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_19025 | O=C1C=C2CC3C2C13 | 4.75633 | 2.12595 | 1.78837 | 4.0067 | 69.84 | -0.2342 | -0.0729 | 0.1613 | 730.0991 | 0.108063 | -345.326505 | -345.320823 | -345.319879 | -345.356069 | 23.133 | -1,463.905706 | -1,472.784331 | -1,480.488886 | -1,369.071526 |
gdb_91213 | CC1CC2OC(=O)C12N | 2.07771 | 1.63208 | 1.56508 | 3.3242 | 71.07 | -0.2422 | 0.0065 | 0.2487 | 1,013.1664 | 0.147514 | -439.095378 | -439.08671 | -439.085766 | -439.128665 | 32.334 | -1,756.567118 | -1,767.125585 | -1,777.201497 | -1,634.321463 |
gdb_46846 | O=C1OCC2CC1C=C2 | 2.80947 | 1.82692 | 1.49302 | 4.4254 | 71.88 | -0.2421 | -0.012 | 0.2301 | 919.4566 | 0.139244 | -421.871393 | -421.864666 | -421.863722 | -421.902451 | 27.041 | -1,764.961306 | -1,775.849842 | -1,785.332758 | -1,648.310521 |
gdb_32432 | Cc1c(c(c[nH]1)NC)O | 3.04112 | 1.21478 | 0.92695 | 2.6084 | 80.64 | -0.1761 | 0.0463 | 0.2224 | 1,297.7105 | 0.159392 | -419.23145 | -419.221663 | -419.220719 | -419.266576 | 35.475 | -1,829.682585 | -1,840.427421 | -1,851.096329 | -1,701.853354 |
gdb_89456 | CC12CCC1(O)C(O)C2 | 2.17326 | 1.60824 | 1.42676 | 2.4427 | 78.04 | -0.2264 | 0.0657 | 0.2922 | 1,072.1485 | 0.181081 | -424.207542 | -424.19824 | -424.197296 | -424.241289 | 36.051 | -1,975.212589 | -1,988.039501 | -1,999.894401 | -1,833.507252 |
gdb_30412 | CN=C1NC(=N)OC=C1 | 3.8126 | 1.17279 | 0.90188 | 3.3686 | 80.5 | -0.2316 | -0.0337 | 0.198 | 1,248.2125 | 0.125577 | -434.100899 | -434.092622 | -434.091678 | -434.134552 | 30.183 | -1,599.499106 | -1,608.525195 | -1,617.415115 | -1,490.49389 |
gdb_120423 | OCCC1OC(=N)C1O | 3.14344 | 0.89878 | 0.78566 | 0.2561 | 69.83 | -0.2668 | 0.0096 | 0.2764 | 1,459.1557 | 0.146189 | -476.20732 | -476.197648 | -476.196704 | -476.242771 | 34.082 | -1,690.135878 | -1,700.063698 | -1,710.13961 | -1,568.992128 |
gdb_57013 | OC(C#N)C1CC=CC1 | 2.94676 | 1.21707 | 0.94418 | 3.431 | 76.68 | -0.2514 | 0.0094 | 0.2607 | 1,229.4887 | 0.148273 | -401.968603 | -401.960022 | -401.959078 | -402.00226 | 31.936 | -1,813.690518 | -1,824.304205 | -1,834.380117 | -1,691.933064 |
gdb_116248 | CCC1OCOC1C#N | 2.15481 | 1.48457 | 1.00451 | 3.9324 | 72.09 | -0.2792 | 0.0131 | 0.2923 | 1,210.5576 | 0.147486 | -439.097663 | -439.088675 | -439.087731 | -439.132132 | 31.773 | -1,758.000976 | -1,768.35864 | -1,778.434552 | -1,636.497036 |
gdb_30810 | CCc1c(cc(o1)N)C | 2.18356 | 1.37721 | 0.89571 | 1.3751 | 85.11 | -0.1737 | 0.0451 | 0.2189 | 1,349.9505 | 0.170385 | -403.193565 | -403.183722 | -403.182778 | -403.228353 | 36.054 | -1,954.513577 | -1,966.112454 | -1,977.374358 | -1,820.094875 |
gdb_65382 | CC1(OC1C1CC1)C=O | 3.48234 | 0.89303 | 0.89189 | 2.9179 | 78.45 | -0.251 | -0.0329 | 0.218 | 1,408.8088 | 0.15636 | -423.007399 | -422.997926 | -422.996981 | -423.042552 | 34.096 | -1,849.963675 | -1,860.906177 | -1,871.574458 | -1,722.511577 |
gdb_19162 | C1CC1(CO)N2CC2 | 3.80021 | 1.53315 | 1.2835 | 1.0947 | 71.21 | -0.2232 | 0.0685 | 0.2917 | 1,001.5534 | 0.164714 | -365.003407 | -364.99508 | -364.994136 | -365.036047 | 31.624 | -1,739.035772 | -1,750.696772 | -1,761.366307 | -1,612.396298 |
