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_100119 | CCC(C)(O)CC1CC1 | 3.49375 | 0.83014 | 0.82474 | 1.2109 | 89.08 | -0.2522 | 0.0625 | 0.3147 | 1,596.4319 | 0.226517 | -389.486371 | -389.47536 | -389.474415 | -389.522746 | 41.398 | -2,286.170909 | -2,301.480246 | -2,315.706503 | -2,119.628766 |
gdb_29730 | Cc1ncc(n1C)C#N | 3.39254 | 1.32258 | 0.9631 | 4.4249 | 80.23 | -0.2387 | -0.0282 | 0.2105 | 1,171.0703 | 0.125253 | -396.996535 | -396.987737 | -396.986793 | -397.030904 | 30.608 | -1,670.685609 | -1,679.385394 | -1,688.275314 | -1,562.385713 |
gdb_97845 | CCC#CC1OCC1C | 3.56868 | 0.73528 | 0.65793 | 1.9006 | 89.03 | -0.2411 | 0.0304 | 0.2716 | 1,801.6542 | 0.180793 | -387.050885 | -387.040481 | -387.039537 | -387.089517 | 36.12 | -2,013.584765 | -2,025.720789 | -2,037.575689 | -1,875.200832 |
gdb_78176 | CC1NC(=O)C2C1N2C | 2.10771 | 1.7742 | 1.23301 | 3.9447 | 76.15 | -0.2323 | 0.0194 | 0.2517 | 1,088.0921 | 0.159909 | -419.222836 | -419.214249 | -419.213305 | -419.255886 | 32.628 | -1,824.277222 | -1,835.775069 | -1,846.443977 | -1,695.145282 |
gdb_121715 | C(CC(=O)NC=N)CO | 6.7314 | 0.55516 | 0.51778 | 6.2286 | 76.67 | -0.24 | -0.011 | 0.229 | 2,056.0314 | 0.157595 | -456.36501 | -456.354368 | -456.353424 | -456.402923 | 35.895 | -1,776.816834 | -1,787.024523 | -1,797.693431 | -1,650.480447 |
gdb_11670 | CCC12CC(C1)C2C | 3.20169 | 1.63763 | 1.36203 | 0.2477 | 82.6 | -0.2784 | 0.0924 | 0.3708 | 1,045.0073 | 0.200736 | -313.03203 | -313.023679 | -313.022735 | -313.064535 | 32.534 | -2,041.934366 | -2,056.247219 | -2,068.695743 | -1,895.717867 |
gdb_67067 | OC12C3CC1(C3)OC2=O | 3.08234 | 1.74846 | 1.46248 | 3.5776 | 65.97 | -0.2623 | -0.012 | 0.2503 | 900.0941 | 0.111523 | -457.651152 | -457.643992 | -457.643048 | -457.682422 | 28.372 | -1,490.424864 | -1,499.263956 | -1,507.56088 | -1,387.022048 |
gdb_11398 | COC1CC(O)C=C1 | 3.48923 | 1.58931 | 1.45536 | 2.4911 | 69.35 | -0.252 | -0.0001 | 0.2519 | 953.4529 | 0.15411 | -384.934488 | -384.926495 | -384.925551 | -384.967145 | 29.781 | -1,708.059418 | -1,719.041453 | -1,729.117992 | -1,588.168176 |
gdb_52826 | CC#CC1(C)NCC1=O | 2.64498 | 0.9998 | 0.93887 | 2.2091 | 82.77 | -0.2333 | -0.026 | 0.2073 | 1,390.4603 | 0.144673 | -401.918223 | -401.908187 | -401.907242 | -401.954397 | 35.103 | -1,782.076614 | -1,791.777276 | -1,801.85256 | -1,661.898601 |
gdb_68371 | CC12CC(C1)OC(=O)N2 | 2.92102 | 1.62249 | 1.25266 | 5.3959 | 71.75 | -0.2479 | 0.0541 | 0.302 | 1,025.7837 | 0.148775 | -439.126733 | -439.118984 | -439.11804 | -439.158813 | 30.707 | -1,776.242663 | -1,787.37781 | -1,797.453722 | -1,653.239604 |
gdb_110779 | CCN1C2CC(=O)CC12 | 2.61259 | 1.30951 | 1.16315 | 1.6435 | 78.7 | -0.2334 | -0.0211 | 0.2123 | 1,170.6401 | 0.170798 | -403.153456 | -403.144902 | -403.143958 | -403.186996 | 32.632 | -1,929.344819 | -1,941.752554 | -1,953.014458 | -1,794.142985 |
gdb_68438 | CC12CC(C1)CC2C=O | 2.59993 | 1.46951 | 1.15159 | 2.9446 | 82.81 | -0.2434 | -0.0199 | 0.2235 | 1,137.9877 | 0.183187 | -387.099199 | -387.09084 | -387.089896 | -387.132318 | 32.71 | -2,043.902235 | -2,057.321514 | -2,069.176415 | -1,902.058845 |
