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_109137 | OCC1=CCC(=N)OC1 | 4.14391 | 0.97805 | 0.8295 | 4.4239 | 76.35 | -0.2446 | 0.0119 | 0.2565 | 1,362.2262 | 0.147714 | -439.094211 | -439.085301 | -439.084357 | -439.128641 | 32.203 | -1,755.834815 | -1,766.241425 | -1,776.317337 | -1,634.306402 |
gdb_93620 | OC1CNC(C#N)C1=O | 2.7206 | 1.3642 | 1.06421 | 4.9723 | 65.36 | -0.2615 | -0.061 | 0.2004 | 1,105.4684 | 0.112848 | -453.956744 | -453.948474 | -453.947529 | -453.990211 | 30.114 | -1,521.311484 | -1,529.453414 | -1,537.74971 | -1,418.927116 |
gdb_45660 | O=C1CC=C2CC3C2C13 | 3.06594 | 1.75446 | 1.40157 | 2.6597 | 79.11 | -0.2248 | -0.0272 | 0.1976 | 940.8493 | 0.137581 | -384.645687 | -384.639 | -384.638056 | -384.676622 | 27.594 | -1,760.004613 | -1,770.918877 | -1,780.401793 | -1,643.532667 |
gdb_85541 | CN1CC(=N)OC2CC12 | 2.4494 | 1.69521 | 1.09052 | 3.2105 | 78.19 | -0.219 | 0.0303 | 0.2494 | 1,123.106 | 0.160255 | -419.188579 | -419.180458 | -419.179514 | -419.221225 | 31.431 | -1,802.780646 | -1,814.570913 | -1,825.239821 | -1,673.395193 |
gdb_115018 | OCC1CC=CC11CN1 | 2.39984 | 1.43484 | 1.04081 | 2.2205 | 80.63 | -0.2264 | 0.0219 | 0.2483 | 1,193.3431 | 0.171865 | -403.123877 | -403.115238 | -403.114294 | -403.157363 | 33.126 | -1,910.78373 | -1,923.138127 | -1,934.400031 | -1,775.548011 |
gdb_59840 | CC(O)CC#CCC#C | 4.91954 | 0.53918 | 0.50994 | 1.6272 | 86.69 | -0.245 | 0.0413 | 0.2864 | 2,157.089 | 0.155135 | -385.826731 | -385.815794 | -385.81485 | -385.865266 | 38.362 | -1,873.268732 | -1,883.293188 | -1,893.962097 | -1,748.194893 |
gdb_56138 | CC(=O)CCC(C)(C)C | 3.0561 | 0.74402 | 0.69823 | 2.5289 | 89.72 | -0.2413 | -0.0066 | 0.2347 | 1,791.9408 | 0.224426 | -389.53112 | -389.519239 | -389.518295 | -389.569796 | 42.773 | -2,314.251309 | -2,329.014714 | -2,343.241598 | -2,149.153064 |
gdb_16701 | CC1CC2CC1C2O | 3.37269 | 1.79988 | 1.56977 | 1.5452 | 73.76 | -0.243 | 0.074 | 0.317 | 918.395 | 0.178699 | -348.99256 | -348.985056 | -348.984112 | -349.02375 | 30.192 | -1,880.833353 | -1,893.899973 | -1,905.162505 | -1,746.906617 |
gdb_21961 | c1cn(nn1)CCO | 6.81307 | 1.10198 | 1.02554 | 3.0896 | 62.87 | -0.2587 | -0.0019 | 0.2567 | 1,108.807 | 0.12033 | -395.969262 | -395.961759 | -395.960815 | -396.002219 | 26.239 | -1,420.743754 | -1,429.366356 | -1,437.663907 | -1,320.428911 |
gdb_42056 | C1CC=CC#CCC=C1 | 2.64499 | 1.55792 | 1.04299 | 0.875 | 89.69 | -0.2167 | -0.0161 | 0.2006 | 1,151.6075 | 0.161247 | -348.724871 | -348.716763 | -348.715819 | -348.757306 | 31.769 | -1,946.026518 | -1,957.826825 | -1,968.495733 | -1,817.380898 |
gdb_77490 | CC1C2(C)NC1(C)C2=O | 1.92869 | 1.90275 | 1.17997 | 1.973 | 80.87 | -0.2341 | 0.0107 | 0.2449 | 1,133.802 | 0.168948 | -403.118418 | -403.108834 | -403.10789 | -403.15218 | 35.658 | -1,907.358159 | -1,919.11956 | -1,930.381464 | -1,772.295632 |
gdb_120278 | COCC1C2OC2C1O | 3.14995 | 1.03604 | 0.90625 | 0.9004 | 71.64 | -0.254 | 0.0722 | 0.3262 | 1,342.7176 | 0.157808 | -460.101958 | -460.092912 | -460.091967 | -460.136523 | 32.849 | -1,772.624446 | -1,783.834267 | -1,794.502548 | -1,644.547349 |
