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_102866 | OCC(CC=O)NC=O | 1.90886 | 1.26256 | 0.87904 | 5.8585 | 70.2 | -0.2439 | -0.0155 | 0.2284 | 1,331.3421 | 0.145161 | -476.249078 | -476.238855 | -476.23791 | -476.285935 | 34.788 | -1,716.339399 | -1,725.921461 | -1,735.996746 | -1,596.077927 |
gdb_15901 | CC1CC(C)C1CO | 2.52468 | 1.76191 | 1.17909 | 1.2398 | 78.1 | -0.2596 | 0.0745 | 0.3341 | 1,102.9626 | 0.199433 | -350.19569 | -350.186305 | -350.18536 | -350.229271 | 35.096 | -2,007.956636 | -2,021.620017 | -2,034.067913 | -1,862.159313 |
gdb_1555 | OCCC(O)C#N | 5.80938 | 1.29599 | 1.11153 | 3.9866 | 54.36 | -0.2801 | 0.0093 | 0.2894 | 993.5637 | 0.111993 | -361.711483 | -361.703327 | -361.702383 | -361.744271 | 27.734 | -1,323.708273 | -1,331.032558 | -1,338.737741 | -1,232.774688 |
gdb_118147 | CCCC(C)C1COC1 | 3.14906 | 0.76425 | 0.65101 | 1.9998 | 89.05 | -0.2412 | 0.0735 | 0.3146 | 1,813.3985 | 0.227998 | -389.479339 | -389.468639 | -389.467695 | -389.515949 | 38.606 | -2,281.758266 | -2,297.262758 | -2,311.489642 | -2,115.363587 |
gdb_48721 | O=CC12CC3OC3C1O2 | 3.90665 | 1.34951 | 1.16027 | 2.385 | 65.23 | -0.2616 | -0.0443 | 0.2173 | 1,021.2387 | 0.111797 | -457.733036 | -457.725976 | -457.725032 | -457.764632 | 27.116 | -1,541.807811 | -1,550.709653 | -1,559.006577 | -1,438.609563 |
gdb_90580 | CC1CN2C1=NCC2=O | 3.40324 | 1.34047 | 1.03886 | 3.7008 | 75.41 | -0.2405 | -0.0111 | 0.2294 | 1,146.6296 | 0.137073 | -418.031986 | -418.023991 | -418.023046 | -418.065118 | 29.373 | -1,704.859749 | -1,714.951977 | -1,724.434265 | -1,589.150227 |
gdb_110345 | OCC1C2C(O)C(=N)N12 | 2.32491 | 1.49071 | 1.37468 | 5.0076 | 69.14 | -0.2547 | -0.0116 | 0.2432 | 1,032.3768 | 0.135828 | -455.08114 | -455.072612 | -455.071668 | -455.114385 | 31.87 | -1,599.028474 | -1,608.785611 | -1,618.268527 | -1,483.133837 |
gdb_2671 | COCC#CC#N | 22.46724 | 0.86055 | 0.83756 | 5.5737 | 65.18 | -0.2798 | -0.0517 | 0.2281 | 1,274.1931 | 0.088748 | -323.344105 | -323.336471 | -323.335527 | -323.376365 | 24.905 | -1,230.193744 | -1,236.069111 | -1,242.588302 | -1,152.55582 |
gdb_87172 | OC1CC1(O)C1COC1 | 3.49726 | 1.09255 | 0.97865 | 2.6051 | 70.74 | -0.2401 | 0.0592 | 0.2993 | 1,239.1469 | 0.157735 | -460.108177 | -460.099146 | -460.098202 | -460.142451 | 33.722 | -1,776.526925 | -1,787.746158 | -1,798.415066 | -1,648.267223 |