gdb_103381 | OCC1(O)C2CCC1O2 | 2.78847 | 1.49775 | 1.26856 | 3.9531 | 70.18 | -0.2416 | 0.0523 | 0.2939 | 1,052.1018 | 0.159831 | -460.125326 | -460.117243 | -460.116299 | -460.157639 | 32.223 | -1,787.288077 | -1,799.102188 | -1,809.771097 | -1,657.797829 |
gdb_44489 | O=C1OC2C3CC1C2O3 | 3.90064 | 1.6297 | 1.5015 | 2.634 | 62.96 | -0.2657 | 0.0001 | 0.2658 | 869.1563 | 0.115717 | -457.778442 | -457.772633 | -457.771689 | -457.80857 | 24.085 | -1,570.300484 | -1,579.987341 | -1,588.284265 | -1,466.181054 |
gdb_56641 | CC1(CC1O)C(N)C#N | 2.34586 | 1.32577 | 0.98813 | 2.1134 | 75.76 | -0.264 | 0.0255 | 0.2895 | 1,230.5596 | 0.158035 | -419.194717 | -419.18475 | -419.183806 | -419.229285 | 36.766 | -1,806.632296 | -1,817.264181 | -1,827.933089 | -1,678.452916 |
gdb_116342 | OCC1COCC2CC12 | 2.84014 | 1.26769 | 0.97132 | 2.5517 | 77.63 | -0.2417 | 0.0735 | 0.3152 | 1,248.4753 | 0.184414 | -424.207514 | -424.199001 | -424.198057 | -424.240658 | 32.975 | -1,975.195019 | -1,988.517035 | -2,000.371935 | -1,833.111294 |
gdb_34040 | N#CC12CC1NCCN2 | 3.02162 | 1.36184 | 1.16944 | 4.439 | 76.89 | -0.2295 | 0.0308 | 0.2604 | 1,095.6637 | 0.150554 | -398.110996 | -398.103085 | -398.10214 | -398.143415 | 30.825 | -1,742.168297 | -1,753.201788 | -1,763.277072 | -1,619.273797 |
gdb_122010 | CCCCC(O)CCC | 5.34943 | 0.48086 | 0.45848 | 1.3286 | 94.19 | -0.2597 | 0.0724 | 0.3321 | 2,549.1692 | 0.249656 | -390.71021 | -390.697999 | -390.697054 | -390.748769 | 43.468 | -2,426.289276 | -2,442.622708 | -2,458.034957 | -2,247.746651 |
gdb_81770 | CC12NC1C(O)C2(C)C | 2.08989 | 1.70701 | 1.30238 | 2.8014 | 81.55 | -0.2311 | 0.0735 | 0.3046 | 1,115.3098 | 0.192793 | -404.318655 | -404.309052 | -404.308107 | -404.352003 | 37.667 | -2,032.666058 | -2,046.192642 | -2,058.639911 | -1,883.972781 |
gdb_69080 | OC12CC1(CC=C2)C=O | 2.80095 | 1.68649 | 1.29715 | 3.0156 | 74.94 | -0.232 | -0.0318 | 0.2001 | 989.4169 | 0.135492 | -421.836605 | -421.828974 | -421.82803 | -421.868178 | 30.59 | -1,743.131523 | -1,753.452791 | -1,762.935707 | -1,626.803905 |
gdb_93867 | OC1CCC(O)C11CN1 | 2.25234 | 1.70394 | 1.11292 | 1.325 | 73.73 | -0.2396 | 0.0633 | 0.303 | 1,116.3853 | 0.172117 | -440.263829 | -440.255039 | -440.254095 | -440.297455 | 33.866 | -1,861.929017 | -1,874.188033 | -1,885.449937 | -1,726.525125 |
gdb_127285 | Cn1cc2c(n1)COC2 | 4.86895 | 1.20562 | 0.98445 | 3.2604 | 76.58 | -0.2253 | 0.0128 | 0.2381 | 1,176.9453 | 0.138296 | -418.016735 | -418.008799 | -418.007855 | -418.050442 | 28.343 | -1,695.28961 | -1,705.41886 | -1,714.901776 | -1,579.940905 |
gdb_60585 | CC(C1CC1)C1CCC1 | 2.80728 | 1.05098 | 0.81862 | 0.1185 | 92.8 | -0.2644 | 0.0865 | 0.3509 | 1,504.2981 | 0.2293 | -352.3382 | -352.328503 | -352.327559 | -352.372901 | 37.319 | -2,329.868126 | -2,346.002637 | -2,360.229521 | -2,162.531556 |
gdb_1071 | COc1ccoc1 | 7.59039 | 2.03649 | 1.62227 | 0.9543 | 55.31 | -0.2094 | 0.0248 | 0.2342 | 727.1103 | 0.102566 | -344.463291 | -344.457126 | -344.456181 | -344.493322 | 22.554 | -1,316.91235 | -1,324.59808 | -1,331.70964 | -1,231.242311 |
gdb_24231 | C1C2NC2C2=C1NC=C2 | 3.92542 | 1.54909 | 1.20814 | 1.8735 | 78.83 | -0.1894 | 0.0454 | 0.2348 | 1,006.5101 | 0.140556 | -380.879935 | -380.873387 | -380.872443 | -380.910596 | 27.258 | -1,746.122231 | -1,757.123091 | -1,766.606007 | -1,629.118158 |