gdb_58753 | CC(C)C12CC(O1)C2C | 2.4147 | 1.36409 | 1.17229 | 1.6848 | 85.62 | -0.2314 | 0.0822 | 0.3136 | 1,224.8929 | 0.203869 | -388.240709 | -388.231035 | -388.230091 | -388.274901 | 37.178 | -2,132.358413 | -2,146.729624 | -2,159.770516 | -1,977.817379 |
gdb_49893 | O=CC1CC(=O)OC=N1 | 3.18721 | 1.26638 | 0.94512 | 2.0471 | 63.75 | -0.2696 | -0.0474 | 0.2222 | 1,144.5471 | 0.100397 | -473.872444 | -473.864757 | -473.863813 | -473.90556 | 27.407 | -1,480.683414 | -1,488.302628 | -1,496.006556 | -1,384.816354 |
gdb_109731 | CC1C(CO)C1C(N)=O | 1.9365 | 1.53953 | 1.02991 | 4.1046 | 75.65 | -0.2316 | 0.0342 | 0.2658 | 1,218.7322 | 0.170604 | -440.303153 | -440.293365 | -440.292421 | -440.337906 | 36.381 | -1,886.605181 | -1,898.237943 | -1,909.499847 | -1,751.908492 |
gdb_71590 | OC12CC3C1OC=NC23 | 2.84204 | 1.82895 | 1.70206 | 1.8164 | 67.6 | -0.243 | 0.0119 | 0.255 | 867.025 | 0.126574 | -437.849997 | -437.843366 | -437.842422 | -437.880686 | 26.961 | -1,602.930952 | -1,612.990549 | -1,621.880469 | -1,492.42599 |
gdb_80276 | CC12CC(=O)OC1C2O | 2.59492 | 1.53539 | 1.28742 | 4.1035 | 67.76 | -0.2614 | 0.0133 | 0.2747 | 1,037.0542 | 0.135209 | -458.990741 | -458.982483 | -458.981539 | -459.023374 | 31.331 | -1,703.177398 | -1,713.10459 | -1,722.587506 | -1,587.258915 |
gdb_58911 | CC(O)C12CC3C(C1)N23 | 3.16663 | 1.37878 | 1.23655 | 1.748 | 77.45 | -0.2438 | 0.0588 | 0.3025 | 1,093.0272 | 0.171287 | -403.091336 | -403.083023 | -403.082079 | -403.124193 | 32.595 | -1,890.36396 | -1,902.922925 | -1,914.184829 | -1,754.733537 |
gdb_108961 | OCC1=NC2C(O)C2N1 | 3.35264 | 1.214 | 1.16243 | 2.7041 | 68.39 | -0.2232 | 0.0135 | 0.2367 | 1,111.7847 | 0.136334 | -455.126405 | -455.117879 | -455.116935 | -455.159796 | 31.614 | -1,627.432669 | -1,637.191061 | -1,646.673977 | -1,511.629648 |
gdb_46450 | O=C1COC2(CC12)C#C | 3.65662 | 1.21678 | 1.1171 | 1.9958 | 73.38 | -0.2408 | -0.0327 | 0.2081 | 1,094.8764 | 0.110869 | -420.590763 | -420.582914 | -420.58197 | -420.623287 | 29.864 | -1,589.206076 | -1,597.613441 | -1,605.910365 | -1,486.84618 |
gdb_36882 | C(C1CO1)C1C2CC1O2 | 4.39177 | 0.94822 | 0.91888 | 3.0571 | 75.43 | -0.2337 | 0.091 | 0.3246 | 1,321.6405 | 0.159046 | -422.923308 | -422.915412 | -422.914468 | -422.95682 | 30.066 | -1,797.195816 | -1,809.1279 | -1,819.796808 | -1,668.713976 |
gdb_118842 | CCCC1(C)CC1OC | 2.13261 | 0.98722 | 0.81895 | 1.0799 | 90.13 | -0.2322 | 0.0853 | 0.3175 | 1,602.0204 | 0.226291 | -389.477235 | -389.466019 | -389.465075 | -389.513728 | 40.837 | -2,280.437987 | -2,295.618685 | -2,309.845569 | -2,113.969889 |
gdb_124709 | CC(CO)N1N=NN=N1 | 4.0168 | 0.98997 | 0.95805 | 4.8613 | 66.06 | -0.2981 | -0.0429 | 0.2552 | 1,246.9723 | 0.123763 | -467.329347 | -467.320642 | -467.319697 | -467.363922 | 30.034 | -1,445.301319 | -1,454.05758 | -1,462.946872 | -1,336.258453 |
gdb_36983 | C1CN1CCC2COC2 | 5.00975 | 0.64934 | 0.63627 | 1.6585 | 82.97 | -0.2354 | 0.0779 | 0.3133 | 1,816.9993 | 0.194356 | -404.289099 | -404.279757 | -404.278812 | -404.325009 | 33.577 | -2,014.119402 | -2,027.809766 | -2,040.257035 | -1,867.033803 |
gdb_15946 | OCC12CCC1CO2 | 3.53042 | 1.82043 | 1.48891 | 2.4422 | 67.01 | -0.2439 | 0.0605 | 0.3045 | 899.8791 | 0.154274 | -384.902202 | -384.894619 | -384.893675 | -384.934355 | 28.613 | -1,687.799662 | -1,699.038976 | -1,709.115515 | -1,567.592156 |
