 | -0.2463 | 0.0052 | 0.2515 | 1,105.1656 | 0.150864 | -435.332278 | -435.324015 | -435.323071 | -435.365192 | 31.198 | -1,744.348891 | -1,755.160871 | -1,765.236783 | -1,621.508984 |
gdb_1252 | CC(O)CNC=O | 6.1091 | 1.31142 | 1.13225 | 3.6492 | 58.93 | -0.2474 | 0.0347 | 0.2821 | 1,017.2473 | 0.135777 | -362.94204 | -362.933789 | -362.932845 | -362.975246 | 28.745 | -1,468.042245 | -1,477.084022 | -1,485.975197 | -1,363.999998 |
gdb_26926 | Cc1c(c(co1)N)C=O | 2.38611 | 1.63387 | 0.97691 | 2.3777 | 76.28 | -0.1987 | -0.0416 | 0.157 | 1,151.8947 | 0.12408 | -437.935413 | -437.92681 | -437.925865 | -437.968684 | 31.723 | -1,656.530261 | -1,665.35241 | -1,674.241703 | -1,547.645527 |
gdb_120860 | COCC1OC1CCO | 3.74212 | 0.6176 | 0.56577 | 1.3466 | 77.07 | -0.255 | 0.0751 | 0.3301 | 1,989.489 | 0.179544 | -461.318627 | -461.307858 | -461.306914 | -461.35614 | 36.851 | -1,908.243574 | -1,920.149302 | -1,932.004202 | -1,768.645412 |
gdb_95905 | CC1(OCCC1O)C#N | 2.24591 | 1.55813 | 1.33608 | 4.4534 | 71.6 | -0.2706 | 0.0264 | 0.297 | 1,054.8904 | 0.146768 | -439.102164 | -439.093055 | -439.092111 | -439.135875 | 33.525 | -1,760.825395 | -1,771.107129 | -1,781.183041 | -1,638.845803 |
gdb_112734 | COC1CC(O)C1(C)C | 2.36857 | 1.19549 | 1.01182 | 1.4664 | 82.06 | -0.2477 | 0.0733 | 0.321 | 1,328.5564 | 0.202882 | -425.411546 | -425.400894 | -425.39995 | -425.446688 | 39.584 | -2,102.884315 | -2,116.641195 | -2,129.682087 | -1,948.683391 |
gdb_10308 | CNC(C#N)C(C)N | 2.45584 | 1.68447 | 1.06892 | 4.2174 | 72.67 | -0.2453 | 0.0394 | 0.2847 | 1,132.0409 | 0.16495 | -361.24024 | -361.230429 | -361.229485 | -361.274774 | 34.762 | -1,726.775501 | -1,737.50465 | -1,748.174186 | -1,600.964339 |
gdb_824 | ON=C1CC2OC12 | 7.73 | 1.91252 | 1.68404 | 1.8161 | 54.24 | -0.2513 | -0.0028 | 0.2485 | 703.5367 | 0.089232 | -360.418556 | -360.412533 | -360.411589 | -360.448358 | 22.42 | -1,140.236564 | -1,147.12222 | -1,153.641411 | -1,060.800199 |
gdb_103535 | OCC1(O)C=CCC1=O | 2.54769 | 1.44931 | 1.16531 | 2.813 | 69.82 | -0.239 | -0.0284 | 0.2106 | 1,093.4213 | 0.134424 | -458.977459 | -458.968616 | -458.967671 | -459.011209 | 32.832 | -1,694.842823 | -1,704.402923 | -1,713.885211 | -1,579.625268 |
gdb_102313 | COC(CC(C)C)C#N | 2.4093 | 0.91636 | 0.77519 | 3.4792 | 83.88 | -0.2847 | 0.0182 | 0.3029 | 1,594.6402 | 0.191433 | -404.361198 | -404.350101 | -404.349156 | -404.39824 | 39.025 | -2,059.362174 | -2,071.951259 | -2,084.398528 | -1,912.986914 |
gdb_70806 | CC12CC3(O)C1N2C3=N | 3.02565 | 1.58826 | 1.24979 | 2.0057 | 74.2 | -0.2549 | 0.0182 | 0.2731 | 1,026.0294 | 0.135349 | -417.952988 | -417.945019 | -417.944074 | -417.984965 | 31.297 | -1,655.287793 | -1,665.396336 | -1,674.878624 | -1,538.853498 |