gdb_77056 | NC1C(CC#N)OC1=N | 3.21719 | 1.05293 | 0.86927 | 4.624 | 71.09 | -0.2677 | 0.0013 | 0.269 | 1,293.8077 | 0.124505 | -434.070802 | -434.061803 | -434.060859 | -434.105714 | 31.56 | -1,580.612967 | -1,589.185995 | -1,598.075915 | -1,472.397785 |
gdb_52971 | CC#CC12CC1C1OC21 | 4.68959 | 0.90312 | 0.84362 | 1.9229 | 83.6 | -0.2134 | 0.0324 | 0.2457 | 1,405.1084 | 0.134045 | -384.587824 | -384.579341 | -384.578396 | -384.622871 | 31.331 | -1,723.695059 | -1,733.482317 | -1,742.964606 | -1,609.803431 |
gdb_97250 | CN=C1OCOCC1O | 2.34652 | 1.55176 | 1.02365 | 1.9991 | 71 | -0.2589 | 0.0163 | 0.2752 | 1,170.0638 | 0.14786 | -476.222624 | -476.213797 | -476.212853 | -476.256808 | 31.823 | -1,699.739276 | -1,710.197341 | -1,720.273253 | -1,577.800472 |
gdb_68968 | CC12CC=CC1(N2)C#C | 2.57838 | 1.62897 | 1.20742 | 1.909 | 83.97 | -0.2276 | -0.0017 | 0.2259 | 1,072.5801 | 0.146833 | -364.769785 | -364.761413 | -364.760469 | -364.802216 | 32.994 | -1,825.606286 | -1,836.35175 | -1,846.427662 | -1,703.33553 |
gdb_120632 | CCCC1CC1(C)OC | 4.20585 | 0.68533 | 0.65045 | 0.9898 | 90.86 | -0.2422 | 0.0868 | 0.3291 | 1,886.1559 | 0.225996 | -389.478603 | -389.467275 | -389.466331 | -389.515435 | 41.066 | -2,281.296419 | -2,296.406836 | -2,310.63372 | -2,115.041047 |
gdb_123592 | C1C2CN1C1=C2ON=C1 | 4.23453 | 1.61867 | 1.40636 | 3.2671 | 70.5 | -0.2315 | -0.0127 | 0.2188 | 899.2605 | 0.116072 | -416.707855 | -416.702015 | -416.701071 | -416.738072 | 23.987 | -1,501.80725 | -1,511.474653 | -1,519.771577 | -1,397.639501 |
gdb_71391 | CC12CC3C1C2C3(C)C | 3.06201 | 1.34847 | 1.28277 | 0.294 | 89.54 | -0.2382 | 0.0926 | 0.3308 | 1,158.8477 | 0.205057 | -351.119725 | -351.110829 | -351.109885 | -351.15227 | 36.097 | -2,193.115717 | -2,207.975758 | -2,221.01665 | -2,037.797199 |
gdb_11046 | OC1CCC2(O)CC12 | 3.88634 | 1.6895 | 1.4049 | 1.8092 | 67.09 | -0.2512 | 0.0751 | 0.3263 | 916.4203 | 0.15436 | -384.933617 | -384.926005 | -384.925061 | -384.964967 | 30.171 | -1,707.512857 | -1,718.733973 | -1,728.810513 | -1,586.801461 |
gdb_81938 | CC1=C(C)C(O)C2OC12 | 2.14991 | 1.83626 | 1.1212 | 2.2374 | 77.25 | -0.2333 | 0.0018 | 0.235 | 1,119.4728 | 0.158116 | -423.022074 | -423.013148 | -423.012204 | -423.055403 | 33.673 | -1,859.17237 | -1,870.458119 | -1,881.127027 | -1,730.575696 |
gdb_117373 | CCOC(=N)OC1CC1 | 5.15782 | 0.73349 | 0.67721 | 1.253 | 77.73 | -0.2534 | 0.0606 | 0.314 | 1,722.7133 | 0.169337 | -440.280135 | -440.270352 | -440.269408 | -440.315928 | 34.972 | -1,872.161179 | -1,883.797078 | -1,895.058982 | -1,738.117099 |
gdb_22232 | C[NH2+]CC(=NO)C([O-])=O | 2.30809 | 1.1573 | 0.83532 | 14.5872 | 71.4 | -0.1776 | -0.0153 | 0.1622 | 1,360.0395 | 0.134314 | -492.198403 | -492.188577 | -492.187633 | -492.234644 | 34.022 | -1,535.936209 | -1,544.878212 | -1,554.361128 | -1,421.665565 |
gdb_126089 | CC1OCC2=C1N=NO2 | 2.04272 | 1.82749 | 1.00748 | 2.8302 | 75.16 | -0.2422 | -0.0716 | 0.1707 | 1,115.7954 | 0.111434 | -453.943105 | -453.934737 | -453.933793 | -453.976631 | 29.705 | -1,512.752889 | -1,520.833322 | -1,529.130246 | -1,410.405544 |