gdb_20642 | CC1=CC(=O)N=NO1 | 2.30567 | 1.21129 | 0.80237 | 3.5553 | 57.7 | -0.2545 | -0.0522 | 0.2023 | 1,303.5604 | 0.076604 | -414.730841 | -414.720129 | -414.719185 | -414.773482 | 30.84 | -1,283.74599 | -1,287.689256 | -1,294.20782 | -1,209.616469 |
gdb_41319 | C1OC23CC=CC2CC13 | 3.15882 | 1.73214 | 1.34537 | 1.5416 | 79.4 | -0.2325 | 0.0203 | 0.2528 | 985.102 | 0.161414 | -385.869075 | -385.862087 | -385.861143 | -385.900409 | 28.536 | -1,899.839973 | -1,912.342463 | -1,923.011371 | -1,770.247442 |
gdb_123024 | CCCOCC1OC1C | 5.62076 | 0.53295 | 0.51165 | 2.3656 | 84.68 | -0.2522 | 0.0877 | 0.3399 | 2,251.1844 | 0.202725 | -425.403819 | -425.3928 | -425.391856 | -425.441588 | 38.273 | -2,098.035553 | -2,111.562137 | -2,124.603029 | -1,945.483095 |
gdb_119462 | CCCC12CC(O)C1N2 | 4.8149 | 0.77879 | 0.74676 | 2.6038 | 83.08 | -0.2443 | 0.0698 | 0.314 | 1,619.1456 | 0.193809 | -404.313263 | -404.303617 | -404.302673 | -404.348197 | 36.024 | -2,029.28253 | -2,042.782131 | -2,055.230027 | -1,881.584481 |
gdb_4744 | c1c(c[nH]c1C=O)N | 7.12441 | 1.26208 | 1.07357 | 3.7217 | 71.84 | -0.1972 | -0.0403 | 0.1569 | 1,027.7607 | 0.108962 | -378.771882 | -378.764602 | -378.763658 | -378.803302 | 26.993 | -1,445.832819 | -1,453.70743 | -1,461.411985 | -1,351.547082 |
gdb_90043 | CC1CC23CC(O)(C2)C13 | 2.86086 | 1.44393 | 1.19777 | 1.2093 | 84.26 | -0.2368 | 0.0795 | 0.3163 | 1,126.2948 | 0.182322 | -386.975817 | -386.967509 | -386.966565 | -387.00803 | 33.839 | -1,966.478919 | -1,979.930202 | -1,991.785102 | -1,824.067007 |
gdb_59836 | CC(O)CC#CC1CN1 | 4.67071 | 0.57282 | 0.54837 | 2.4942 | 86.48 | -0.2314 | 0.0367 | 0.2681 | 2,038.5253 | 0.169365 | -403.093629 | -403.083298 | -403.082354 | -403.13107 | 36.591 | -1,891.802838 | -1,903.09549 | -1,914.357394 | -1,759.048917 |
gdb_47039 | O=C1CC2CCC2CN1 | 2.71786 | 1.52386 | 1.2767 | 3.8311 | 77.92 | -0.2348 | 0.0357 | 0.2705 | 1,066.3235 | 0.174234 | -403.190184 | -403.182359 | -403.181415 | -403.222954 | 30.697 | -1,952.39197 | -1,965.257159 | -1,976.519063 | -1,816.706953 |
gdb_124607 | CC(C)n1c(ncn1)O | 2.64481 | 1.37943 | 1.13051 | 2.2535 | 73.12 | -0.236 | 0.0303 | 0.2663 | 1,148.6078 | 0.148674 | -435.307576 | -435.298789 | -435.297845 | -435.34148 | 32.281 | -1,728.848163 | -1,739.331329 | -1,749.407241 | -1,606.62949 |
gdb_9460 | OC1(COC1=N)C#N | 3.00526 | 1.816 | 1.69379 | 3.0663 | 56.17 | -0.2958 | -0.028 | 0.2678 | 811.8612 | 0.083088 | -414.649984 | -414.642585 | -414.64164 | -414.681834 | 26.15 | -1,233.007494 | -1,239.029698 | -1,245.547634 | -1,152.106524 |
gdb_10376 | C1C(CO1)(C#N)C#N | 2.42153 | 2.24968 | 1.40711 | 2.7112 | 59 | -0.2979 | -0.0285 | 0.2694 | 853.7587 | 0.083744 | -377.507582 | -377.500213 | -377.499269 | -377.540349 | 25.005 | -1,280.32481 | -1,286.366467 | -1,292.885031 | -1,200.25529 |
gdb_55559 | CC(=N)NC(=O)CC#C | 5.21139 | 0.76366 | 0.67244 | 4.8741 | 77.53 | -0.2495 | -0.0163 | 0.2333 | 1,621.7988 | 0.133328 | -418.014374 | -418.004321 | -418.003377 | -418.051794 | 35.135 | -1,693.808061 | -1,702.608875 | -1,712.091791 | -1,580.789297 |
gdb_95753 | CC1CC(C)(C)CCO1 | 2.41863 | 1.27434 | 1.06107 | 1.1687 | 88.89 | -0.2412 | 0.0765 | 0.3177 | 1,313.6521 | 0.228916 | -389.519133 | -389.509391 | -389.508447 | -389.552657 | 38.739 | -2,306.729359 | -2,322.835005 | -2,337.061889 | -2,138.398187 |