gdb_103794 | CC(=O)C1CC1(O)CO | 3.60579 | 0.95381 | 0.89204 | 2.9721 | 74.03 | -0.2489 | -0.0279 | 0.221 | 1,366.8304 | 0.156491 | -460.170844 | -460.161115 | -460.160171 | -460.205663 | 35.813 | -1,815.851031 | -1,826.632263 | -1,837.301171 | -1,687.933322 |
gdb_107591 | CNC12CC1NCC2=O | 2.66236 | 1.55457 | 1.13017 | 1.628 | 75.53 | -0.1984 | -0.0148 | 0.1836 | 1,114.3713 | 0.160588 | -419.194206 | -419.185657 | -419.184713 | -419.227282 | 32.549 | -1,806.311639 | -1,817.833332 | -1,828.50224 | -1,677.196015 |
gdb_72449 | CC12OCC(O1)C1OC21 | 2.53512 | 2.21023 | 1.58919 | 1.7992 | 65.85 | -0.2548 | 0.0863 | 0.3411 | 880.0248 | 0.136741 | -458.943533 | -458.936702 | -458.935758 | -458.974358 | 27.933 | -1,673.553953 | -1,684.376601 | -1,693.859517 | -1,556.500934 |
gdb_41054 | C1OC23C4C5C2CC13N45 | 3.28147 | 2.19767 | 1.93996 | 0.9834 | 69.58 | -0.213 | 0.0343 | 0.2473 | 773.3778 | 0.126057 | -400.584968 | -400.579229 | -400.578285 | -400.6146 | 24.88 | -1,573.298722 | -1,583.918685 | -1,592.808605 | -1,462.386507 |
gdb_59507 | CC(C)N1CC1CC=O | 2.40768 | 1.10654 | 0.83269 | 2.3506 | 83.9 | -0.2315 | -0.0262 | 0.2054 | 1,440.4433 | 0.191059 | -404.331393 | -404.321013 | -404.320069 | -404.367512 | 37.528 | -2,040.659268 | -2,053.698278 | -2,066.146174 | -1,893.704818 |
gdb_35370 | N#CC1CC2C3CN1C23 | 3.81951 | 1.4399 | 1.27465 | 4.6763 | 74.82 | -0.2441 | 0.0227 | 0.2669 | 994.164 | 0.139075 | -380.840076 | -380.833316 | -380.832372 | -380.87122 | 27.196 | -1,721.11035 | -1,731.978178 | -1,741.461094 | -1,604.409364 |
gdb_94019 | CC1CCC(C=C1)C#N | 4.28381 | 0.96046 | 0.83274 | 4.4216 | 85.67 | -0.2619 | 0.0001 | 0.2619 | 1,397.7646 | 0.172601 | -366.053361 | -366.044739 | -366.043795 | -366.086697 | 32.973 | -2,003.210158 | -2,015.575851 | -2,026.837755 | -1,868.136336 |
gdb_72156 | CC12CC3OC1CC3O2 | 2.71944 | 1.95807 | 1.81446 | 0.2689 | 73.17 | -0.2328 | 0.0935 | 0.3263 | 883.318 | 0.162181 | -423.024406 | -423.017891 | -423.016947 | -423.054826 | 28.113 | -1,860.635721 | -1,873.434395 | -1,884.103303 | -1,730.213623 |
gdb_64982 | CC1(CN1)C(=N)OC=O | 2.5152 | 1.21573 | 1.06528 | 3.3042 | 70.94 | -0.2687 | -0.0208 | 0.2479 | 1,197.0752 | 0.134087 | -455.140763 | -455.131412 | -455.130467 | -455.175935 | 32.876 | -1,636.442443 | -1,645.683141 | -1,655.165429 | -1,521.757016 |
gdb_13669 | CN1CC1CCC#C | 5.05892 | 0.94713 | 0.87367 | 0.8122 | 78.16 | -0.2265 | 0.0542 | 0.2807 | 1,340.4785 | 0.16353 | -327.859673 | -327.850626 | -327.849682 | -327.893731 | 33.01 | -1,785.517246 | -1,796.727067 | -1,807.396602 | -1,660.023604 |
gdb_62319 | CC1(C#N)C2C3CC3N12 | 3.97319 | 1.30044 | 1.13764 | 5.2055 | 76.82 | -0.2434 | 0.0072 | 0.2506 | 1,080.0387 | 0.13564 | -380.77917 | -380.771302 | -380.770358 | -380.811408 | 30.592 | -1,682.891287 | -1,693.063835 | -1,702.546751 | -1,566.876795 |