gdb_85160 | CC1OC(=N)C1C(C)=O | 2.07458 | 1.6883 | 1.02164 | 1.5173 | 74 | -0.2523 | -0.0235 | 0.2289 | 1,172.8299 | 0.145525 | -439.111375 | -439.102108 | -439.101164 | -439.146056 | 33.463 | -1,766.60538 | -1,776.787968 | -1,786.86388 | -1,645.234472 |
gdb_25441 | N=C1C=CN(C=O)C=N1 | 5.10738 | 1.10296 | 0.90707 | 3.2535 | 79.28 | -0.2391 | -0.0648 | 0.1742 | 1,185.7951 | 0.103399 | -432.920704 | -432.913542 | -432.912597 | -432.952675 | 26.636 | -1,486.767741 | -1,494.716398 | -1,502.419698 | -1,390.078017 |
gdb_89999 | CC1OC2(CCC2)C=C1 | 3.77857 | 1.15367 | 1.0735 | 1.196 | 85.63 | -0.225 | 0.0175 | 0.2425 | 1,238.1828 | 0.182649 | -387.094977 | -387.086533 | -387.085589 | -387.128073 | 33.133 | -2,041.252892 | -2,054.618833 | -2,066.473733 | -1,899.395069 |
gdb_78557 | CC1C2C3(CC3)OC12C | 2.49922 | 1.54988 | 1.16848 | 1.4305 | 83.77 | -0.2211 | 0.0811 | 0.3022 | 1,157.2785 | 0.180643 | -387.043197 | -387.034183 | -387.033238 | -387.076313 | 35.164 | -2,008.760475 | -2,021.768737 | -2,033.62301 | -1,866.915204 |
gdb_94285 | CC1CCC11C2COC12 | 2.8746 | 1.42071 | 1.19234 | 1.5591 | 82.2 | -0.2272 | 0.0772 | 0.3043 | 1,133.7882 | 0.182721 | -387.032266 | -387.023941 | -387.022996 | -387.065089 | 32.542 | -2,001.901175 | -2,015.34179 | -2,027.196062 | -1,859.872043 |
gdb_27565 | Cc1cc(cnc1)C#C | 3.42948 | 1.19919 | 0.89342 | 2.2338 | 89.72 | -0.2406 | -0.04 | 0.2005 | 1,260.3583 | 0.124761 | -363.64864 | -363.640422 | -363.639477 | -363.68215 | 30.435 | -1,749.929328 | -1,758.994323 | -1,767.883616 | -1,641.706616 |
gdb_74843 | CC1=CC2CC2C1(C)C | 2.17922 | 1.67595 | 1.31343 | 0.2128 | 90.89 | -0.2162 | 0.0294 | 0.2455 | 1,133.6429 | 0.205307 | -351.168625 | -351.159359 | -351.158415 | -351.201638 | 36.939 | -2,223.800907 | -2,238.428769 | -2,251.469662 | -2,068.776064 |
gdb_32965 | [NH3+]CCC1=NC=C([O-])O1 | 3.57498 | 0.90353 | 0.74571 | 5.5929 | 77.65 | -0.1838 | -0.0091 | 0.1746 | 1,472.9381 | 0.135378 | -455.157264 | -455.148084 | -455.14714 | -455.191835 | 33.15 | -1,646.796969 | -1,656.144971 | -1,665.627887 | -1,531.734409 |
gdb_78033 | CC1COC2(C)C(O)C12 | 2.50345 | 1.47202 | 1.31188 | 1.2033 | 77.72 | -0.2318 | 0.077 | 0.3088 | 1,114.6957 | 0.181931 | -424.217965 | -424.208727 | -424.207783 | -424.251432 | 35.29 | -1,981.753116 | -1,994.620188 | -2,006.475088 | -1,839.872076 |
gdb_26697 | Cc1c(c([nH]c1O)O)O | 2.30226 | 1.56855 | 0.94073 | 1.6502 | 67.9 | -0.1573 | 0.051 | 0.2083 | 1,178.6741 | 0.121754 | -475.042912 | -475.032753 | -475.031809 | -475.077623 | 35.825 | -1,587.310998 | -1,595.156116 | -1,604.046036 | -1,479.073854 |
gdb_59522 | CC(O)C1CC2(C)NC12 | 3.66878 | 1.00133 | 0.88265 | 2.5944 | 83.03 | -0.2194 | 0.0743 | 0.2937 | 1,407.3377 | 0.193013 | -404.310232 | -404.300528 | -404.299583 | -404.344459 | 37.036 | -2,027.38055 | -2,040.843756 | -2,053.291024 | -1,879.238853 |
gdb_102498 | COC(CO)C(C)(C)C | 1.87306 | 1.36432 | 1.04038 | 2.0819 | 84.97 | -0.2475 | 0.0657 | 0.3132 | 1,346.4563 | 0.22575 | -426.620699 | -426.609159 | -426.608214 | -426.656981 | 42.757 | -2,233.787085 | -2,248.763843 | -2,262.990099 | -2,066.93056 |
gdb_72373 | OC12CC=CC1OC2=N | 2.63879 | 1.70956 | 1.4127 | 1.5557 | 70.33 | -0.262 | -0.0078 | 0.2542 | 958.4737 | 0.124724 | -437.890592 | -437.882843 | -437.881899 | -437.923035 | 29.358 | -1,628.40468 | -1,637.762722 | -1,646.652642 | -1,519.000369 |