gdb_91069 | CC1CC2C3OC3C2O1 | 2.90158 | 1.57454 | 1.54438 | 2.1958 | 73.49 | -0.236 | 0.0749 | 0.3109 | 977.3682 | 0.160248 | -422.991272 | -422.983786 | -422.982842 | -423.023378 | 29.633 | -1,839.843838 | -1,852.0332 | -1,862.702108 | -1,710.47972 |
gdb_130410 | [NH3+]CC1=CC(=O)C=N[N-]1 | 3.78775 | 1.12505 | 0.88609 | 6.7892 | 76 | -0.2175 | -0.0301 | 0.1874 | 1,255.3873 | 0.127443 | -434.090173 | -434.082321 | -434.081377 | -434.122828 | 29.522 | -1,592.768444 | -1,602.061225 | -1,610.951145 | -1,483.136974 |
gdb_16970 | OC1CC2COC1C2 | 3.24355 | 2.24328 | 2.01687 | 2.436 | 65.73 | -0.2441 | 0.0783 | 0.3224 | 770.1778 | 0.157351 | -384.95165 | -384.945351 | -384.944407 | -384.981798 | 26.161 | -1,718.828727 | -1,730.873762 | -1,740.950302 | -1,597.363065 |
gdb_15857 | CC1CC(=O)N1C=N | 2.77958 | 1.98634 | 1.24498 | 5.4083 | 69.68 | -0.2485 | -0.0196 | 0.2289 | 967.7615 | 0.130303 | -379.948588 | -379.940587 | -379.939643 | -379.981232 | 28.606 | -1,556.374805 | -1,565.574087 | -1,574.464634 | -1,449.486177 |
gdb_120034 | CCOC1C(C)CC1O | 2.13704 | 1.24016 | 0.89473 | 1.3562 | 82.57 | -0.2382 | 0.0704 | 0.3086 | 1,415.3898 | 0.204085 | -425.41447 | -425.404113 | -425.403168 | -425.450232 | 38.116 | -2,104.719152 | -2,118.661147 | -2,131.701411 | -1,950.907283 |
gdb_123968 | c1c2c(on1)CN=CN2 | 3.85163 | 1.62211 | 1.15144 | 3.5888 | 68.57 | -0.2136 | -0.0169 | 0.1967 | 969.0418 | 0.104493 | -432.864631 | -432.858081 | -432.857137 | -432.895732 | 25.155 | -1,451.581429 | -1,459.914121 | -1,467.618049 | -1,354.345772 |
gdb_118644 | CCCC(CCO)C#N | 2.80202 | 0.71113 | 0.59218 | 2.9681 | 83.43 | -0.2739 | 0.0326 | 0.3065 | 1,915.5585 | 0.192484 | -404.36989 | -404.358721 | -404.357777 | -404.407182 | 38.752 | -2,064.816482 | -2,077.360387 | -2,089.808283 | -1,918.5981 |
gdb_118010 | CCOC(C)C(N)C#N | 1.92176 | 1.1566 | 0.87951 | 3.1327 | 79.88 | -0.2621 | 0.0339 | 0.296 | 1,442.3245 | 0.180771 | -420.414133 | -420.403168 | -420.402224 | -420.451033 | 38.534 | -1,943.975191 | -1,955.757928 | -1,967.612828 | -1,803.8882 |
gdb_97921 | OCC#CCC(O)CO | 4.25221 | 0.55527 | 0.52075 | 2.5866 | 77.3 | -0.255 | 0.0257 | 0.2807 | 2,086.6264 | 0.156528 | -460.11623 | -460.10533 | -460.104386 | -460.154567 | 37.616 | -1,781.580255 | -1,791.626674 | -1,802.295582 | -1,655.870122 |
gdb_112355 | NC1=CC(=O)O[C-]1C[NH3+] | 3.62841 | 0.82802 | 0.68891 | 9.115 | 80.47 | -0.2186 | -0.0395 | 0.1791 | 1,600.7185 | 0.132933 | -455.196384 | -455.18566 | -455.184715 | -455.233768 | 37.37 | -1,671.345121 | -1,679.724249 | -1,689.206537 | -1,558.047744 |
gdb_66032 | CC1(OCC1C#C)C#N | 2.62948 | 1.25916 | 1.13411 | 4.0627 | 75.4 | -0.2805 | -0.0055 | 0.275 | 1,136.6241 | 0.121846 | -400.70763 | -400.698555 | -400.697611 | -400.741913 | 32.807 | -1,650.270231 | -1,658.796824 | -1,667.686744 | -1,542.27656 |
gdb_97745 | OCC#CC1C2CC1C2 | 5.20158 | 0.70341 | 0.68003 | 1.2185 | 87.23 | -0.2404 | 0.0289 | 0.2693 | 1,697.6955 | 0.159329 | -385.798178 | -385.789375 | -385.788431 | -385.83416 | 32.156 | -1,855.351468 | -1,866.715028 | -1,877.383936 | -1,728.675598 |