gdb_84914 | CC1C=CCOC2CC12 | 2.14111 | 1.92135 | 1.30125 | 1.089 | 83.44 | -0.2341 | 0.0238 | 0.2579 | 1,067.9794 | 0.18426 | -387.073203 | -387.065169 | -387.064225 | -387.105268 | 32.572 | -2,027.589511 | -2,041.212731 | -2,053.067631 | -1,885.084727 |
gdb_73097 | CC12CC(=O)OC1CN2 | 2.83173 | 1.48434 | 1.23107 | 3.1335 | 70.92 | -0.238 | 0.0094 | 0.2474 | 1,060.0647 | 0.148582 | -439.114394 | -439.106493 | -439.105548 | -439.147283 | 30.355 | -1,768.49983 | -1,779.539595 | -1,789.61488 | -1,646.004425 |
gdb_114968 | COC1CC=C2CCC12 | 2.9204 | 1.3707 | 1.08006 | 0.7463 | 85.83 | -0.2226 | 0.025 | 0.2477 | 1,197.9588 | 0.183219 | -387.062367 | -387.053915 | -387.052971 | -387.095521 | 32.552 | -2,020.789823 | -2,034.150745 | -2,046.005645 | -1,878.968396 |
gdb_55135 | CC(=O)C1CC2CC1O2 | 3.45568 | 1.28668 | 1.12699 | 3.8906 | 74.62 | -0.2412 | -0.0107 | 0.2306 | 1,137.3973 | 0.159212 | -423.023777 | -423.015547 | -423.014602 | -423.058024 | 30.896 | -1,860.241018 | -1,871.963513 | -1,882.631794 | -1,732.220397 |
gdb_95298 | OC1CCC2OCC12O | 2.09703 | 1.82024 | 1.39938 | 1.251 | 69.74 | -0.2511 | 0.0558 | 0.3068 | 1,013.2263 | 0.159637 | -460.151918 | -460.143684 | -460.14274 | -460.18432 | 32.422 | -1,803.974796 | -1,815.694154 | -1,826.363062 | -1,674.540397 |
gdb_73302 | CC12CC3C1C3(O)CO2 | 3.17087 | 1.54537 | 1.34911 | 1.7805 | 74.32 | -0.2358 | 0.0644 | 0.3002 | 1,015.3348 | 0.159018 | -422.997423 | -422.989548 | -422.988604 | -423.029054 | 32.019 | -1,843.703646 | -1,855.648907 | -1,866.317815 | -1,714.041461 |
gdb_95481 | CC1CC(=O)C=CCO1 | 2.26195 | 1.53817 | 0.96199 | 3.1111 | 79.93 | -0.2409 | -0.0522 | 0.1887 | 1,221.7564 | 0.159212 | -423.051657 | -423.043086 | -423.042141 | -423.085222 | 32.271 | -1,877.735969 | -1,889.244484 | -1,899.912764 | -1,749.287387 |
gdb_71176 | CC12CC3C1N3C2C#N | 2.56902 | 1.69662 | 1.36165 | 4.6059 | 75.5 | -0.2577 | 0.0075 | 0.2652 | 991.777 | 0.136601 | -380.820755 | -380.813193 | -380.812249 | -380.852607 | 29.447 | -1,708.986249 | -1,719.350815 | -1,728.833731 | -1,592.729539 |
gdb_116184 | CC1(C)OCOC1CO | 2.39784 | 1.38157 | 1.12115 | 1.9397 | 73.72 | -0.2517 | 0.0741 | 0.3258 | 1,189.3329 | 0.18147 | -461.366265 | -461.356697 | -461.355753 | -461.400369 | 35.892 | -1,938.136848 | -1,950.796214 | -1,962.651114 | -1,796.399507 |
gdb_86289 | OC1CC(O)C1(O)C#C | 1.90154 | 1.65393 | 1.16439 | 1.7997 | 71.06 | -0.2462 | 0.0104 | 0.2566 | 1,108.9122 | 0.132891 | -458.907916 | -458.898485 | -458.897541 | -458.94172 | 35.65 | -1,651.203965 | -1,660.395089 | -1,669.878005 | -1,536.020295 |
gdb_40866 | C1CC2(O1)C1C3C2CN13 | 4.01916 | 1.4858 | 1.36914 | 2.8616 | 74.45 | -0.2343 | 0.0828 | 0.317 | 980.129 | 0.149292 | -401.859866 | -401.853007 | -401.852063 | -401.891287 | 27.484 | -1,745.457072 | -1,757.151329 | -1,767.227241 | -1,622.296508 |
gdb_111639 | OCC1C2CC=CC12O | 2.18247 | 1.50824 | 1.23388 | 2.1663 | 76.12 | -0.2269 | 0.0193 | 0.2462 | 1,112.4977 | 0.158849 | -423.007545 | -422.998804 | -422.99786 | -423.040967 | 33.498 | -1,850.055292 | -1,861.45713 | -1,872.126038 | -1,721.516976 |