gdb_118051 | CCC(C)C(C)CCO | 3.27354 | 0.68109 | 0.5931 | 1.3518 | 93.06 | -0.261 | 0.0814 | 0.3425 | 1,981.9573 | 0.249932 | -390.696101 | -390.684009 | -390.683064 | -390.733947 | 43.892 | -2,417.435752 | -2,433.843857 | -2,449.256106 | -2,238.445712 |
gdb_44612 | O=C1NC2C3OCC1C23 | 2.94077 | 1.95784 | 1.54526 | 3.496 | 66.75 | -0.2318 | 0.0205 | 0.2523 | 868.2169 | 0.127752 | -437.906362 | -437.900017 | -437.899073 | -437.936986 | 25.96 | -1,638.300497 | -1,648.539562 | -1,657.429482 | -1,527.754747 |
gdb_85446 | CC1OC(=N)CC11CN1 | 2.59828 | 1.47923 | 1.11871 | 4.0463 | 76.95 | -0.2517 | 0.0295 | 0.2813 | 1,134.6924 | 0.160211 | -419.206647 | -419.198329 | -419.197385 | -419.239672 | 32.059 | -1,814.118479 | -1,825.785126 | -1,836.454034 | -1,684.970852 |
gdb_73541 | CC12COCC11CN2C1 | 2.54097 | 1.91148 | 1.55251 | 1.3076 | 78.49 | -0.223 | 0.0735 | 0.2965 | 955.2583 | 0.172658 | -403.036569 | -403.029037 | -403.028093 | -403.068281 | 30.622 | -1,855.997174 | -1,869.046224 | -1,880.308128 | -1,719.648254 |
gdb_114285 | CCC1CC2C(C#C)C12 | 2.2491 | 1.38718 | 1.04825 | 0.8194 | 88.23 | -0.2414 | 0.049 | 0.2904 | 1,249.3561 | 0.181686 | -349.895798 | -349.886657 | -349.885713 | -349.929624 | 35.237 | -2,052.942129 | -2,065.871325 | -2,077.726225 | -1,911.798412 |
gdb_27464 | OC1=NC(=N)C=NC=C1 | 2.4642 | 1.78098 | 1.11705 | 2.4315 | 75.39 | -0.2469 | -0.0773 | 0.1695 | 1,026.9496 | 0.103089 | -432.891698 | -432.88453 | -432.883586 | -432.92352 | 27.291 | -1,468.566215 | -1,476.511107 | -1,484.215035 | -1,371.782992 |
gdb_40228 | C1NC11COCC11CN1 | 2.10872 | 2.03319 | 1.2695 | 2.9053 | 74.66 | -0.2439 | 0.0464 | 0.2903 | 1,030.6518 | 0.160963 | -419.144641 | -419.136713 | -419.135769 | -419.17772 | 30.617 | -1,775.209156 | -1,787.120532 | -1,797.78944 | -1,646.095414 |
gdb_56046 | CC(=O)CN=C(C=O)N | 3.63406 | 0.88837 | 0.81668 | 2.3763 | 75.12 | -0.2372 | -0.0672 | 0.17 | 1,421.9821 | 0.133843 | -455.180924 | -455.171339 | -455.170395 | -455.216035 | 33.988 | -1,661.643832 | -1,670.737692 | -1,680.220608 | -1,546.920127 |
gdb_101803 | NC(=O)NCC(O)CO | 4.671 | 0.64296 | 0.58276 | 2.8656 | 69.47 | -0.2475 | 0.0507 | 0.2982 | 1,837.3692 | 0.158715 | -493.512035 | -493.501737 | -493.500793 | -493.548359 | 37.062 | -1,732.400492 | -1,742.823416 | -1,753.492324 | -1,604.810969 |
gdb_93515 | CC1COC(=O)NC1C | 2.37358 | 1.50021 | 1.12653 | 5.331 | 75.29 | -0.2492 | 0.0505 | 0.2997 | 1,154.6657 | 0.172073 | -440.345831 | -440.336869 | -440.335925 | -440.379452 | 33.783 | -1,913.38601 | -1,925.537094 | -1,936.798998 | -1,777.978981 |
gdb_37320 | C1C2C1C1NC1C1NC21 | 2.30708 | 2.30707 | 1.48338 | 2.3836 | 77.49 | -0.2273 | 0.0581 | 0.2854 | 932.4964 | 0.163697 | -382.008781 | -382.002196 | -382.001252 | -382.039346 | 28.37 | -1,826.631636 | -1,839.386384 | -1,850.055292 | -1,696.19636 |
gdb_13327 | C1COC(=N1)NC=O | 5.60063 | 1.38487 | 1.12597 | 4.3468 | 61.34 | -0.2419 | -0.0097 | 0.2322 | 998.1693 | 0.108597 | -415.896829 | -415.889449 | -415.888505 | -415.929692 | 25.179 | -1,387.562334 | -1,395.373566 | -1,403.078121 | -1,293.926068 |
gdb_41122 | C1CC23C=CC4C2N1C34 | 3.83142 | 1.94364 | 1.53336 | 1.4273 | 78.59 | -0.2254 | -0.0017 | 0.2237 | 876.0875 | 0.150908 | -364.737576 | -364.731646 | -364.730701 | -364.767369 | 26.216 | -1,805.394849 | -1,817.67269 | -1,827.747974 | -1,681.468724 |