gdb_62403 | OC1(C#N)C2CCC1O2 | 3.22812 | 1.52387 | 1.31503 | 3.7287 | 68.67 | -0.2735 | 0.0086 | 0.2821 | 978.6757 | 0.124892 | -437.871699 | -437.864108 | -437.863164 | -437.9035 | 29.41 | -1,616.549153 | -1,626.006341 | -1,634.896261 | -1,506.74198 |
gdb_71088 | OC12CC3C(C1)C(=O)C23 | 3.04784 | 1.58913 | 1.43174 | 3.8288 | 71.7 | -0.2343 | -0.0054 | 0.2289 | 952.4086 | 0.13698 | -421.80787 | -421.800785 | -421.799841 | -421.839164 | 28.7 | -1,725.100052 | -1,735.76394 | -1,745.246856 | -1,608.597359 |
gdb_31878 | CCc1ccc([nH]1)C#C | 3.86577 | 0.9547 | 0.80513 | 1.989 | 93.39 | -0.1934 | 0.0026 | 0.196 | 1,437.9682 | 0.147622 | -364.832482 | -364.823475 | -364.822531 | -364.866668 | 33.709 | -1,864.949218 | -1,875.296214 | -1,885.372126 | -1,743.77974 |
gdb_72131 | CC12CC3OC1CC23C | 2.11068 | 1.96259 | 1.71498 | 1.7741 | 81.62 | -0.2334 | 0.0852 | 0.3186 | 980.1496 | 0.183092 | -387.061847 | -387.053925 | -387.052981 | -387.093521 | 32.531 | -2,020.463518 | -2,034.15702 | -2,046.01192 | -1,877.713378 |
gdb_107738 | COC12CC3=CCC1C23 | 3.38047 | 1.42202 | 1.26395 | 1.537 | 82.76 | -0.2084 | -0.0327 | 0.1758 | 1,064.2784 | 0.158834 | -385.774996 | -385.767178 | -385.766234 | -385.807177 | 30.831 | -1,840.804554 | -1,852.786211 | -1,863.455119 | -1,711.743523 |
gdb_12939 | CC1C2CC(=O)C12O | 2.64848 | 2.07764 | 1.66269 | 3.4433 | 65.54 | -0.2336 | -0.0115 | 0.2221 | 859.0742 | 0.128855 | -383.726344 | -383.718419 | -383.717475 | -383.758361 | 29.484 | -1,577.789804 | -1,587.037404 | -1,595.927952 | -1,470.867918 |
gdb_42075 | C1CCC#CCC=CC1 | 2.33668 | 1.56812 | 1.0578 | 0.8728 | 89.97 | -0.2288 | 0.0155 | 0.2443 | 1,193.5167 | 0.184726 | -349.929765 | -349.921276 | -349.920332 | -349.962435 | 33.458 | -2,074.256727 | -2,087.595059 | -2,099.449959 | -1,932.38761 |
gdb_86887 | CC1OC(CC1O)C#C | 3.24631 | 1.13297 | 0.93762 | 2.743 | 78.3 | -0.2455 | 0.0369 | 0.2824 | 1,279.0518 | 0.15748 | -422.995491 | -422.986156 | -422.985212 | -423.029813 | 34.968 | -1,842.491298 | -1,853.520396 | -1,864.189304 | -1,714.51774 |
gdb_68919 | CC12CC1(C)CCCC2 | 2.17096 | 1.65308 | 1.16952 | 0.1579 | 92.23 | -0.2474 | 0.0832 | 0.3305 | 1,207.9956 | 0.230503 | -352.374083 | -352.36488 | -352.363936 | -352.407109 | 37.288 | -2,352.385031 | -2,368.829532 | -2,383.056416 | -2,183.997384 |
gdb_96982 | CN=C1OC2CC2C1O | 2.7108 | 1.51472 | 1.10967 | 1.9734 | 74.08 | -0.2512 | 0.0143 | 0.2655 | 1,121.1738 | 0.147736 | -439.079079 | -439.070642 | -439.069698 | -439.112493 | 31.498 | -1,746.339349 | -1,757.04277 | -1,767.118682 | -1,624.173387 |