gdb_32168 | c1nc(nc(n1)N)CO | 4.03398 | 1.17515 | 0.91519 | 3.9671 | 70.48 | -0.2553 | -0.0418 | 0.2136 | 1,198.3852 | 0.114577 | -450.194554 | -450.186299 | -450.185355 | -450.228002 | 29.537 | -1,509.66429 | -1,517.815004 | -1,526.111928 | -1,406.907808 |
gdb_26014 | c1c(nco1)CC(=O)N | 4.88236 | 0.96782 | 0.8206 | 2.7638 | 66.19 | -0.235 | 0.0105 | 0.2455 | 1,311.3138 | 0.113264 | -454.010618 | -454.002189 | -454.001245 | -454.045651 | 29.44 | -1,555.117904 | -1,563.16006 | -1,571.456984 | -1,453.716215 |
gdb_63984 | CC1(C)OC2CCOC12 | 2.94144 | 1.48338 | 1.29804 | 0.7313 | 77.61 | -0.2432 | 0.0836 | 0.3268 | 1,086.7332 | 0.182597 | -424.230507 | -424.221931 | -424.220987 | -424.263245 | 33.433 | -1,989.623334 | -2,002.905817 | -2,014.760717 | -1,847.28484 |
gdb_78852 | CC1C2C3C4C(N14)C23C | 2.67667 | 1.81927 | 1.48845 | 1.6102 | 80.84 | -0.2176 | 0.0794 | 0.2969 | 990.9169 | 0.171749 | -365.96607 | -365.958425 | -365.95748 | -365.997695 | 31.081 | -1,948.43427 | -1,961.413039 | -1,972.674315 | -1,812.28678 |
gdb_78949 | CC12C3C4C(C1O)C2N34 | 2.48025 | 2.10541 | 1.54531 | 0.4817 | 72.77 | -0.2333 | 0.0661 | 0.2993 | 913.9435 | 0.148567 | -401.864044 | -401.856845 | -401.855901 | -401.895223 | 29.327 | -1,748.078804 | -1,759.559709 | -1,769.635621 | -1,624.766383 |
gdb_48607 | O=CC12CC(O1)C2C#C | 2.42998 | 1.51861 | 1.12464 | 2.098 | 72.99 | -0.2577 | -0.0498 | 0.2079 | 1,080.4895 | 0.10945 | -420.519927 | -420.511714 | -420.51077 | -420.55349 | 30.183 | -1,544.755848 | -1,552.9348 | -1,561.231724 | -1,443.047934 |
gdb_110216 | CCC1C2(C)CCC12O | 2.09628 | 1.26542 | 1.1869 | 1.1758 | 86.38 | -0.233 | 0.0723 | 0.3053 | 1,278.1091 | 0.204211 | -388.270692 | -388.260585 | -388.25964 | -388.305285 | 38.267 | -2,151.173016 | -2,165.272515 | -2,178.31278 | -1,996.883613 |
gdb_114540 | OCC1CC2CC(C2)C1 | 3.41603 | 1.10717 | 0.99638 | 1.2413 | 84.76 | -0.2617 | 0.078 | 0.3398 | 1,291.6355 | 0.208747 | -388.287441 | -388.279085 | -388.27814 | -388.320304 | 33.536 | -2,161.683164 | -2,176.881432 | -2,189.921696 | -2,006.30817 |
gdb_115836 | OCC1COC2(CC2)C1 | 4.20755 | 0.96402 | 0.90637 | 1.6664 | 78.83 | -0.2306 | 0.0764 | 0.307 | 1,359.9539 | 0.182893 | -424.211441 | -424.20255 | -424.201605 | -424.245547 | 33.943 | -1,977.659247 | -1,990.744065 | -2,002.598337 | -1,836.179185 |
gdb_61062 | CC(C=O)C1CCC=C1 | 2.86506 | 1.1076 | 0.84386 | 2.8764 | 85 | -0.2414 | -0.0198 | 0.2217 | 1,388.8818 | 0.181927 | -387.116239 | -387.106913 | -387.105969 | -387.151156 | 34.248 | -2,054.594988 | -2,067.407467 | -2,079.262367 | -1,913.87986 |
gdb_66401 | NC12C(NC1=O)C2C#C | 2.28437 | 1.58644 | 1.30909 | 2.2673 | 72.08 | -0.2303 | -0.0053 | 0.225 | 1,022.2802 | 0.112013 | -416.755655 | -416.747377 | -416.746433 | -416.788321 | 31.477 | -1,531.80218 | -1,539.939716 | -1,548.23664 | -1,429.1712 |
gdb_58116 | CC(C)C(C)(C)CC#N | 2.82423 | 0.99667 | 0.89998 | 4.1197 | 89.22 | -0.3089 | 0.0332 | 0.3421 | 1,435.0866 | 0.214995 | -368.444988 | -368.433836 | -368.432892 | -368.480937 | 41.541 | -2,248.274386 | -2,262.606691 | -2,276.240579 | -2,088.098321 |
gdb_117886 | CCC#CC(O)COC | 1.90833 | 0.82498 | 0.61854 | 2.1239 | 85 | -0.2481 | 0.0378 | 0.2859 | 1,883.6664 | 0.178975 | -424.184512 | -424.172925 | -424.17198 | -424.223635 | 39.149 | -1,960.761057 | -1,972.15411 | -1,984.008383 | -1,822.429208 |