gdb_15878 | CC1OC(C)C1C=O | 2.35761 | 1.9967 | 1.25995 | 1.4186 | 68.54 | -0.2433 | -0.0325 | 0.2108 | 1,004.4956 | 0.151717 | -384.936725 | -384.928038 | -384.927094 | -384.970669 | 30.957 | -1,709.463155 | -1,720.009699 | -1,730.086239 | -1,590.379517 |
gdb_82814 | CC12CN3CC(C1O)C23 | 2.35365 | 1.96004 | 1.49436 | 2.4084 | 77.67 | -0.2013 | 0.0691 | 0.2703 | 978.4636 | 0.171928 | -403.08728 | -403.079416 | -403.078471 | -403.119038 | 31.698 | -1,887.818783 | -1,900.6595 | -1,911.920777 | -1,751.498728 |
gdb_64443 | CC1(COCCC1=O)C | 2.17184 | 1.66342 | 1.24216 | 1.5253 | 78.18 | -0.2392 | -0.0163 | 0.2229 | 1,113.5608 | 0.182304 | -424.260417 | -424.25133 | -424.250385 | -424.293737 | 34.902 | -2,008.392128 | -2,021.353954 | -2,033.208226 | -1,866.418844 |
gdb_104439 | CC1(CCOCC1)CO | 2.91101 | 1.13818 | 1.03791 | 2.0078 | 81.11 | -0.2416 | 0.0704 | 0.312 | 1,274.6133 | 0.206596 | -425.433141 | -425.423787 | -425.422843 | -425.466585 | 36.521 | -2,116.435372 | -2,131.006759 | -2,144.047651 | -1,961.168938 |
gdb_6410 | CC(C)CC(O)CO | 4.17422 | 0.89703 | 0.87832 | 2.3526 | 74.72 | -0.2554 | 0.0605 | 0.3159 | 1,434.0297 | 0.198244 | -387.345208 | -387.335001 | -387.334057 | -387.380554 | 37.205 | -1,965.104674 | -1,978.251615 | -1,990.700139 | -1,820.15888 |
gdb_94229 | CC1(CC=O)CCC1O | 3.02039 | 0.98576 | 0.90053 | 3.9224 | 79.12 | -0.2435 | -0.0188 | 0.2247 | 1,370.7503 | 0.17964 | -424.225224 | -424.215138 | -424.214194 | -424.260639 | 36.807 | -1,986.308203 | -1,998.643148 | -2,010.498048 | -1,845.649551 |
gdb_96952 | CN=C1OC2C3OC2C13 | 5.4325 | 1.17834 | 1.08846 | 0.9734 | 71.88 | -0.245 | 0.0097 | 0.2547 | 1,108.5894 | 0.124461 | -437.8191 | -437.811928 | -437.810984 | -437.851163 | 27.365 | -1,583.542807 | -1,593.262921 | -1,602.152841 | -1,473.900042 |
gdb_36907 | C1CC1OC1CC2OC12 | 4.46732 | 0.95963 | 0.905 | 2.631 | 75.7 | -0.2414 | 0.0779 | 0.3193 | 1,337.6442 | 0.158192 | -422.951635 | -422.943459 | -422.942515 | -422.985386 | 31.034 | -1,814.971264 | -1,826.727645 | -1,837.396553 | -1,686.639398 |
gdb_93994 | OC1CCN(C=N)C1=O | 2.99984 | 1.35692 | 0.96615 | 4.8514 | 72.24 | -0.2487 | -0.0256 | 0.2231 | 1,177.9614 | 0.136999 | -455.181804 | -455.173351 | -455.172407 | -455.215257 | 30.885 | -1,662.19604 | -1,672.000241 | -1,681.483157 | -1,546.431925 |
gdb_64146 | CC1(CCN(C1)C=O)C | 3.463 | 1.01762 | 0.97023 | 4.2764 | 83.51 | -0.2353 | 0.0311 | 0.2664 | 1,336.3535 | 0.194554 | -404.398702 | -404.389234 | -404.38829 | -404.43298 | 35.612 | -2,082.896271 | -2,096.507569 | -2,108.955465 | -1,934.786577 |
gdb_61228 | OC(CC#C)C1(O)CC1 | 3.51883 | 0.98338 | 0.86211 | 1.327 | 78.06 | -0.253 | 0.0447 | 0.2977 | 1,364.9431 | 0.155996 | -422.973329 | -422.963526 | -422.962582 | -423.007864 | 37.161 | -1,828.584444 | -1,839.319868 | -1,849.988776 | -1,700.744545 |