gdb_26086 | CC(C)(C)c1ccc[nH]1 | 3.03455 | 1.20394 | 1.06515 | 1.7465 | 88.64 | -0.1941 | 0.0503 | 0.2444 | 1,258.0818 | 0.194285 | -367.262566 | -367.25308 | -367.252136 | -367.296466 | 37.022 | -2,134.145559 | -2,147.746189 | -2,160.194085 | -1,986.05469 |
gdb_22957 | CC#CC1OCC1=NO | 2.83158 | 0.89227 | 0.72675 | 1.4745 | 78.77 | -0.252 | -0.0055 | 0.2465 | 1,552.823 | 0.121201 | -437.786196 | -437.77653 | -437.775585 | -437.822924 | 32.957 | -1,562.895251 | -1,571.050358 | -1,579.93965 | -1,456.179815 |
gdb_7630 | CC(C)C1CC(=N)O1 | 4.15022 | 1.30686 | 1.26536 | 2.8419 | 72.81 | -0.2588 | 0.0298 | 0.2886 | 1,065.4792 | 0.164859 | -365.074992 | -365.066481 | -365.065537 | -365.108123 | 31.546 | -1,783.956004 | -1,795.501542 | -1,806.171077 | -1,657.624637 |
gdb_44431 | O=C1OC2C3CC12NC3 | 3.61148 | 1.51092 | 1.47245 | 5.1303 | 69.39 | -0.2387 | 0.0047 | 0.2433 | 929.0739 | 0.126143 | -437.79267 | -437.78614 | -437.785196 | -437.823403 | 26.733 | -1,566.957744 | -1,577.080719 | -1,585.970639 | -1,456.480392 |
gdb_132590 | Cc1c(nc(cn1)F)N | 3.14282 | 1.38832 | 0.96933 | 3.1241 | 73.15 | -0.2221 | -0.0343 | 0.1878 | 1,131.7081 | 0.113152 | -458.161024 | -458.15324 | -458.152296 | -458.19312 | 29.838 | -1,540.668254 | -1,549.115153 | -1,557.412077 | -1,437.458712 |
gdb_44353 | O=C1OC2C3CC(=C1)C23 | 3.92832 | 1.59307 | 1.2988 | 4.7256 | 72.26 | -0.2454 | -0.0633 | 0.1821 | 938.0544 | 0.113614 | -420.569301 | -420.562899 | -420.561954 | -420.599996 | 25.973 | -1,575.738477 | -1,585.053849 | -1,593.350145 | -1,472.230868 |
gdb_22715 | ON=C1CC2(OC12)C#C | 4.80203 | 0.95801 | 0.87246 | 1.7835 | 75.61 | -0.2495 | -0.0167 | 0.2329 | 1,273.4896 | 0.098008 | -436.558483 | -436.550358 | -436.549414 | -436.591239 | 30.686 | -1,420.345914 | -1,427.690907 | -1,435.394835 | -1,324.508974 |
gdb_39438 | C1C2OCCC3COC123 | 2.48253 | 1.94484 | 1.33423 | 1.9026 | 74.37 | -0.2217 | 0.0726 | 0.2943 | 990.416 | 0.161124 | -422.988281 | -422.981069 | -422.980125 | -423.01967 | 29.302 | -1,837.966958 | -1,850.328258 | -1,860.997166 | -1,708.152917 |
gdb_41251 | C1C2C3CC4(COC24)N13 | 2.99127 | 2.14437 | 1.76424 | 1.7516 | 74.36 | -0.2336 | 0.0661 | 0.2997 | 838.2661 | 0.150935 | -401.847001 | -401.841032 | -401.840088 | -401.876907 | 25.987 | -1,737.384168 | -1,749.636909 | -1,759.712821 | -1,613.272928 |