gdb_59934 | CC(O)CC(C#C)C#N | 2.3028 | 0.99983 | 0.82091 | 4.8236 | 78.57 | -0.2762 | 0.0154 | 0.2915 | 1,453.8777 | 0.144573 | -401.926513 | -401.91629 | -401.915346 | -401.962071 | 36.731 | -1,787.278664 | -1,796.861981 | -1,806.937893 | -1,666.714105 |
gdb_125267 | CC1=Cc2c(cn[nH]2)C1 | 5.06138 | 1.19366 | 0.97749 | 2.8677 | 83.67 | -0.1996 | -0.0115 | 0.1881 | 1,180.9939 | 0.138971 | -380.905164 | -380.897788 | -380.896843 | -380.936785 | 28.777 | -1,761.953656 | -1,772.434939 | -1,781.917227 | -1,645.551991 |
gdb_7664 | CC1C2CC1C2(C)O | 3.87387 | 1.71386 | 1.40945 | 1.4198 | 75.53 | -0.253 | 0.0764 | 0.3293 | 961.233 | 0.176541 | -348.952724 | -348.944617 | -348.943673 | -348.98437 | 32.264 | -1,855.835905 | -1,868.524137 | -1,879.786668 | -1,722.195313 |
gdb_102670 | CCC(CC)CCC#C | 2.13368 | 0.78716 | 0.61243 | 0.9021 | 95.9 | -0.2566 | 0.0591 | 0.3157 | 1,911.2564 | 0.226061 | -352.336041 | -352.324359 | -352.323415 | -352.373776 | 42.174 | -2,328.513334 | -2,343.40224 | -2,357.629124 | -2,163.080626 |
gdb_20922 | CCn1c(cnn1)O | 3.34022 | 1.98428 | 1.3688 | 4.5833 | 62.93 | -0.2321 | 0.0154 | 0.2475 | 891.8227 | 0.119514 | -395.979275 | -395.971585 | -395.970641 | -396.012103 | 27.407 | -1,427.027002 | -1,435.532259 | -1,443.829811 | -1,326.63121 |
gdb_46660 | O=C1OCC2C(C#N)N12 | 2.45462 | 1.75694 | 1.51622 | 5.8546 | 62.08 | -0.2971 | -0.0283 | 0.2688 | 899.3454 | 0.090474 | -452.761691 | -452.754648 | -452.753704 | -452.793618 | 25.598 | -1,399.256591 | -1,406.391369 | -1,413.502301 | -1,309.276821 |
gdb_83722 | OC1C2CCC2NC1=O | 2.68789 | 1.65751 | 1.23037 | 3.5632 | 71.32 | -0.2477 | 0.0217 | 0.2695 | 1,031.2851 | 0.150158 | -439.119692 | -439.112068 | -439.111124 | -439.151892 | 29.945 | -1,771.824372 | -1,783.037958 | -1,793.11387 | -1,648.896614 |
gdb_25628 | CC#Cc1c(nco1)O | 3.67297 | 0.97607 | 0.77488 | 0.4295 | 80.68 | -0.204 | -0.018 | 0.186 | 1,410.2501 | 0.100578 | -436.699239 | -436.690747 | -436.689803 | -436.734165 | 29.602 | -1,508.671571 | -1,515.786268 | -1,523.490196 | -1,414.196326 |
gdb_132957 | CN1C(=N)N=CN=C1F | 2.47585 | 1.96361 | 1.10257 | 1.5718 | 67.16 | -0.2423 | -0.0519 | 0.1904 | 998.3413 | 0.102776 | -474.198929 | -474.191484 | -474.190539 | -474.231266 | 27.124 | -1,415.849812 | -1,423.620256 | -1,431.323556 | -1,319.168873 |
gdb_11563 | CC(CO)CN1CC1 | 4.81725 | 0.9371 | 0.88585 | 1.2073 | 75.62 | -0.2343 | 0.0737 | 0.308 | 1,367.7496 | 0.187562 | -366.225915 | -366.21648 | -366.215536 | -366.260429 | 34.177 | -1,878.318925 | -1,891.06175 | -1,902.917277 | -1,739.484441 |
gdb_117482 | C(CO)C(=O)COC=O | 6.08747 | 0.60715 | 0.56653 | 5.0325 | 67.15 | -0.2684 | -0.0376 | 0.2308 | 1,855.534 | 0.132222 | -496.124517 | -496.11435 | -496.113406 | -496.161393 | 33.949 | -1,650.447189 | -1,659.175839 | -1,668.658755 | -1,536.935203 |
gdb_121323 | CCOC1COCC1=O | 3.30989 | 1.02495 | 0.82711 | 1.2091 | 72.75 | -0.2294 | -0.0329 | 0.1966 | 1,407.7065 | 0.157748 | -460.169345 | -460.1601 | -460.159156 | -460.204322 | 32.919 | -1,814.910395 | -1,825.995342 | -1,836.66425 | -1,687.091832 |
gdb_132765 | Cc1c(cncc1F)O | 2.29465 | 1.80328 | 1.01618 | 3.3506 | 71.09 | -0.2343 | -0.0229 | 0.2113 | 1,078.9136 | 0.112445 | -461.973519 | -461.965636 | -461.964691 | -462.005857 | 29.619 | -1,583.882289 | -1,592.267692 | -1,600.563988 | -1,481.184794 |