gdb_12388 | CC1NCCOC1=O | 2.95749 | 2.19614 | 1.3528 | 4.4584 | 64.97 | -0.24 | 0.012 | 0.252 | 908.9233 | 0.143808 | -401.031457 | -401.023953 | -401.023009 | -401.063394 | 28.035 | -1,620.304167 | -1,630.703873 | -1,640.187417 | -1,506.338492 |
gdb_131941 | Cn1ccc(c1)N(=O)=O | 4.38773 | 1.09108 | 0.87872 | 6.7781 | 74.19 | -0.2408 | -0.0597 | 0.181 | 1,247.949 | 0.113182 | -453.904435 | -453.896439 | -453.895495 | -453.938008 | 28.452 | -1,488.487116 | -1,496.800983 | -1,505.097907 | -1,386.169264 |
gdb_25892 | c1c(nc(o1)N)C(=O)N | 4.35071 | 1.09595 | 0.87608 | 4.5288 | 65.91 | -0.2209 | -0.013 | 0.2079 | 1,224.7421 | 0.102368 | -470.07877 | -470.070553 | -470.069609 | -470.111711 | 30.202 | -1,449.279726 | -1,456.565733 | -1,464.269661 | -1,352.942662 |
gdb_25803 | Cc1cnc(o1)C(=O)C | 4.08027 | 1.11027 | 0.8823 | 3.0483 | 76.76 | -0.2483 | -0.0606 | 0.1877 | 1,289.7427 | 0.123069 | -437.950904 | -437.942127 | -437.941183 | -437.985147 | 30.653 | -1,666.251003 | -1,674.963966 | -1,683.853886 | -1,557.976208 |
gdb_71291 | CC12CC3C(COC1)N23 | 2.61739 | 1.92208 | 1.46449 | 0.5533 | 77.79 | -0.23 | 0.0891 | 0.3191 | 972.4129 | 0.173035 | -403.113861 | -403.106435 | -403.105491 | -403.145119 | 30.532 | -1,904.4986 | -1,917.614166 | -1,928.87607 | -1,767.86479 |
gdb_122292 | OCCCC12CC(C1)C2 | 4.56536 | 0.69553 | 0.67681 | 1.4407 | 87.07 | -0.2625 | 0.0804 | 0.3429 | 1,749.4119 | 0.206238 | -388.240233 | -388.230921 | -388.229977 | -388.275184 | 35.146 | -2,132.059719 | -2,146.658088 | -2,159.69898 | -1,977.994964 |
gdb_51586 | O=CCC1CN1CC#C | 2.68189 | 0.97491 | 0.82109 | 2.5676 | 79.04 | -0.2398 | -0.0238 | 0.216 | 1,409.8615 | 0.144497 | -401.880192 | -401.870576 | -401.869632 | -401.915859 | 34.122 | -1,758.21182 | -1,768.176035 | -1,778.251947 | -1,637.715659 |
gdb_98283 | CC(N1CC1)C(=O)CO | 2.64662 | 1.06915 | 0.89331 | 3.6259 | 76.15 | -0.2523 | -0.0251 | 0.2272 | 1,369.4401 | 0.16844 | -440.265643 | -440.255762 | -440.254818 | -440.301114 | 35.697 | -1,863.067318 | -1,874.641722 | -1,885.903626 | -1,728.82118 |
gdb_117207 | CCOC(=O)C1(CC1)O | 3.51084 | 0.97619 | 0.8248 | 2.0811 | 74.02 | -0.2469 | 0.0106 | 0.2574 | 1,440.1134 | 0.156533 | -460.18625 | -460.176297 | -460.175353 | -460.221954 | 35.63 | -1,825.518435 | -1,836.159105 | -1,846.828013 | -1,698.156071 |
gdb_127818 | Cn1c(=O)c(=O)onn1 | 2.57487 | 1.88864 | 1.097 | 4.2114 | 60.68 | -0.2965 | -0.0914 | 0.2051 | 990.6523 | 0.075516 | -505.908742 | -505.900869 | -505.899925 | -505.941897 | 27.257 | -1,206.252393 | -1,211.97653 | -1,218.494466 | -1,123.164554 |
gdb_125438 | Cc1nc(no1)CC#N | 4.08176 | 0.99108 | 0.86266 | 4.0762 | 67.76 | -0.2996 | -0.0375 | 0.2621 | 1,298.4693 | 0.100861 | -432.894383 | -432.88613 | -432.885186 | -432.928702 | 28.232 | -1,470.251077 | -1,477.515121 | -1,485.219049 | -1,375.034744 |