gdb_69735 | OC12CC1C1C3OC1C23 | 3.71006 | 1.58106 | 1.39633 | 2.1594 | 70.25 | -0.2292 | 0.0712 | 0.3004 | 936.0305 | 0.136701 | -421.732337 | -421.725743 | -421.724799 | -421.76286 | 27.991 | -1,677.702415 | -1,688.67441 | -1,698.157326 | -1,560.715912 |
gdb_76801 | OC1C(O)C2(CC2)C1O | 2.21915 | 1.66847 | 1.19256 | 2.0563 | 70.98 | -0.2482 | 0.0459 | 0.2942 | 1,085.5301 | 0.158778 | -460.127823 | -460.119101 | -460.118157 | -460.161554 | 33.902 | -1,788.854967 | -1,800.2681 | -1,810.937008 | -1,660.254527 |
gdb_37128 | C1C2C1C13CC21COC3 | 3.7062 | 1.55292 | 1.47534 | 1.6013 | 76.99 | -0.2026 | 0.0675 | 0.2701 | 958.9865 | 0.161494 | -385.810765 | -385.803991 | -385.803046 | -385.841404 | 28.752 | -1,863.249924 | -1,875.8867 | -1,886.55498 | -1,733.221274 |
gdb_97840 | CC1COC1C#CCO | 3.64339 | 0.72378 | 0.64809 | 1.7112 | 81.42 | -0.2495 | 0.0198 | 0.2693 | 1,743.7647 | 0.157432 | -422.968314 | -422.95822 | -422.957276 | -423.005765 | 34.749 | -1,825.437486 | -1,835.990305 | -1,846.659213 | -1,699.427404 |
gdb_34679 | N#CC1C2C1N1CC2C1 | 5.14968 | 1.10476 | 1.09846 | 4.5631 | 77.05 | -0.2466 | 0.0213 | 0.2679 | 1,120.4863 | 0.139237 | -380.810502 | -380.803854 | -380.80291 | -380.841523 | 27.101 | -1,702.552399 | -1,713.490508 | -1,722.973424 | -1,585.774229 |
gdb_98851 | COC(=O)C1CCC1O | 3.08011 | 1.13667 | 0.97316 | 2.716 | 72.41 | -0.2537 | 0.0011 | 0.2548 | 1,275.7622 | 0.15889 | -460.186056 | -460.176883 | -460.175939 | -460.220848 | 33.235 | -1,825.396698 | -1,836.526825 | -1,847.195733 | -1,697.462046 |
gdb_76061 | OC1C(C#N)C11CCC1 | 2.69366 | 1.25157 | 1.11241 | 3.9989 | 77.64 | -0.2662 | 0.025 | 0.2912 | 1,169.56 | 0.147182 | -401.934592 | -401.925781 | -401.924837 | -401.968431 | 32.51 | -1,792.348309 | -1,802.817669 | -1,812.893581 | -1,670.705062 |
gdb_2241 | CC12CC1OCO2 | 4.71985 | 2.80392 | 2.25394 | 1.1156 | 56.16 | -0.2269 | 0.0924 | 0.3193 | 635.958 | 0.125137 | -345.632414 | -345.626092 | -345.625148 | -345.662221 | 24.05 | -1,422.695935 | -1,432.060252 | -1,440.358431 | -1,323.514372 |
gdb_67261 | CC12C3CC1N1C3CC21 | 2.65237 | 2.15947 | 1.70608 | 1.7818 | 81.15 | -0.2185 | 0.0956 | 0.3141 | 902.0348 | 0.173891 | -365.955877 | -365.949216 | -365.948272 | -365.986373 | 28.565 | -1,942.038071 | -1,955.634309 | -1,966.896213 | -1,805.182123 |
gdb_9623 | CC1(CO)NC1C=O | 3.21935 | 1.38604 | 1.17276 | 4.5758 | 66.5 | -0.2413 | -0.021 | 0.2203 | 1,059.5969 | 0.139906 | -400.97997 | -400.971008 | -400.970063 | -401.013573 | 31.728 | -1,587.995611 | -1,597.480409 | -1,606.963325 | -1,475.075366 |
gdb_19915 | COC1C2C3OC3C12 | 4.04535 | 1.89662 | 1.67169 | 2.4261 | 63.83 | -0.221 | 0.0528 | 0.2738 | 823.4615 | 0.129006 | -383.629473 | -383.622314 | -383.62137 | -383.661194 | 26.864 | -1,517.00238 | -1,526.730652 | -1,535.6212 | -1,409.894751 |
gdb_127903 | CN=C1NC(=N)ON=C1 | 3.8214 | 1.18654 | 0.91048 | 2.6783 | 77.48 | -0.2464 | -0.0701 | 0.1764 | 1,223.9262 | 0.112755 | -450.105033 | -450.096781 | -450.095837 | -450.138601 | 29.732 | -1,453.489057 | -1,461.641653 | -1,469.938577 | -1,350.807876 |