gdb_68599 | CC12CC(CO1)C21CN1 | 2.34923 | 1.84516 | 1.49425 | 0.5133 | 78.68 | -0.2296 | 0.0692 | 0.2987 | 995.7434 | 0.171942 | -403.099498 | -403.091652 | -403.090708 | -403.131277 | 31.754 | -1,895.485688 | -1,908.3377 | -1,919.599604 | -1,759.178811 |
gdb_42517 | O=C1C(CC1C#N)C#C | 3.84103 | 1.02827 | 0.88102 | 4.1543 | 74.84 | -0.2653 | -0.0565 | 0.2089 | 1,254.8487 | 0.09895 | -399.528531 | -399.520023 | -399.519079 | -399.562669 | 30.364 | -1,538.226617 | -1,545.331901 | -1,553.035829 | -1,443.512918 |
gdb_30168 | CC1CC2=C(N1)OC=C2 | 3.84875 | 1.34074 | 1.11547 | 1.6512 | 78.45 | -0.1748 | 0.0377 | 0.2125 | 1,111.1697 | 0.150324 | -401.970978 | -401.963496 | -401.962552 | -402.002963 | 29.579 | -1,815.180852 | -1,826.484171 | -1,836.560083 | -1,692.374203 |
gdb_130227 | NC1=NOC(=C1)C1CO1 | 5.98616 | 0.95324 | 0.86986 | 3.2406 | 70.33 | -0.2333 | -0.0137 | 0.2196 | 1,287.3306 | 0.113317 | -453.912377 | -453.904622 | -453.903677 | -453.945223 | 28.76 | -1,493.470792 | -1,501.935889 | -1,510.232185 | -1,390.696741 |
gdb_53601 | CC#CCC1CC=CC1 | 4.42608 | 0.74923 | 0.68579 | 0.2687 | 92.41 | -0.2321 | 0.0306 | 0.2627 | 1,706.6695 | 0.182363 | -349.94944 | -349.939768 | -349.938824 | -349.985735 | 34.739 | -2,086.602967 | -2,099.198955 | -2,111.053855 | -1,947.00857 |
gdb_131396 | OC1=NNN=C1C1CN1 | 3.21114 | 1.31363 | 0.99844 | 2.4977 | 68.08 | -0.2243 | -0.0105 | 0.2138 | 1,136.528 | 0.115402 | -450.099548 | -450.091878 | -450.090934 | -450.132343 | 28.295 | -1,450.04717 | -1,458.564977 | -1,466.861901 | -1,346.880925 |
gdb_118354 | CCCN(C=O)C1CC1 | 2.38464 | 1.05191 | 0.79034 | 3.6546 | 84.23 | -0.2365 | 0.0293 | 0.2658 | 1,519.4313 | 0.193341 | -404.358887 | -404.348739 | -404.347794 | -404.395112 | 36.459 | -2,057.912 | -2,071.096592 | -2,083.543861 | -1,911.024066 |
gdb_14603 | C(C#CC#N)OC=O | 6.29048 | 0.75512 | 0.6907 | 4.3423 | 66.13 | -0.3012 | -0.0699 | 0.2313 | 1,465.7642 | 0.070601 | -397.39396 | -397.386031 | -397.385086 | -397.427993 | 25.755 | -1,221.296921 | -1,226.09862 | -1,232.02356 | -1,148.759391 |
gdb_10128 | OCC(OC=O)C=O | 2.99039 | 1.5034 | 1.17139 | 4.4845 | 56 | -0.276 | -0.0496 | 0.2264 | 1,005.449 | 0.104027 | -456.829588 | -456.821087 | -456.820142 | -456.863299 | 28.621 | -1,369.567258 | -1,376.675052 | -1,384.37898 | -1,276.567287 |
gdb_100837 | CCC(O)C(O)CC=O | 3.86915 | 0.72845 | 0.64582 | 2.9206 | 76.49 | -0.249 | -0.0187 | 0.2302 | 1,739.8259 | 0.178324 | -461.370756 | -461.359619 | -461.358675 | -461.407818 | 39.147 | -1,940.95499 | -1,952.629795 | -1,964.484695 | -1,801.073822 |
gdb_45377 | O=C1OC2CCC(C2)O1 | 3.02903 | 1.65515 | 1.45481 | 5.8186 | 67.19 | -0.2766 | 0.0457 | 0.3223 | 942.9745 | 0.13911 | -459.028594 | -459.021842 | -459.020898 | -459.059946 | 26.849 | -1,726.930496 | -1,737.802717 | -1,747.285633 | -1,610.208174 |
gdb_6925 | CC1(O)CC1OC=N | 4.02076 | 1.22254 | 1.14783 | 3.0701 | 67.26 | -0.2504 | 0.02 | 0.2704 | 1,093.3425 | 0.139614 | -400.975512 | -400.966682 | -400.965737 | -401.009101 | 31.86 | -1,585.198176 | -1,594.765805 | -1,604.248721 | -1,472.269146 |