gdb_105651 | COC1(CNC1C)C#N | 2.07051 | 1.40083 | 1.25702 | 2.5191 | 76.67 | -0.2409 | 0.0177 | 0.2586 | 1,156.709 | 0.157977 | -419.184929 | -419.175288 | -419.174344 | -419.219329 | 34.764 | -1,800.490238 | -1,811.326691 | -1,821.995599 | -1,672.205436 |
gdb_62718 | CC1(O)C2C=CC(=O)C12 | 2.76097 | 1.44847 | 1.27088 | 4.4648 | 75.65 | -0.2333 | -0.0515 | 0.1818 | 1,044.0261 | 0.135197 | -421.842872 | -421.834816 | -421.833871 | -421.875026 | 31.525 | -1,747.064122 | -1,757.118699 | -1,766.600987 | -1,631.101086 |
gdb_133386 | c1(c(nc(=O)on1)F)N | 3.21654 | 1.4883 | 1.01884 | 6.1398 | 57.13 | -0.263 | -0.0977 | 0.1653 | 1,021.7071 | 0.064842 | -529.968647 | -529.961395 | -529.960451 | -530.000742 | 26.663 | -1,147.28349 | -1,152.508757 | -1,158.433697 | -1,070.303196 |
gdb_36823 | C(COCCC#N)C#N | 11.75217 | 0.45001 | 0.43815 | 2.2746 | 75.16 | -0.2953 | 0.0176 | 0.313 | 2,296.2914 | 0.134682 | -418.028828 | -418.01886 | -418.017916 | -418.065603 | 33.009 | -1,702.878076 | -1,711.732228 | -1,721.215144 | -1,589.454569 |
gdb_39066 | C1CC23OC2CC=CC13 | 2.6225 | 1.87565 | 1.2931 | 1.7506 | 80.33 | -0.243 | 0.023 | 0.266 | 1,013.4336 | 0.161359 | -385.878845 | -385.871696 | -385.870752 | -385.910198 | 29.284 | -1,905.970736 | -1,918.372197 | -1,929.041105 | -1,776.390128 |
gdb_8263 | CC#CC1CC(=N)O1 | 6.594 | 0.93076 | 0.91201 | 3.2421 | 73.05 | -0.2591 | 0.0163 | 0.2753 | 1,292.5852 | 0.117686 | -362.63783 | -362.629532 | -362.628588 | -362.672688 | 28.531 | -1,510.318154 | -1,518.443141 | -1,526.740692 | -1,411.812419 |
gdb_45786 | C1CC12C=CCC(=O)O2 | 2.90844 | 1.49317 | 1.07776 | 4.0207 | 77 | -0.2419 | 0.0045 | 0.2465 | 1,110.7549 | 0.136091 | -421.857244 | -421.84947 | -421.848526 | -421.890366 | 29.755 | -1,756.082681 | -1,766.314216 | -1,775.797132 | -1,640.727075 |
gdb_57499 | CC(C)(CC#CC#N)O | 4.26782 | 0.67604 | 0.66411 | 6.2142 | 86.76 | -0.2761 | -0.0368 | 0.2394 | 1,716.5879 | 0.14448 | -401.946817 | -401.936583 | -401.935639 | -401.982238 | 36.96 | -1,800.019607 | -1,809.596021 | -1,819.671934 | -1,679.369079 |
gdb_104844 | CC1COC1(CO)CO | 2.33515 | 1.31639 | 1.10643 | 3.7048 | 73.95 | -0.2442 | 0.0564 | 0.3005 | 1,216.6968 | 0.181712 | -461.337871 | -461.328139 | -461.327195 | -461.372716 | 36.086 | -1,920.319357 | -1,932.875812 | -1,944.730712 | -1,779.047001 |
gdb_4180 | ON=C1C2NC2C1O | 3.64958 | 1.8211 | 1.37468 | 2.7895 | 61.97 | -0.2372 | -0.0027 | 0.2345 | 869.6187 | 0.106974 | -415.752282 | -415.745125 | -415.74418 | -415.783651 | 27.104 | -1,296.85779 | -1,304.808957 | -1,312.512885 | -1,202.284026 |
gdb_133195 | CC1=NNC(=N)C=C1F | 3.09402 | 1.38659 | 0.96318 | 2.3151 | 74.9 | -0.2134 | -0.0525 | 0.1609 | 1,145.1613 | 0.112967 | -458.110646 | -458.102821 | -458.101877 | -458.142992 | 29.622 | -1,509.055606 | -1,517.476777 | -1,525.773701 | -1,406.00294 |