gdb_38027 | C1C2N=C3OCC=C3C12 | 4.04639 | 1.58633 | 1.24826 | 3.6688 | 77.97 | -0.2271 | -0.0271 | 0.2 | 977.0089 | 0.127586 | -400.754009 | -400.747717 | -400.746772 | -400.784494 | 25.814 | -1,679.373471 | -1,689.646421 | -1,698.535714 | -1,568.996521 |
gdb_110638 | CCC1N2C3CC3C12C | 2.42684 | 1.3916 | 1.06453 | 1.5155 | 86.28 | -0.2092 | 0.071 | 0.2802 | 1,256.2819 | 0.193503 | -367.124416 | -367.11537 | -367.114426 | -367.157919 | 35.374 | -2,047.45519 | -2,061.331924 | -2,073.779821 | -1,899.1152 |
gdb_69005 | OC12CC1(CC2)C1CO1 | 2.9141 | 1.26598 | 1.1461 | 2.7657 | 76.46 | -0.241 | 0.0761 | 0.317 | 1,153.4066 | 0.15843 | -422.968957 | -422.960491 | -422.959547 | -423.002099 | 32.491 | -1,825.840974 | -1,837.415378 | -1,848.084286 | -1,697.126956 |
gdb_64992 | CC1(CO1)C(=O)OC=N | 3.7301 | 1.01748 | 0.84902 | 1.4769 | 69.18 | -0.2773 | -0.0386 | 0.2387 | 1,326.461 | 0.121612 | -475.030077 | -475.020936 | -475.019992 | -475.065045 | 31.976 | -1,579.25692 | -1,587.740842 | -1,596.630762 | -1,471.181045 |
gdb_10232 | COC(CO)CCO | 2.73771 | 1.16772 | 0.91252 | 2.1473 | 67.73 | -0.2487 | 0.0692 | 0.3179 | 1,305.0978 | 0.174844 | -423.254516 | -423.244375 | -423.243431 | -423.290238 | 35.126 | -1,771.861395 | -1,783.272019 | -1,794.53455 | -1,640.266483 |
gdb_90346 | CC1CC2=CCCCC12 | 2.82511 | 1.376 | 1.11668 | 0.3134 | 92.24 | -0.2244 | 0.031 | 0.2553 | 1,211.3718 | 0.208307 | -351.16679 | -351.158508 | -351.157563 | -351.199218 | 33.673 | -2,222.649428 | -2,237.894759 | -2,250.935024 | -2,067.257492 |
gdb_111327 | CCC1C2NC2C11CO1 | 2.4656 | 1.40805 | 1.06045 | 1.558 | 78.99 | -0.2342 | 0.0692 | 0.3034 | 1,206.7361 | 0.170402 | -403.078087 | -403.069492 | -403.068547 | -403.111447 | 32.898 | -1,882.050093 | -1,894.432101 | -1,905.693377 | -1,746.735307 |
gdb_86346 | OC1CC(O)C1C1CO1 | 2.69344 | 1.22789 | 1.06461 | 2.2839 | 71.75 | -0.2472 | 0.0572 | 0.3044 | 1,199.1331 | 0.158657 | -460.114162 | -460.105447 | -460.104503 | -460.147892 | 33.082 | -1,780.282566 | -1,791.700092 | -1,802.369 | -1,651.681499 |
gdb_47205 | C1CC12C=CCNC2=O | 2.64694 | 1.72376 | 1.14431 | 3.2996 | 80.27 | -0.2329 | 0.0147 | 0.2476 | 1,070.8554 | 0.149977 | -401.989072 | -401.981298 | -401.980354 | -402.021503 | 30.305 | -1,826.534999 | -1,837.655086 | -1,847.730998 | -1,704.00822 |
gdb_89562 | CC1CC2(CN(C)C2)O1 | 4.97102 | 0.88738 | 0.87402 | 0.9111 | 83.99 | -0.2136 | 0.0787 | 0.2923 | 1,459.6987 | 0.193149 | -404.314514 | -404.305277 | -404.304333 | -404.348758 | 34.952 | -2,030.067544 | -2,043.823796 | -2,056.271692 | -1,881.936514 |
gdb_50947 | N=COC(CC#N)C#C | 1.78336 | 1.30724 | 0.786 | 5.2636 | 74.4 | -0.2812 | -0.0027 | 0.2786 | 1,378.6298 | 0.109885 | -416.773843 | -416.764268 | -416.763323 | -416.809746 | 32.714 | -1,543.215313 | -1,550.538971 | -1,558.835267 | -1,442.615581 |
gdb_39616 | C1CC#CCC=CC=C1 | 2.40639 | 1.6388 | 1.08111 | 0.7491 | 89.41 | -0.2286 | 0.0024 | 0.2311 | 1,143.9031 | 0.160667 | -348.721526 | -348.713294 | -348.71235 | -348.754049 | 32.009 | -1,943.927501 | -1,955.649996 | -1,966.318904 | -1,815.337101 |
gdb_44153 | O=C1OC2C(C3CN3)C12 | 3.27631 | 1.35861 | 1.20478 | 5.0588 | 68.49 | -0.2475 | -0.0089 | 0.2386 | 1,049.1939 | 0.12513 | -437.841884 | -437.834537 | -437.833593 | -437.874208 | 27.948 | -1,597.839972 | -1,607.450272 | -1,616.340192 | -1,488.360987 |