gdb_3891 | [NH3+]CC1=N[N-]N=N1 | 7.75156 | 2.04251 | 1.66914 | 6.2445 | 50.78 | -0.2734 | -0.0076 | 0.2658 | 699.6296 | 0.093034 | -352.852117 | -352.846051 | -352.845107 | -352.882318 | 21.317 | -1,090.549774 | -1,097.407192 | -1,103.926383 | -1,010.643405 |
gdb_5102 | Cc1c[nH]c(=O)n1C | 3.39132 | 2.1029 | 1.31949 | 3.7868 | 67.28 | -0.1845 | 0.0461 | 0.2306 | 904.5677 | 0.131122 | -379.99001 | -379.981892 | -379.980948 | -380.022261 | 29.338 | -1,582.367482 | -1,591.493346 | -1,600.383893 | -1,475.232243 |
gdb_74399 | CC1=CC2(C)CC1(C)C2 | 2.66764 | 1.47677 | 1.1346 | 0.2964 | 91.77 | -0.2095 | 0.026 | 0.2355 | 1,206.3621 | 0.204639 | -351.146112 | -351.136817 | -351.135873 | -351.179133 | 37.028 | -2,209.673797 | -2,224.283462 | -2,237.324354 | -2,054.653974 |
gdb_33994 | C#CC12CC1OC=NC2 | 3.42833 | 1.37585 | 1.16134 | 1.5573 | 75.73 | -0.243 | 0.0168 | 0.2597 | 1,056.2279 | 0.124719 | -400.70812 | -400.700439 | -400.699495 | -400.740268 | 29.698 | -1,650.577711 | -1,659.979051 | -1,668.868971 | -1,541.244308 |
gdb_51319 | C1COCC(=N1)NC=O | 3.74017 | 1.12351 | 0.89201 | 2.3923 | 74.32 | -0.2412 | -0.0205 | 0.2206 | 1,257.6388 | 0.137789 | -455.177792 | -455.169775 | -455.168831 | -455.210833 | 29.595 | -1,659.678474 | -1,669.756268 | -1,679.239184 | -1,543.655825 |
gdb_84089 | CC1C=C(C)C(C)C1C | 2.2472 | 1.40477 | 0.99278 | 0.32 | 94.92 | -0.2216 | 0.0332 | 0.2548 | 1,341.6328 | 0.228205 | -352.386169 | -352.375986 | -352.375042 | -352.420392 | 39.643 | -2,359.969105 | -2,375.798647 | -2,390.025531 | -2,192.332586 |
gdb_61944 | CC(CCC#C)CC#N | 5.5253 | 0.58757 | 0.5528 | 3.3272 | 86.23 | -0.2691 | 0.0306 | 0.2997 | 1,937.7694 | 0.168462 | -366.005049 | -365.994524 | -365.993579 | -366.041451 | 37.409 | -1,972.893944 | -1,984.065486 | -1,995.326763 | -1,839.744064 |
gdb_100240 | CC(CO)(CC#C)C=O | 2.84155 | 1.06571 | 0.94677 | 2.552 | 77.35 | -0.2553 | -0.0374 | 0.2179 | 1,300.089 | 0.155428 | -423.00114 | -422.990883 | -422.989938 | -423.036174 | 37.381 | -1,846.036097 | -1,856.486632 | -1,867.154912 | -1,718.509325 |
gdb_42288 | N=C(C#N)N1CCC1=N | 3.04317 | 1.30525 | 0.92625 | 3.358 | 75.97 | -0.2647 | -0.0681 | 0.1966 | 1,183.0367 | 0.113001 | -412.989898 | -412.981422 | -412.980478 | -413.02462 | 29.874 | -1,517.916661 | -1,525.929323 | -1,534.226247 | -1,416.215649 |
gdb_84125 | CC1C=C(C)CC1(C)O | 2.34489 | 1.32286 | 1.0555 | 1.398 | 87.9 | -0.2259 | 0.0303 | 0.2562 | 1,287.5559 | 0.204016 | -388.318477 | -388.308484 | -388.30754 | -388.352451 | 38.939 | -2,181.158533 | -2,195.329569 | -2,208.370461 | -2,026.480702 |
gdb_99382 | CNC(=O)COCC=O | 4.30186 | 0.64524 | 0.59606 | 3.38 | 71.19 | -0.2515 | -0.0423 | 0.2092 | 1,831.6639 | 0.144271 | -476.245105 | -476.23454 | -476.233596 | -476.28327 | 34.865 | -1,713.846306 | -1,723.21376 | -1,733.289672 | -1,594.405615 |
gdb_51540 | O=COC1CC(C1)C=O | 4.62643 | 0.75749 | 0.72476 | 3.593 | 71.47 | -0.2666 | -0.0371 | 0.2294 | 1,529.0668 | 0.133964 | -458.981812 | -458.972875 | -458.971931 | -459.017229 | 30.908 | -1,697.57437 | -1,707.075484 | -1,716.5584 | -1,583.402872 |
gdb_1442 | C(C#N)C(=O)CO | 9.01403 | 1.31732 | 1.17643 | 6.6869 | 51.75 | -0.2738 | -0.0366 | 0.2372 | 924.4802 | 0.087505 | -360.526364 | -360.518564 | -360.51762 | -360.559368 | 25.548 | -1,207.887054 | -1,213.657627 | -1,220.176818 | -1,130.459974 |