gdb_123967 | C1c2c(nn[nH]2)NC=N1 | 3.87653 | 1.64671 | 1.16576 | 1.7634 | 68.53 | -0.21 | -0.0068 | 0.2032 | 957.5529 | 0.105604 | -429.054666 | -429.048071 | -429.047127 | -429.085875 | 25.153 | -1,409.954992 | -1,418.258819 | -1,425.962747 | -1,312.426916 |
gdb_77408 | CC12C3OC3C1(C)C2O | 2.45581 | 1.58393 | 1.33653 | 0.8044 | 74.89 | -0.2487 | 0.0521 | 0.3008 | 1,048.2439 | 0.156481 | -422.966709 | -422.957378 | -422.956433 | -423.000603 | 34.514 | -1,824.430334 | -1,835.461942 | -1,846.130223 | -1,696.188202 |
gdb_90262 | CN1CC23CCN2CC13 | 3.75429 | 1.34885 | 1.15344 | 2.0407 | 83.68 | -0.2059 | 0.0783 | 0.2843 | 1,141.4368 | 0.183464 | -383.189959 | -383.181947 | -383.181003 | -383.222331 | 31.69 | -1,939.979842 | -1,953.61624 | -1,965.47114 | -1,797.307513 |
gdb_2727 | CCOCCOC | 13.92568 | 0.83027 | 0.80335 | 0.136 | 66.22 | -0.2497 | 0.0864 | 0.3361 | 1,453.3778 | 0.169159 | -348.035847 | -348.026493 | -348.025549 | -348.070595 | 30.882 | -1,675.168533 | -1,686.184454 | -1,696.854617 | -1,552.345569 |
gdb_41692 | C1CC2C3CC(C3)CC12 | 2.86093 | 1.68402 | 1.41832 | 0.11 | 87.32 | -0.2632 | 0.0808 | 0.3439 | 1,037.0612 | 0.210496 | -351.148044 | -351.140937 | -351.139993 | -351.179141 | 30.637 | -2,210.886144 | -2,226.868799 | -2,239.909691 | -2,054.658994 |
gdb_76042 | CN1C(C#N)C1(C)C=O | 2.67889 | 1.18261 | 1.04965 | 2.2622 | 75.41 | -0.2588 | -0.0497 | 0.2091 | 1,194.5352 | 0.132936 | -418.000582 | -417.990887 | -417.989943 | -418.035231 | 34.015 | -1,685.153457 | -1,694.178919 | -1,703.661835 | -1,570.395866 |
gdb_36131 | N#CCC12CC1OC=N2 | 4.1903 | 1.18754 | 1.0608 | 2.6033 | 68.08 | -0.2625 | -0.0026 | 0.2599 | 1,096.1519 | 0.113704 | -416.816542 | -416.809156 | -416.808212 | -416.848945 | 27.658 | -1,570.00932 | -1,578.706595 | -1,587.003519 | -1,467.213306 |
gdb_17098 | O=CC1CC2CC1C2 | 4.64905 | 1.47783 | 1.42077 | 3.0819 | 72.06 | -0.2438 | -0.0189 | 0.2249 | 933.8208 | 0.155836 | -347.804428 | -347.797661 | -347.796717 | -347.835729 | 26.46 | -1,763.12145 | -1,774.873438 | -1,784.949978 | -1,642.635329 |
gdb_92676 | CC1CC=C(C#C)C1C | 3.16029 | 1.15339 | 0.93015 | 0.7487 | 93.96 | -0.2234 | -0.0143 | 0.2091 | 1,320.1939 | 0.181623 | -349.950415 | -349.941009 | -349.940064 | -349.984154 | 36.307 | -2,087.214788 | -2,099.977694 | -2,111.831966 | -1,946.016478 |
gdb_108229 | CCC12COC1(C)C2C | 2.12365 | 1.41633 | 1.11124 | 1.8359 | 86.22 | -0.219 | 0.0719 | 0.2908 | 1,263.696 | 0.203809 | -388.264095 | -388.253977 | -388.253033 | -388.298815 | 37.894 | -2,147.033339 | -2,161.125936 | -2,174.166828 | -1,992.823629 |
gdb_37146 | C1C2C1C13CC4C1C2N34 | 3.93457 | 1.88483 | 1.64967 | 1.6044 | 78.77 | -0.225 | 0.0794 | 0.3044 | 859.2239 | 0.150663 | -364.685724 | -364.67997 | -364.679026 | -364.715331 | 25.834 | -1,772.857252 | -1,785.245535 | -1,795.321447 | -1,648.81441 |
gdb_29082 | CC1=CNC(=N)C(=O)O1 | 3.12095 | 1.46014 | 1.00093 | 4.7888 | 74.16 | -0.2122 | -0.0462 | 0.166 | 1,125.5064 | 0.113435 | -454.000888 | -453.992896 | -453.991952 | -454.033528 | 29.824 | -1,549.012242 | -1,557.328618 | -1,565.625542 | -1,446.108923 |
gdb_107746 | CC12C3CC1(CO)OC23 | 2.84853 | 1.4096 | 1.25304 | 2.4914 | 74.72 | -0.231 | 0.0631 | 0.294 | 1,090.4043 | 0.158502 | -422.959891 | -422.951467 | -422.950523 | -422.992866 | 32.402 | -1,820.151978 | -1,831.752737 | -1,842.421645 | -1,691.333165 |