gdb_105608 | OCC1(CCC1=O)C=O | 2.2239 | 1.39014 | 1.32673 | 4.6204 | 70.63 | -0.2504 | -0.0575 | 0.193 | 1,081.9172 | 0.13344 | -458.972078 | -458.963 | -458.962056 | -459.006539 | 32.446 | -1,691.466197 | -1,700.878832 | -1,710.361748 | -1,576.694801 |
gdb_87030 | CN1CC1(C#C)C(N)=O | 2.15487 | 1.61021 | 1.07829 | 3.5967 | 76.05 | -0.2354 | 0.0142 | 0.2495 | 1,141.1858 | 0.13368 | -417.975467 | -417.965985 | -417.965041 | -418.009517 | 35.212 | -1,669.393568 | -1,678.55269 | -1,688.035606 | -1,554.260099 |
gdb_127896 | CN=C1N=NOC=C1C | 2.45424 | 1.60232 | 0.98108 | 1.7423 | 81.46 | -0.2328 | -0.0757 | 0.1571 | 1,166.6746 | 0.121571 | -434.022724 | -434.013804 | -434.01286 | -434.056555 | 31.902 | -1,550.44359 | -1,559.066191 | -1,567.956111 | -1,441.55007 |
gdb_29004 | Cc1ccncc1C=O | 2.48949 | 1.59592 | 0.97838 | 4.2635 | 80.59 | -0.2501 | -0.0731 | 0.1771 | 1,148.0823 | 0.125526 | -400.824314 | -400.81643 | -400.815486 | -400.856956 | 28.907 | -1,723.490492 | -1,732.764447 | -1,741.654367 | -1,614.467078 |
gdb_106509 | OCC12CC(C1)CC=C2 | 3.14488 | 1.36059 | 1.17602 | 1.3179 | 83.26 | -0.2277 | 0.027 | 0.2546 | 1,132.0887 | 0.184374 | -387.083691 | -387.075645 | -387.074701 | -387.115899 | 32.604 | -2,034.170825 | -2,047.786515 | -2,059.641415 | -1,891.755775 |
gdb_116435 | OCC1OCCOC1=O | 2.46684 | 1.45481 | 0.97378 | 4.4705 | 65.12 | -0.2615 | -0.0009 | 0.2605 | 1,173.0859 | 0.136326 | -496.120978 | -496.112596 | -496.111652 | -496.154608 | 30.612 | -1,648.226435 | -1,658.075188 | -1,667.558104 | -1,532.677555 |
gdb_23862 | CC(C)CC(F)(F)F | 3.38703 | 1.25475 | 1.13104 | 2.0521 | 57.35 | -0.3335 | 0.0783 | 0.4117 | 1,094.7261 | 0.137297 | -495.392111 | -495.383329 | -495.382385 | -495.426141 | 31.617 | -1,568.524006 | -1,578.121757 | -1,587.6053 | -1,456.185463 |
gdb_81782 | CC1N2CC2(C)C1(C)O | 2.09045 | 1.71814 | 1.29056 | 2.4425 | 81.7 | -0.2199 | 0.0656 | 0.2855 | 1,124.9351 | 0.191579 | -404.314629 | -404.304664 | -404.303719 | -404.348304 | 38.454 | -2,030.139707 | -2,043.439133 | -2,055.886401 | -1,881.651625 |
gdb_40584 | C1OC1C1C2CC3C2N13 | 3.69489 | 1.45179 | 1.39366 | 1.7221 | 74.05 | -0.2392 | 0.0855 | 0.3246 | 985.6895 | 0.14907 | -401.848467 | -401.841491 | -401.840546 | -401.880093 | 27.72 | -1,738.304096 | -1,749.924936 | -1,760.00022 | -1,615.272172 |
gdb_41026 | C1CC23C1CC21CN3C1 | 3.19547 | 1.79656 | 1.49053 | 1.8992 | 83.84 | -0.2056 | 0.059 | 0.2647 | 953.7271 | 0.172768 | -365.848407 | -365.841593 | -365.840649 | -365.879078 | 29.333 | -1,874.599679 | -1,888.099907 | -1,899.361811 | -1,737.853545 |
gdb_101364 | CCC(C)C1CC2OC12 | 3.18358 | 0.9936 | 0.87432 | 1.7316 | 85.19 | -0.2492 | 0.0774 | 0.3266 | 1,442.9564 | 0.204555 | -388.25918 | -388.249535 | -388.248591 | -388.293932 | 36.355 | -2,143.949132 | -2,158.338541 | -2,171.379433 | -1,989.759503 |
gdb_12168 | OC1C(NC1=O)C#C | 3.89777 | 1.49728 | 1.18713 | 2.293 | 61.43 | -0.2544 | 0.0126 | 0.267 | 960.0679 | 0.093539 | -398.571677 | -398.563615 | -398.56267 | -398.604505 | 28.447 | -1,332.473318 | -1,338.968664 | -1,346.079596 | -1,245.808678 |
gdb_26658 | Cc1c([nH]c(c1N)O)C | 2.29018 | 1.53335 | 0.9336 | 0.7278 | 80.49 | -0.1659 | 0.0662 | 0.2321 | 1,254.1057 | 0.158857 | -419.247805 | -419.237702 | -419.236758 | -419.282563 | 36.765 | -1,839.945494 | -1,850.492038 | -1,861.160946 | -1,711.88534 |