gdb_128885 | c1c2n(nc1C#N)CC2 | 6.59806 | 1.05652 | 0.9214 | 7.4706 | 77.6 | -0.2582 | -0.0246 | 0.2336 | 1,188.1742 | 0.103923 | -395.730164 | -395.723189 | -395.722245 | -395.761896 | 25.736 | -1,503.878029 | -1,511.944657 | -1,519.648585 | -1,407.294354 |
gdb_34736 | N#CC1C2C3CN=C1N23 | 3.64639 | 1.54418 | 1.33354 | 4.0157 | 70.63 | -0.2637 | -0.0739 | 0.1898 | 933.0887 | 0.102318 | -395.629999 | -395.623484 | -395.62254 | -395.66099 | 25.302 | -1,441.02359 | -1,449.378873 | -1,457.082801 | -1,343.974931 |
gdb_61484 | CC(OC(C)C#N)C#N | 2.47357 | 0.96685 | 0.91164 | 4.8908 | 74.03 | -0.3081 | -0.0118 | 0.2962 | 1,380.132 | 0.133322 | -418.02321 | -418.0132 | -418.012256 | -418.059207 | 34.643 | -1,699.35273 | -1,708.180527 | -1,717.663443 | -1,585.441022 |
gdb_131351 | C#CCc1cc(n[nH]1)O | 5.92761 | 0.90455 | 0.78857 | 2.18 | 72.95 | -0.2188 | 0.0274 | 0.2461 | 1,357.1285 | 0.112828 | -416.797619 | -416.78927 | -416.788326 | -416.831649 | 30.948 | -1,558.134967 | -1,566.227951 | -1,574.524875 | -1,456.35991 |
gdb_105825 | OCC12C(O)C1C1NC21 | 2.52257 | 1.44035 | 1.22815 | 2.7761 | 71.44 | -0.2192 | 0.0558 | 0.275 | 1,082.856 | 0.147671 | -438.982764 | -438.974744 | -438.9738 | -439.015358 | 31.609 | -1,685.90082 | -1,696.865912 | -1,706.941824 | -1,563.2203 |
gdb_107844 | CCC12CC3OC1C3N2 | 3.49691 | 1.35323 | 1.29554 | 1.61 | 77.54 | -0.2308 | 0.0693 | 0.3 | 1,077.4882 | 0.172817 | -403.099205 | -403.091735 | -403.090791 | -403.131118 | 30.371 | -1,895.301828 | -1,908.389783 | -1,919.651687 | -1,759.079037 |
gdb_115032 | OCC1CC=CC1C#C | 2.07053 | 1.52608 | 0.97234 | 0.7732 | 82.23 | -0.2411 | 0.02 | 0.261 | 1,225.5944 | 0.158638 | -385.858718 | -385.849682 | -385.848738 | -385.892521 | 34.151 | -1,893.340863 | -1,904.558213 | -1,915.227121 | -1,765.297651 |
gdb_67947 | CC12CC(=O)N1CC=C2 | 2.44296 | 1.8352 | 1.33149 | 3.6419 | 77 | -0.242 | 0.0038 | 0.2458 | 1,006.0589 | 0.148582 | -401.981457 | -401.973792 | -401.972848 | -402.013326 | 30.255 | -1,821.756518 | -1,832.945004 | -1,843.020916 | -1,698.877079 |
gdb_74499 | CC1=CC2(CN2C1)C#N | 3.49254 | 1.20917 | 1.02282 | 5.3598 | 79.94 | -0.2421 | -0.0101 | 0.232 | 1,186.0208 | 0.136381 | -380.870411 | -380.862378 | -380.861433 | -380.902868 | 30.615 | -1,740.145835 | -1,750.214845 | -1,759.697133 | -1,624.268768 |
gdb_4578 | Cc1ccc(cn1)O | 5.67278 | 1.50587 | 1.19878 | 3.0271 | 71.52 | -0.2241 | -0.0195 | 0.2046 | 967.6925 | 0.12005 | -362.72961 | -362.72241 | -362.721466 | -362.761308 | 26.904 | -1,567.91093 | -1,576.724922 | -1,585.022473 | -1,467.422266 |