gdb_53580 | CC#CCC1CC1(C)C | 4.30784 | 0.63677 | 0.60691 | 0.1178 | 96.18 | -0.2372 | 0.064 | 0.3013 | 1,971.6197 | 0.202774 | -351.13095 | -351.119717 | -351.118773 | -351.168926 | 40.057 | -2,200.159506 | -2,213.553058 | -2,226.59395 | -2,048.248989 |
gdb_46602 | O=C1OCC23CC12OC3 | 2.80835 | 1.86325 | 1.47766 | 4.9425 | 63.88 | -0.2604 | -0.0087 | 0.2517 | 894.7083 | 0.113783 | -457.731986 | -457.725262 | -457.724317 | -457.763087 | 26.255 | -1,541.148926 | -1,550.261612 | -1,558.557908 | -1,437.640062 |
gdb_24999 | O=C1OC2=C(OCO2)O1 | 5.01618 | 1.38905 | 1.11078 | 4.0546 | 52.77 | -0.2166 | -0.0214 | 0.1952 | 965.935 | 0.066118 | -529.619161 | -529.612747 | -529.611802 | -529.65015 | 23.661 | -1,197.683758 | -1,203.435505 | -1,209.359818 | -1,120.334488 |
gdb_117737 | CNCC(O)(C=O)C#N | 2.28084 | 1.11779 | 0.9679 | 5.3228 | 70.55 | -0.2681 | -0.051 | 0.2171 | 1,304.4404 | 0.133381 | -455.142613 | -455.1326 | -455.131656 | -455.178306 | 34.622 | -1,637.603335 | -1,646.428621 | -1,655.911537 | -1,523.24484 |
gdb_125011 | Cc1c(c(n[nH]1)C#C)N | 3.37027 | 1.28318 | 0.93649 | 3.1071 | 82.77 | -0.1996 | 0 | 0.1996 | 1,207.0606 | 0.124459 | -396.922042 | -396.912961 | -396.912017 | -396.955688 | 33.294 | -1,623.940581 | -1,632.462781 | -1,641.352701 | -1,515.186996 |
gdb_95662 | CC1CCOC(=O)C=C1 | 2.9443 | 1.25163 | 0.98012 | 5.1214 | 79.44 | -0.2589 | -0.0391 | 0.2199 | 1,235.6036 | 0.160424 | -423.070462 | -423.062093 | -423.061148 | -423.103666 | 31.772 | -1,889.536276 | -1,901.171547 | -1,911.839828 | -1,760.861163 |
gdb_14124 | CC(C)C12CC1OC2 | 3.69094 | 1.55416 | 1.33366 | 1.944 | 74.17 | -0.2281 | 0.0716 | 0.2997 | 1,009.831 | 0.176047 | -348.964882 | -348.956526 | -348.955581 | -348.9976 | 31.759 | -1,863.465159 | -1,875.997141 | -1,887.259045 | -1,730.497257 |
gdb_9988 | N=COC(C#C)C#N | 2.93869 | 1.47978 | 1.02504 | 3.6796 | 63.82 | -0.2902 | -0.0287 | 0.2615 | 1,066.0604 | 0.081119 | -377.471135 | -377.462821 | -377.461876 | -377.505054 | 27.934 | -1,257.45399 | -1,262.902651 | -1,269.420587 | -1,178.107359 |
gdb_39745 | C1CC11C2C3CCC1N23 | 3.12979 | 1.64177 | 1.46525 | 1.6705 | 81.35 | -0.2223 | 0.0867 | 0.309 | 987.9393 | 0.173772 | -365.968607 | -365.961574 | -365.96063 | -365.999754 | 29.316 | -1,950.026261 | -1,963.389065 | -1,974.650969 | -1,813.578821 |
gdb_78199 | CN1C2C(O)C2C1C#N | 2.26485 | 1.6689 | 1.4446 | 4.6879 | 72.52 | -0.2224 | 0.0143 | 0.2366 | 994.463 | 0.135492 | -417.955757 | -417.947253 | -417.946309 | -417.988615 | 31.74 | -1,657.025366 | -1,666.798191 | -1,676.281107 | -1,541.143906 |
gdb_44148 | O=C1NC2C(C12)N1CC1 | 4.56143 | 1.02161 | 0.93223 | 3.4983 | 74.78 | -0.2336 | 0.0111 | 0.2446 | 1,249.4044 | 0.136577 | -417.955129 | -417.947492 | -417.946548 | -417.987605 | 29.392 | -1,656.63129 | -1,666.948166 | -1,676.431082 | -1,540.510122 |
gdb_73358 | CC12CCC3C1N3CC2 | 2.40951 | 1.89504 | 1.54669 | 1.585 | 83.49 | -0.2193 | 0.08 | 0.2993 | 1,000.2956 | 0.197586 | -367.215016 | -367.207487 | -367.206543 | -367.246562 | 31.452 | -2,104.307506 | -2,119.136171 | -2,131.584067 | -1,954.739481 |
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