gdb_105293 | OCC1(NC1C=O)C#C | 2.35295 | 1.14641 | 0.9135 | 2.3439 | 74.4 | -0.2544 | -0.0455 | 0.2089 | 1,282.9145 | 0.121354 | -437.820256 | -437.810836 | -437.809892 | -437.855107 | 33.691 | -1,584.268207 | -1,592.577681 | -1,601.467601 | -1,476.374937 |
gdb_131916 | c1cnccc1N(=O)=O | 4.14826 | 1.28042 | 0.97842 | 1.8921 | 69.37 | -0.2818 | -0.1042 | 0.1776 | 1,091.1887 | 0.091284 | -452.721537 | -452.714871 | -452.713927 | -452.753359 | 24.627 | -1,374.059595 | -1,381.430943 | -1,388.541875 | -1,284.013936 |
gdb_38682 | C1C2C3OC(CN12)C=C3 | 3.03907 | 1.96258 | 1.65423 | 0.8704 | 74.2 | -0.2142 | 0.0064 | 0.2206 | 874.585 | 0.151126 | -401.91679 | -401.910456 | -401.909512 | -401.947074 | 26.997 | -1,781.177394 | -1,793.201094 | -1,803.277006 | -1,657.303352 |
gdb_15258 | CC1C(CO)C1CO | 3.34718 | 1.19042 | 1.04408 | 1.9483 | 70.94 | -0.2622 | 0.0543 | 0.3164 | 1,189.5189 | 0.175857 | -386.112831 | -386.103178 | -386.102234 | -386.14745 | 34.578 | -1,819.628635 | -1,831.346111 | -1,842.608642 | -1,687.597604 |
gdb_46867 | O=C1COC2CC2C1=O | 2.54483 | 1.79985 | 1.15883 | 4.2681 | 66.79 | -0.2403 | -0.0879 | 0.1524 | 1,007.6067 | 0.112377 | -457.763801 | -457.756334 | -457.75539 | -457.796419 | 27.996 | -1,561.113125 | -1,569.759572 | -1,578.056496 | -1,458.556192 |
gdb_133798 | CCCC(O)C(F)(F)F | 2.95651 | 0.8572 | 0.77653 | 1.8425 | 61.31 | -0.2889 | 0.0699 | 0.3588 | 1,498.1906 | 0.142131 | -570.60397 | -570.594014 | -570.59307 | -570.639694 | 35.336 | -1,660.943532 | -1,670.693139 | -1,680.769051 | -1,540.284846 |
gdb_109894 | CN1C(CO)C2OCC12 | 2.38807 | 1.51412 | 1.11959 | 2.7895 | 75.23 | -0.2239 | 0.0627 | 0.2866 | 1,147.7109 | 0.171058 | -440.222395 | -440.213718 | -440.212774 | -440.25591 | 32.701 | -1,835.928809 | -1,848.258734 | -1,859.520638 | -1,700.455264 |
gdb_115100 | CCC1CC=CCC1C | 2.47566 | 1.2073 | 0.9781 | 0.2464 | 93.51 | -0.2344 | 0.0336 | 0.268 | 1,373.1772 | 0.230017 | -352.385062 | -352.375352 | -352.374407 | -352.41927 | 37.678 | -2,359.274453 | -2,375.400807 | -2,389.627063 | -2,191.628521 |
gdb_96250 | CC1CCC=CCOC1 | 2.23075 | 1.47015 | 1.01823 | 1.3116 | 86.9 | -0.2361 | 0.0096 | 0.2457 | 1,264.4659 | 0.207599 | -388.28871 | -388.279874 | -388.27893 | -388.321721 | 35.053 | -2,162.479473 | -2,177.376536 | -2,190.417428 | -2,007.197351 |
gdb_60008 | CC(C)OC(C)CC#C | 1.96261 | 1.14471 | 0.82058 | 1.3195 | 87.89 | -0.2456 | 0.0571 | 0.3027 | 1,515.1196 | 0.20109 | -388.264391 | -388.252971 | -388.252027 | -388.301547 | 41.456 | -2,147.219081 | -2,160.494662 | -2,173.535554 | -1,994.537984 |
gdb_108750 | OCC1=CC(=O)NC1=N | 2.5616 | 1.34564 | 0.88704 | 2.8013 | 72.65 | -0.2616 | -0.0726 | 0.189 | 1,221.1919 | 0.113167 | -453.996687 | -453.9883 | -453.987356 | -454.03008 | 30.389 | -1,546.376076 | -1,554.444587 | -1,562.741511 | -1,443.945272 |
gdb_93993 | NC1CCN(C=O)C1=O | 2.97852 | 1.33533 | 0.95912 | 4.876 | 70.64 | -0.2381 | -0.0348 | 0.2033 | 1,186.0635 | 0.137147 | -455.200392 | -455.191774 | -455.19083 | -455.23401 | 31.076 | -1,673.860177 | -1,683.560839 | -1,693.043755 | -1,558.199601 |