gdb_94776 | CC1OCC2(NC12)C=O | 3.86737 | 1.16531 | 1.02157 | 3.0342 | 74.79 | -0.2552 | -0.0368 | 0.2184 | 1,186.3869 | 0.147414 | -439.077114 | -439.068841 | -439.067897 | -439.109998 | 31.04 | -1,745.106294 | -1,755.912627 | -1,765.988539 | -1,622.607752 |
gdb_5434 | Cc1c(cco1)C#N | 3.57511 | 1.92062 | 1.25921 | 3.9776 | 66.9 | -0.2429 | -0.025 | 0.2178 | 893.1616 | 0.096352 | -361.518557 | -361.511523 | -361.510579 | -361.550035 | 25.258 | -1,435.815893 | -1,442.956946 | -1,450.068505 | -1,348.560139 |
gdb_97418 | CN=COC1COC1=O | 4.00944 | 0.84301 | 0.72497 | 3.1745 | 70.16 | -0.2588 | -0.0167 | 0.2421 | 1,525.6432 | 0.122457 | -475.027534 | -475.018523 | -475.017579 | -475.063087 | 30.638 | -1,577.661165 | -1,586.226663 | -1,595.116583 | -1,469.952383 |
gdb_73852 | CC1=C(CC(=O)CC1)C | 2.55084 | 1.31517 | 0.92262 | 3.0423 | 86.44 | -0.2296 | -0.0083 | 0.2212 | 1,308.6262 | 0.18164 | -387.141719 | -387.132202 | -387.131258 | -387.176238 | 35.307 | -2,070.583917 | -2,083.276542 | -2,095.131442 | -1,929.61904 |
gdb_42956 | O=C1C2NC2C2CCC12 | 2.59241 | 1.87607 | 1.35267 | 3.4079 | 74.7 | -0.2266 | -0.0212 | 0.2054 | 973.7353 | 0.150276 | -401.935981 | -401.92893 | -401.927985 | -401.967461 | 28.326 | -1,793.219919 | -1,804.793695 | -1,814.86898 | -1,670.096378 |
gdb_15496 | C1C(=O)N(C=N1)C=O | 3.60544 | 2.00272 | 1.29786 | 1.2221 | 57.5 | -0.2744 | -0.0531 | 0.2213 | 848.6012 | 0.084724 | -414.72421 | -414.717643 | -414.716699 | -414.75526 | 23.271 | -1,279.584977 | -1,286.129269 | -1,292.647832 | -1,198.182 |
gdb_64307 | CC1(CCC=CC1=O)C | 2.22014 | 1.69656 | 1.23325 | 3.4186 | 84.62 | -0.2336 | -0.0468 | 0.1868 | 1,113.5777 | 0.182652 | -387.140518 | -387.131559 | -387.130614 | -387.173634 | 34.859 | -2,069.830279 | -2,082.873053 | -2,094.727326 | -1,927.985007 |
gdb_67124 | CC12C3CC1=CCCC23 | 2.39817 | 1.77212 | 1.57814 | 0.6615 | 88.63 | -0.2195 | -0.0001 | 0.2194 | 1,008.8002 | 0.184276 | -349.901652 | -349.893961 | -349.893017 | -349.933163 | 31.801 | -2,056.615567 | -2,070.45465 | -2,082.30955 | -1,914.019167 |
gdb_13582 | OC1CC1C(=O)C#N | 4.49972 | 1.35224 | 1.23191 | 3.8759 | 62.83 | -0.2717 | -0.0921 | 0.1796 | 959.4142 | 0.09439 | -398.602155 | -398.594703 | -398.593759 | -398.634178 | 26.971 | -1,351.598538 | -1,358.476664 | -1,365.588223 | -1,264.428752 |