gdb_128353 | CNc1ccc(=O)on1 | 4.8017 | 1.06684 | 0.87839 | 6.564 | 73.06 | -0.2313 | -0.0737 | 0.1576 | 1,256.303 | 0.11262 | -453.948953 | -453.940833 | -453.939889 | -453.981821 | 29.753 | -1,516.422562 | -1,524.658617 | -1,532.955541 | -1,413.662315 |
gdb_59573 | CC(C)C1CC2CCC12 | 2.96131 | 1.13868 | 0.96253 | 0.1023 | 92.04 | -0.2586 | 0.0771 | 0.3357 | 1,374.6509 | 0.229372 | -352.339172 | -352.329676 | -352.328732 | -352.373604 | 36.953 | -2,330.478065 | -2,346.738705 | -2,360.965589 | -2,162.972695 |
gdb_56070 | C(C=O)N=CNC(=O)N | 5.26786 | 0.62615 | 0.58132 | 6.4963 | 72.83 | -0.2374 | -0.0185 | 0.2188 | 1,819.4015 | 0.122207 | -471.241312 | -471.231481 | -471.230536 | -471.277917 | 33.546 | -1,550.933674 | -1,558.983987 | -1,567.87328 | -1,443.524841 |
gdb_85127 | CN1CC(=O)C1(C)C=O | 2.00559 | 1.56118 | 1.4124 | 2.0687 | 74.11 | -0.2232 | -0.055 | 0.1682 | 1,069.1522 | 0.143663 | -439.082978 | -439.073256 | -439.072312 | -439.117454 | 34.46 | -1,748.786007 | -1,758.683079 | -1,768.758991 | -1,627.286459 |
gdb_125755 | Cc1cc(on1)CC=O | 4.89693 | 0.82691 | 0.77201 | 2.4064 | 73.76 | -0.2515 | -0.0397 | 0.2118 | 1,466.1699 | 0.122562 | -437.900488 | -437.891738 | -437.890794 | -437.935539 | 30.359 | -1,634.614509 | -1,643.344415 | -1,652.234335 | -1,526.846741 |
gdb_125174 | Cc1c2n(nc1N)CC2 | 3.04973 | 1.49861 | 1.03126 | 2.4668 | 81.65 | -0.1907 | 0.0363 | 0.227 | 1,153.3813 | 0.149517 | -398.119726 | -398.111219 | -398.110275 | -398.152991 | 31.5 | -1,747.64645 | -1,758.305946 | -1,768.381858 | -1,625.282823 |
gdb_40626 | C1CN1C1C2CC1CC2 | 3.75681 | 1.15133 | 1.11543 | 0.9634 | 86.64 | -0.2309 | 0.0946 | 0.3255 | 1,218.4956 | 0.197055 | -367.169827 | -367.162194 | -367.16125 | -367.202018 | 31.134 | -2,075.951002 | -2,090.714406 | -2,103.162302 | -1,926.78772 |
gdb_35418 | C#CC1OC2C=CCC12 | 2.69142 | 1.61307 | 1.33247 | 1.9972 | 77.6 | -0.2462 | 0.0067 | 0.2529 | 1,006.5555 | 0.13652 | -384.643785 | -384.636265 | -384.63532 | -384.676046 | 29.38 | -1,758.811091 | -1,769.20264 | -1,778.684928 | -1,643.171222 |
gdb_121611 | [NH3+]CCNC(=O)C([O-])=O | 3.44081 | 0.67969 | 0.59002 | 7.1444 | 69.83 | -0.189 | 0.0333 | 0.2223 | 1,800.9015 | 0.13355 | -492.295143 | -492.284419 | -492.283475 | -492.333592 | 35.256 | -1,596.64143 | -1,605.01993 | -1,614.502846 | -1,483.756326 |
gdb_129569 | NC(C#N)C1=NOC=N1 | 3.31858 | 1.21601 | 1.01821 | 2.5173 | 62.9 | -0.2799 | -0.047 | 0.2329 | 1,119.7039 | 0.090702 | -448.920136 | -448.912347 | -448.911402 | -448.953631 | 27.201 | -1,337.807145 | -1,344.473173 | -1,351.583477 | -1,248.451118 |
gdb_38010 | C1C2C3C4OC3C2C1=C4 | 3.48253 | 2.11911 | 1.79053 | 2.5712 | 76.55 | -0.206 | -0.0343 | 0.1717 | 803.8655 | 0.138323 | -384.564706 | -384.559111 | -384.558167 | -384.594174 | 25.111 | -1,709.188306 | -1,720.78781 | -1,730.270726 | -1,591.795805 |