gdb_132100 | CC1=C(F)OC(=N)C=C1 | 3.0104 | 1.42741 | 0.97414 | 2.9286 | 75.31 | -0.2119 | -0.0445 | 0.1674 | 1,139.5159 | 0.112046 | -461.95216 | -461.944275 | -461.94333 | -461.984773 | 29.396 | -1,570.479324 | -1,578.863472 | -1,587.159769 | -1,467.954394 |
gdb_58859 | CN(C)C12CC1CC2=O | 2.50895 | 1.53476 | 1.12252 | 3.1674 | 80.63 | -0.2056 | -0.0084 | 0.1972 | 1,150.9319 | 0.169469 | -403.120589 | -403.111496 | -403.110552 | -403.154463 | 34.307 | -1,908.720481 | -1,920.789989 | -1,932.051893 | -1,773.728235 |
gdb_29148 | CC1=NC(O)=COC1=N | 3.01047 | 1.46585 | 0.99179 | 2.7853 | 74.8 | -0.2106 | -0.0625 | 0.1481 | 1,125.941 | 0.112252 | -453.96969 | -453.961649 | -453.960705 | -454.002231 | 30.366 | -1,529.435216 | -1,537.720845 | -1,546.017769 | -1,426.469774 |
gdb_114729 | OCC1NC2CC2C1=O | 2.41798 | 1.49791 | 1.1066 | 3.8448 | 71.62 | -0.2262 | -0.0227 | 0.2035 | 1,118.5548 | 0.149042 | -439.079275 | -439.071205 | -439.070261 | -439.112206 | 31.001 | -1,746.462341 | -1,757.396058 | -1,767.47197 | -1,623.993292 |
gdb_53667 | CC#CCCC1OC1C | 4.60879 | 0.55398 | 0.52044 | 1.8201 | 89.02 | -0.2418 | 0.0626 | 0.3045 | 2,167.3488 | 0.179495 | -387.055925 | -387.04497 | -387.044026 | -387.09488 | 37.448 | -2,016.74741 | -2,028.537677 | -2,040.392577 | -1,878.566163 |
gdb_18566 | O=C1OC2CCCC12 | 3.76144 | 2.028 | 1.65968 | 4.1911 | 63.25 | -0.2681 | 0.0117 | 0.2798 | 807.284 | 0.133162 | -383.790362 | -383.784021 | -383.783076 | -383.820903 | 24.652 | -1,617.961675 | -1,628.20325 | -1,637.09317 | -1,510.113586 |
gdb_57997 | CN(C)C(=O)OCC#N | 3.88541 | 0.84887 | 0.7059 | 3.8587 | 72.16 | -0.2554 | 0.0056 | 0.2609 | 1,541.2445 | 0.133976 | -455.188708 | -455.178342 | -455.177398 | -455.22647 | 33.935 | -1,666.528362 | -1,675.132138 | -1,684.615054 | -1,553.468183 |
gdb_3532 | CN1C2C3OC2C13 | 7.55671 | 2.3932 | 2.32995 | 1.4784 | 56.73 | -0.2242 | 0.0606 | 0.2848 | 609.1144 | 0.112986 | -324.444698 | -324.439154 | -324.43821 | -324.47366 | 21.844 | -1,292.974137 | -1,301.938103 | -1,309.643286 | -1,199.895727 |
gdb_12362 | OC1CNC=CC1=O | 3.27467 | 2.18438 | 1.36285 | 5.1203 | 65.12 | -0.225 | -0.0389 | 0.186 | 855.0505 | 0.121117 | -399.835108 | -399.828257 | -399.827313 | -399.865933 | 26.538 | -1,497.436022 | -1,506.468386 | -1,514.765938 | -1,396.143519 |
gdb_107304 | CC1=CC2OC2(CO)C1 | 2.91818 | 1.21046 | 1.0136 | 1.8911 | 76.8 | -0.2366 | 0.0048 | 0.2414 | 1,240.5338 | 0.158258 | -423.018608 | -423.009838 | -423.008894 | -423.051991 | 33.338 | -1,856.997424 | -1,868.381065 | -1,879.049973 | -1,728.434635 |
gdb_17350 | CC1CN1C1CC1O | 3.9956 | 1.40895 | 1.17932 | 3.0662 | 72.69 | -0.223 | 0.0818 | 0.3048 | 1,063.8162 | 0.164589 | -365.009951 | -365.001661 | -365.000717 | -365.042768 | 31.459 | -1,743.142191 | -1,754.826408 | -1,765.495944 | -1,616.613786 |
gdb_87318 | CC1NC1(CC#C)C=O | 2.20011 | 1.3087 | 0.94009 | 2.269 | 79.51 | -0.2561 | -0.0359 | 0.2202 | 1,280.3549 | 0.144656 | -401.904341 | -401.894612 | -401.893668 | -401.939277 | 35.088 | -1,773.365534 | -1,783.258841 | -1,793.334753 | -1,652.410665 |
gdb_118869 | CC1(CCO)OC2CC12 | 3.60124 | 0.96876 | 0.89399 | 2.1673 | 78.08 | -0.2348 | 0.0811 | 0.3159 | 1,378.8861 | 0.180882 | -424.180879 | -424.171498 | -424.170554 | -424.215001 | 35.66 | -1,958.481317 | -1,971.258655 | -1,983.113555 | -1,817.011295 |