gdb_113897 | CCC1OC1CC(C)=O | 4.01422 | 0.71817 | 0.66222 | 3.4287 | 80.29 | -0.2477 | -0.0136 | 0.2341 | 1,772.4446 | 0.178943 | -424.234454 | -424.223874 | -424.22293 | -424.271816 | 36.959 | -1,992.100112 | -2,004.125067 | -2,015.979967 | -1,852.663219 |
gdb_50900 | C#CCCC(=O)NC=O | 7.15669 | 0.61979 | 0.57439 | 5.0772 | 74.03 | -0.2541 | -0.0346 | 0.2195 | 1,811.1933 | 0.121291 | -437.902238 | -437.892377 | -437.891433 | -437.939031 | 33.5 | -1,635.71265 | -1,643.745393 | -1,652.635313 | -1,529.038003 |
gdb_74344 | CC1=CC(NC1=O)C#C | 3.16867 | 1.18618 | 0.96136 | 3.3385 | 78.28 | -0.2481 | -0.0265 | 0.2216 | 1,223.5794 | 0.123252 | -400.766105 | -400.757282 | -400.756338 | -400.799924 | 32.27 | -1,686.96382 | -1,695.648545 | -1,704.538465 | -1,578.678985 |
gdb_92633 | OC1CC2OCOC2C1 | 2.53046 | 1.64204 | 1.56717 | 2.4547 | 69.67 | -0.2417 | 0.0629 | 0.3046 | 969.2839 | 0.161729 | -460.174231 | -460.166585 | -460.165641 | -460.206622 | 29.815 | -1,817.976404 | -1,830.064738 | -1,840.733646 | -1,688.535103 |
gdb_112582 | CCC1CC(C)(N1)C#N | 3.65437 | 0.90665 | 0.86987 | 5.1252 | 83.58 | -0.2414 | 0.0277 | 0.2692 | 1,443.1154 | 0.181814 | -383.273346 | -383.263532 | -383.262588 | -383.308003 | 36.445 | -1,992.305934 | -2,004.811561 | -2,016.666461 | -1,851.067464 |
gdb_30134 | CC1NC1C1=CNC=C1 | 3.63514 | 1.04474 | 1.03768 | 0.8543 | 82.7 | -0.197 | 0.0488 | 0.2458 | 1,256.8821 | 0.161509 | -382.083955 | -382.075665 | -382.074721 | -382.117193 | 31.901 | -1,873.803997 | -1,885.488842 | -1,896.15775 | -1,745.046053 |
gdb_22488 | CCC(=NO)CNC=O | 3.03857 | 0.80292 | 0.67093 | 3.8364 | 76.76 | -0.247 | -0.0018 | 0.2452 | 1,658.143 | 0.157305 | -456.334972 | -456.324579 | -456.323634 | -456.371812 | 36.198 | -1,757.967719 | -1,768.331657 | -1,778.999938 | -1,630.958014 |
gdb_121695 | CCCNC(=O)NC=O | 6.18196 | 0.60051 | 0.56715 | 6.5098 | 76.9 | -0.249 | -0.0051 | 0.2439 | 1,954.7145 | 0.157674 | -456.406678 | -456.395994 | -456.39505 | -456.445441 | 35.934 | -1,802.963879 | -1,813.145212 | -1,823.81412 | -1,677.160875 |
gdb_57576 | CC(O)(C1CN1)C1CO1 | 2.73488 | 1.31942 | 1.10545 | 2.5956 | 74.19 | -0.2407 | 0.0736 | 0.3143 | 1,172.0254 | 0.169969 | -440.233726 | -440.224577 | -440.223633 | -440.267545 | 34.719 | -1,843.039114 | -1,855.072854 | -1,866.334758 | -1,707.756331 |
gdb_60694 | NC(C=O)=NCC1CN1 | 4.59132 | 0.84586 | 0.73911 | 2.903 | 77.4 | -0.2426 | -0.0578 | 0.1849 | 1,489.7466 | 0.147853 | -435.246723 | -435.237666 | -435.236722 | -435.281159 | 33.047 | -1,690.662358 | -1,700.976096 | -1,711.052008 | -1,568.77752 |