gdb_18463 | COC1C2OC(=O)C12 | 4.09196 | 1.65743 | 1.54719 | 4.6717 | 57.98 | -0.2678 | -0.0005 | 0.2672 | 855.2092 | 0.106059 | -419.650916 | -419.643767 | -419.642822 | -419.682806 | 25.625 | -1,394.124823 | -1,402.081637 | -1,409.785565 | -1,300.238181 |
gdb_68665 | CC12OC(CC=C1)C2=O | 2.38171 | 1.87222 | 1.49639 | 2.1053 | 73.34 | -0.2354 | -0.0197 | 0.2157 | 958.576 | 0.135653 | -421.832801 | -421.825099 | -421.824154 | -421.864665 | 29.982 | -1,740.744479 | -1,751.021194 | -1,760.503482 | -1,624.599466 |
gdb_44475 | N=C1OC2C3CC1C2N3 | 3.83067 | 1.61863 | 1.4955 | 2.8993 | 72.23 | -0.2455 | 0.0254 | 0.2708 | 907.7478 | 0.1408 | -417.994478 | -417.988448 | -417.987503 | -418.024699 | 25.654 | -1,681.323142 | -1,692.648424 | -1,702.130713 | -1,563.786941 |
gdb_131831 | c1noc(=O)n1CCO | 3.00838 | 1.2848 | 0.96135 | 5.8809 | 62.65 | -0.25 | -0.0015 | 0.2485 | 1,164.2476 | 0.112939 | -491.094403 | -491.086219 | -491.085275 | -491.128197 | 28.999 | -1,471.017893 | -1,479.213161 | -1,487.510085 | -1,368.582696 |
gdb_96647 | CN=C(N)C1(CO1)C#C | 2.38738 | 1.39364 | 0.96206 | 1.8494 | 77.7 | -0.2356 | 0.0071 | 0.2427 | 1,233.0563 | 0.133082 | -417.947793 | -417.938218 | -417.937274 | -417.982155 | 35.269 | -1,652.027884 | -1,661.128647 | -1,670.611563 | -1,537.090198 |
gdb_114201 | CCC1CC2(CC2)C1C | 2.59263 | 1.13219 | 0.95152 | 0.2086 | 93.06 | -0.2573 | 0.0859 | 0.3432 | 1,411.2348 | 0.228645 | -352.341508 | -352.331629 | -352.330685 | -352.375988 | 38.378 | -2,331.943926 | -2,347.96423 | -2,362.191115 | -2,164.468676 |
gdb_35321 | N#CC1CC2(CN2)C=C1 | 4.42523 | 1.01532 | 0.91565 | 3.8916 | 79.59 | -0.2479 | -0.0074 | 0.2405 | 1,261.3795 | 0.137696 | -380.868117 | -380.86033 | -380.859386 | -380.90082 | 29.748 | -1,738.70633 | -1,748.929706 | -1,758.412622 | -1,622.98363 |
gdb_106747 | CCC12CC1(O)CC2=O | 2.20759 | 1.50744 | 1.06497 | 3.8346 | 77.31 | -0.2336 | -0.0058 | 0.2278 | 1,186.6063 | 0.15693 | -423.020437 | -423.010934 | -423.00999 | -423.055191 | 34.692 | -1,858.145138 | -1,869.068814 | -1,879.737722 | -1,730.442664 |
gdb_30808 | CCc1c(cc(o1)C)C | 2.1711 | 1.35923 | 0.8902 | 0.3547 | 88.41 | -0.197 | 0.0303 | 0.2273 | 1,388.0827 | 0.181249 | -387.14746 | -387.137447 | -387.136503 | -387.182672 | 36.161 | -2,074.186446 | -2,086.567826 | -2,098.422726 | -1,933.656433 |
gdb_111819 | CCN1C2CCC2C1=O | 2.2713 | 1.57019 | 1.116 | 3.6767 | 80.27 | -0.2349 | 0.0341 | 0.269 | 1,168.187 | 0.171747 | -403.16147 | -403.152769 | -403.151825 | -403.195519 | 32.25 | -1,934.373676 | -1,946.689168 | -1,957.951072 | -1,799.491244 |
gdb_83714 | CN1C2CCC2NC1=O | 2.83852 | 1.59226 | 1.15271 | 3.813 | 76.04 | -0.2226 | 0.0684 | 0.291 | 1,088.4028 | 0.161501 | -419.250002 | -419.241715 | -419.24077 | -419.283167 | 31.111 | -1,841.324132 | -1,853.010232 | -1,863.678512 | -1,712.264356 |