gdb_119128 | COCC1(CN1)C(N)=O | 2.51941 | 1.24419 | 0.92488 | 5.1682 | 73.38 | -0.2361 | 0.0277 | 0.2638 | 1,294.0103 | 0.158744 | -456.336107 | -456.326489 | -456.325545 | -456.370964 | 34.962 | -1,758.679941 | -1,769.530199 | -1,780.199107 | -1,630.425887 |
gdb_115684 | C[NH2+]C1CCC1C([O-])=O | 2.36518 | 1.32624 | 0.93336 | 5.627 | 75.84 | -0.2487 | 0.0234 | 0.2721 | 1,286.3141 | 0.171665 | -440.304075 | -440.29495 | -440.294006 | -440.339327 | 33.411 | -1,887.183744 | -1,899.232545 | -1,910.494449 | -1,752.800182 |
gdb_39354 | C1OC2COCC22OC12 | 2.9716 | 1.78441 | 1.30418 | 1.7584 | 66.74 | -0.2483 | 0.0682 | 0.3165 | 959.8273 | 0.137542 | -458.93665 | -458.92959 | -458.928645 | -458.968412 | 27.182 | -1,669.234808 | -1,679.913757 | -1,689.396045 | -1,552.769765 |
gdb_95922 | CC1OCCC1(O)C#C | 2.39051 | 1.48608 | 1.19847 | 2.4429 | 77.33 | -0.2425 | 0.0306 | 0.2731 | 1,117.852 | 0.157064 | -422.996722 | -422.98722 | -422.986276 | -423.030811 | 35.551 | -1,843.263762 | -1,854.188066 | -1,864.856974 | -1,715.143994 |
gdb_6282 | CC(CN(C)C)C#N | 3.757 | 1.0481 | 1.00503 | 4.1838 | 76.69 | -0.2283 | 0.0383 | 0.2665 | 1,269.9584 | 0.175768 | -345.190422 | -345.180685 | -345.179741 | -345.22519 | 34.49 | -1,844.118429 | -1,855.783194 | -1,867.045725 | -1,712.07673 |
gdb_13611 | COC(=O)C1OC1C | 4.52286 | 1.26436 | 1.17043 | 2.7463 | 62.72 | -0.2716 | -0.0062 | 0.2654 | 1,072.7771 | 0.128309 | -420.888176 | -420.879542 | -420.878598 | -420.921907 | 29.72 | -1,542.664988 | -1,551.467057 | -1,560.357604 | -1,436.562629 |
gdb_47445 | C1CC1N2CCNC2=O | 3.00558 | 1.40719 | 1.03468 | 3.6811 | 76.26 | -0.2267 | 0.0645 | 0.2912 | 1,168.4334 | 0.16191 | -419.23898 | -419.230706 | -419.229761 | -419.272545 | 30.928 | -1,834.407727 | -1,846.101985 | -1,856.770266 | -1,705.598955 |
gdb_55914 | CC(=N)OC1CN2CC12 | 4.04873 | 1.01206 | 0.90162 | 1.6146 | 76.41 | -0.2483 | 0.0272 | 0.2755 | 1,328.8634 | 0.159191 | -419.164816 | -419.156169 | -419.155225 | -419.198839 | 32.051 | -1,787.86915 | -1,799.329347 | -1,809.998255 | -1,659.347777 |
gdb_70314 | CC12CC3CN3CC1O2 | 3.08347 | 1.54598 | 1.29355 | 1.74 | 78.11 | -0.2188 | 0.0891 | 0.3079 | 1,052.948 | 0.172258 | -403.119368 | -403.111564 | -403.11062 | -403.151131 | 31.449 | -1,907.954292 | -1,920.832659 | -1,932.094563 | -1,771.637375 |
gdb_119730 | CCCC12COC1CO2 | 3.51967 | 0.99575 | 0.89047 | 1.483 | 78.56 | -0.2435 | 0.0574 | 0.3009 | 1,401.0691 | 0.18179 | -424.189021 | -424.179993 | -424.179049 | -424.223341 | 33.465 | -1,963.590495 | -1,976.589344 | -1,988.444244 | -1,822.24472 |
gdb_83850 | CN1C2CCOC(=N)C12 | 2.19197 | 1.87999 | 1.34514 | 3.4538 | 77.25 | -0.233 | 0.0078 | 0.2409 | 1,025.3382 | 0.161298 | -419.189432 | -419.181396 | -419.180452 | -419.221982 | 31.018 | -1,803.315911 | -1,815.159516 | -1,825.828424 | -1,673.870217 |
gdb_56569 | CC(C#C)C(C)C1CC1 | 2.03496 | 1.36635 | 0.86962 | 0.5895 | 91.06 | -0.2524 | 0.0575 | 0.3099 | 1,400.747 | 0.203286 | -351.114525 | -351.104023 | -351.103078 | -351.149969 | 39.607 | -2,189.85267 | -2,203.704931 | -2,216.745196 | -2,036.353301 |
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