gdb_31531 | Cc1cc(oc1C)NC | 3.1704 | 1.12116 | 0.85247 | 1.1705 | 86.23 | -0.1687 | 0.0467 | 0.2154 | 1,403.8164 | 0.169845 | -403.186399 | -403.176342 | -403.175398 | -403.221713 | 35.907 | -1,950.016848 | -1,961.481437 | -1,972.743341 | -1,815.928215 |
gdb_41173 | C1CC23OC(OC12)C=C3 | 3.26808 | 1.97519 | 1.64277 | 1.6878 | 71.24 | -0.2452 | -0.0028 | 0.2424 | 856.6082 | 0.138082 | -421.791725 | -421.785554 | -421.78461 | -421.821799 | 26.66 | -1,714.968919 | -1,726.20635 | -1,735.689266 | -1,597.700665 |
gdb_21430 | N=C1OC=NN1C=O | 3.88151 | 2.04232 | 1.3382 | 4 | 55.82 | -0.2528 | -0.0438 | 0.209 | 814.2098 | 0.072975 | -430.738041 | -430.731698 | -430.730754 | -430.768866 | 22.584 | -1,139.659883 | -1,145.455556 | -1,151.381124 | -1,064.49309 |
gdb_61289 | CN(CC#C)CC(=O)N | 4.11979 | 0.76181 | 0.74297 | 3.3275 | 78.8 | -0.2305 | 0.0223 | 0.2528 | 1,560.004 | 0.156851 | -419.189 | -419.178662 | -419.177717 | -419.224815 | 37.302 | -1,803.044828 | -1,813.443907 | -1,824.112187 | -1,675.64795 |
gdb_41519 | C1CC2=CCOC=NC12 | 3.05357 | 1.60486 | 1.11741 | 1.7756 | 79.8 | -0.2341 | 0.0054 | 0.2396 | 1,077.922 | 0.149346 | -401.935221 | -401.92773 | -401.926786 | -401.967217 | 29.11 | -1,792.743012 | -1,804.040684 | -1,814.116596 | -1,669.943266 |
gdb_72157 | CC12CC3OC1OC3C2 | 2.68697 | 1.936 | 1.79882 | 2.2544 | 72.64 | -0.2534 | 0.09 | 0.3434 | 889.0476 | 0.162483 | -423.022769 | -423.016273 | -423.015329 | -423.0532 | 27.935 | -1,859.608489 | -1,872.419085 | -1,883.087993 | -1,729.193293 |
gdb_94351 | CC1CCC11NC1C=O | 2.70512 | 1.08225 | 1.02624 | 3.3895 | 80.89 | -0.2449 | -0.0264 | 0.2185 | 1,291.8143 | 0.169673 | -403.125894 | -403.116718 | -403.115774 | -403.160469 | 33.905 | -1,912.049416 | -1,924.066841 | -1,935.328745 | -1,777.497054 |
gdb_96337 | OC1CCOCC(O)C1 | 2.01025 | 1.47892 | 0.92436 | 1.8411 | 74.53 | -0.2419 | 0.0708 | 0.3127 | 1,278.3136 | 0.183109 | -461.355131 | -461.345976 | -461.345032 | -461.388694 | 35.166 | -1,931.150162 | -1,944.06869 | -1,955.92359 | -1,789.07334 |
gdb_84794 | CC1C=CCC1C(N)=O | 2.69144 | 1.32899 | 1.11816 | 3.3081 | 79.97 | -0.2357 | 0.0244 | 0.2601 | 1,170.2782 | 0.171409 | -403.201057 | -403.191698 | -403.190754 | -403.235565 | 34.667 | -1,959.214875 | -1,971.117466 | -1,982.37937 | -1,824.620469 |