gdb_64990 | CC1(CO1)C(=O)NC=N | 3.38006 | 1.08764 | 0.90504 | 3.6814 | 72.71 | -0.2425 | -0.0212 | 0.2213 | 1,292.7885 | 0.134656 | -455.154448 | -455.145198 | -455.144253 | -455.189009 | 32.889 | -1,645.029904 | -1,654.33398 | -1,663.816268 | -1,529.961068 |
gdb_132666 | c1cc(c(cc1O)O)F | 3.18477 | 1.30951 | 0.92796 | 0.675 | 68.15 | -0.2116 | -0.0018 | 0.2098 | 1,139.1226 | 0.101008 | -481.855155 | -481.84775 | -481.846805 | -481.886749 | 29.216 | -1,521.878752 | -1,529.675552 | -1,537.378852 | -1,425.451954 |
gdb_1064 | CCc1cocn1 | 7.33744 | 1.92844 | 1.55638 | 1.3152 | 57.91 | -0.2387 | 0.0086 | 0.2473 | 771.9223 | 0.114746 | -324.614459 | -324.608044 | -324.6071 | -324.645273 | 22.939 | -1,399.500692 | -1,407.918098 | -1,415.623281 | -1,307.584429 |
gdb_94121 | OC1CCN(CC=O)C1 | 4.42053 | 0.80184 | 0.74882 | 3.6105 | 76.66 | -0.2215 | -0.0224 | 0.1991 | 1,523.6769 | 0.1701 | -440.28406 | -440.27474 | -440.273796 | -440.319629 | 33.586 | -1,874.624152 | -1,886.550588 | -1,897.812492 | -1,740.43951 |
gdb_56427 | CC(C#C)C(=O)C(C)=O | 2.98922 | 1.06016 | 0.901 | 0.6992 | 75.45 | -0.2423 | -0.0892 | 0.1531 | 1,329.5786 | 0.130876 | -421.824538 | -421.8141 | -421.813156 | -421.860984 | 36.106 | -1,735.559372 | -1,744.119222 | -1,753.602138 | -1,622.289605 |
gdb_76338 | CC1C(O)C(C)C1(C)C | 1.98756 | 1.39705 | 1.25048 | 1.4771 | 87.39 | -0.2483 | 0.0575 | 0.3058 | 1,241.8677 | 0.226801 | -389.491082 | -389.480309 | -389.479365 | -389.52556 | 41.723 | -2,289.127104 | -2,304.585788 | -2,318.812672 | -2,121.394576 |
gdb_10649 | OCC1(CC1O)C#N | 3.08386 | 1.67179 | 1.31762 | 4.1159 | 62.39 | -0.2556 | 0.0179 | 0.2735 | 932.4536 | 0.118384 | -399.786804 | -399.778789 | -399.777845 | -399.819037 | 29.599 | -1,467.124827 | -1,475.426771 | -1,483.724323 | -1,366.715857 |
gdb_41436 | C1CC23CCC4C2CC134 | 2.69336 | 2.09046 | 1.62932 | 0.2548 | 86.33 | -0.2205 | 0.0851 | 0.3056 | 930.3331 | 0.185639 | -349.859213 | -349.852594 | -349.85165 | -349.889578 | 29.27 | -2,029.984712 | -2,044.496486 | -2,056.351386 | -1,886.669187 |
gdb_98869 | CNC(=O)N1CCC=C1 | 4.17214 | 1.02858 | 0.84269 | 3.0903 | 81.96 | -0.1989 | 0.0148 | 0.2137 | 1,377.1497 | 0.160338 | -419.254477 | -419.245129 | -419.244184 | -419.289532 | 33.016 | -1,844.132234 | -1,855.152547 | -1,865.820828 | -1,716.25845 |
gdb_130384 | C(=Nc1c(non1)N)N | 3.5214 | 1.09896 | 0.84274 | 6.3394 | 71.61 | -0.2183 | -0.0302 | 0.188 | 1,275.2463 | 0.101615 | -466.154882 | -466.146444 | -466.145499 | -466.188261 | 30.468 | -1,336.165581 | -1,343.312281 | -1,351.015582 | -1,239.743176 |
gdb_56971 | OC(C#N)C1CN1C=O | 3.05377 | 0.98259 | 0.77332 | 3.1729 | 67.99 | -0.2714 | -0.0194 | 0.252 | 1,377.4756 | 0.110805 | -453.933804 | -453.92468 | -453.923736 | -453.968688 | 31.388 | -1,506.916428 | -1,514.522464 | -1,522.819388 | -1,405.42124 |
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