gdb_44012 | N=C1OC23CC4C2C1C34 | 4.59939 | 1.61207 | 1.40413 | 2.9284 | 74.06 | -0.2512 | 0.0118 | 0.2631 | 908.2192 | 0.126502 | -400.658565 | -400.652613 | -400.651669 | -400.68863 | 25.359 | -1,619.481502 | -1,629.967805 | -1,638.857725 | -1,508.840998 |
gdb_64723 | OC1(CC#C)CN2CC12 | 4.06101 | 1.09052 | 1.0398 | 1.3906 | 77.01 | -0.2368 | 0.0344 | 0.2713 | 1,193.7665 | 0.146105 | -401.863539 | -401.854957 | -401.854012 | -401.896662 | 33.25 | -1,747.761912 | -1,758.374972 | -1,768.450256 | -1,625.669369 |
gdb_69610 | CC12CC1C1(NC21)C#N | 3.49625 | 1.20465 | 1.15866 | 3.7538 | 78.68 | -0.2304 | 0.0046 | 0.2351 | 1,124.3857 | 0.135896 | -380.804126 | -380.796235 | -380.795291 | -380.836281 | 30.853 | -1,698.551401 | -1,708.709517 | -1,718.192433 | -1,582.484827 |
gdb_7933 | CC1OC(=N)NC1=O | 3.54808 | 1.93917 | 1.3378 | 1.6792 | 60.73 | -0.2635 | -0.0096 | 0.2538 | 879.0754 | 0.108326 | -415.927298 | -415.920163 | -415.919218 | -415.958828 | 26.276 | -1,406.681905 | -1,414.646877 | -1,422.350805 | -1,312.20917 |
gdb_14588 | C(C=O)C#CCC#N | 7.46949 | 0.6638 | 0.64884 | 2.297 | 67.65 | -0.2646 | -0.0404 | 0.2241 | 1,616.8307 | 0.092871 | -361.451796 | -361.443053 | -361.442108 | -361.488245 | 28.274 | -1,393.922765 | -1,399.991404 | -1,407.102336 | -1,309.786358 |
gdb_66977 | CC12C3CC(C13)C2C=O | 2.58027 | 1.65202 | 1.24675 | 2.8356 | 79.1 | -0.2349 | -0.0209 | 0.214 | 1,057.4941 | 0.158739 | -385.850507 | -385.842462 | -385.841518 | -385.88311 | 31.083 | -1,888.188386 | -1,900.027599 | -1,910.696507 | -1,759.392164 |
gdb_101595 | CNC(=O)OC(C)CO | 3.34766 | 0.8457 | 0.74767 | 2.45 | 73.44 | -0.2555 | 0.0607 | 0.3163 | 1,581.7098 | 0.168798 | -477.466829 | -477.455874 | -477.454929 | -477.504212 | 37.608 | -1,852.637491 | -1,863.537323 | -1,874.798599 | -1,719.335127 |
gdb_68397 | OC12CN(C1)CC1OC21 | 2.58918 | 2.00332 | 1.45936 | 1.7481 | 69.79 | -0.219 | 0.0662 | 0.2852 | 924.3326 | 0.149333 | -439.031899 | -439.024951 | -439.024007 | -439.062669 | 29.211 | -1,716.733475 | -1,728.371257 | -1,738.447169 | -1,592.908379 |
gdb_24974 | N=C1NC2=C(OCC2)O1 | 4.70564 | 1.30868 | 1.04275 | 3.6827 | 68.85 | -0.1829 | 0.0374 | 0.2203 | 1,084.7136 | 0.115293 | -453.947137 | -453.940137 | -453.939193 | -453.978551 | 27.15 | -1,515.283005 | -1,524.221871 | -1,532.518795 | -1,411.610361 |
gdb_97804 | CCC#CC1OC1CO | 3.85989 | 0.63522 | 0.57721 | 2.4784 | 82.84 | -0.2494 | 0.0235 | 0.2729 | 1,953.7312 | 0.156911 | -422.974341 | -422.964063 | -422.963119 | -423.011528 | 35.661 | -1,829.219483 | -1,839.65684 | -1,850.325748 | -1,703.043738 |
gdb_37237 | C1CC2(O1)C1C3OC3C21 | 4.11977 | 1.4065 | 1.25017 | 0.6401 | 71.12 | -0.2313 | 0.0537 | 0.285 | 1,010.8971 | 0.135376 | -421.713629 | -421.706557 | -421.705613 | -421.74516 | 28.23 | -1,665.962976 | -1,676.635022 | -1,686.117938 | -1,549.609003 |
gdb_35158 | C#CC1NC1(C#C)C#N | 2.50853 | 1.33495 | 1.0144 | 2.8017 | 77.33 | -0.2695 | -0.0261 | 0.2434 | 1,143.2707 | 0.086424 | -378.372319 | -378.363628 | -378.362684 | -378.405719 | 31.695 | -1,428.273862 | -1,434.37576 | -1,441.486692 | -1,339.73046 |
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