gdb_122083 | CCCOC(CO)C#N | 2.55406 | 0.8345 | 0.69555 | 4.3156 | 76.86 | -0.2829 | 0.0155 | 0.2984 | 1,685.559 | 0.168697 | -440.287085 | -440.276399 | -440.275454 | -440.324054 | 36.811 | -1,876.522366 | -1,887.591625 | -1,898.852902 | -1,743.216237 |
gdb_124295 | CC(=O)c1c(non1)O | 2.79954 | 1.51904 | 0.99072 | 0.1632 | 61.83 | -0.2717 | -0.0809 | 0.1908 | 1,096.081 | 0.087615 | -489.858761 | -489.850749 | -489.849804 | -489.892166 | 28.289 | -1,323.493037 | -1,330.019131 | -1,337.129435 | -1,234.184701 |
gdb_128096 | Cc1c(noc1NC)O | 3.14972 | 1.24558 | 0.90608 | 3.0031 | 73.58 | -0.1994 | 0.0298 | 0.2292 | 1,259.2064 | 0.135229 | -455.145874 | -455.136445 | -455.1355 | -455.180618 | 33.317 | -1,639.649642 | -1,648.841393 | -1,658.323682 | -1,524.69564 |
gdb_128983 | c1cnc-2nc[nH]nc12 | 3.98985 | 1.80061 | 1.24069 | 4.5883 | 75.71 | -0.2253 | -0.0757 | 0.1496 | 903.9191 | 0.094299 | -411.817427 | -411.8117 | -411.810756 | -411.847407 | 23.074 | -1,410.032176 | -1,417.992755 | -1,425.103687 | -1,318.726479 |
gdb_100815 | COC(C)C(C)CC#N | 3.58235 | 0.8013 | 0.6893 | 4.8239 | 83.65 | -0.264 | 0.0362 | 0.3003 | 1,652.1346 | 0.191434 | -404.363873 | -404.352811 | -404.351867 | -404.400615 | 39.06 | -2,061.04076 | -2,073.651809 | -2,086.099705 | -1,914.477248 |
gdb_83584 | CC1C2COC1COC2 | 2.58995 | 1.62495 | 1.54651 | 2.1079 | 76.89 | -0.2391 | 0.0809 | 0.3201 | 1,008.8969 | 0.185594 | -424.237991 | -424.230354 | -424.22941 | -424.269619 | 30.843 | -1,994.319611 | -2,008.191325 | -2,020.046225 | -1,851.284582 |
gdb_21472 | N=COC1=NNN=C1 | 8.34667 | 1.23962 | 1.08391 | 2.8862 | 59.03 | -0.2519 | -0.0205 | 0.2314 | 996.5791 | 0.085947 | -410.831592 | -410.824865 | -410.82392 | -410.863533 | 23.235 | -1,186.093039 | -1,192.536301 | -1,199.054237 | -1,104.888982 |
gdb_43945 | N=C1OC23CC(CC2)C13 | 3.38288 | 1.47942 | 1.4371 | 2.7897 | 77.57 | -0.2589 | 0.0147 | 0.2735 | 982.8618 | 0.149722 | -401.851507 | -401.84476 | -401.843815 | -401.882392 | 28.291 | -1,740.211724 | -1,751.976263 | -1,762.051547 | -1,616.714815 |
gdb_50224 | O=CC1OC2C3OC2C13 | 4.27933 | 1.25575 | 1.13376 | 1.3318 | 64.61 | -0.2504 | -0.0402 | 0.2102 | 1,040.9703 | 0.11189 | -457.690489 | -457.683637 | -457.682692 | -457.722484 | 26.111 | -1,515.109185 | -1,524.14155 | -1,532.437846 | -1,412.161314 |
gdb_22868 | CC1C(=O)NCC1=NO | 3.09031 | 1.23467 | 0.91952 | 3.2487 | 72.28 | -0.2471 | -0.009 | 0.238 | 1,222.06 | 0.135805 | -455.154522 | -455.145657 | -455.144713 | -455.188489 | 32.476 | -1,645.076339 | -1,654.622006 | -1,664.104922 | -1,529.634764 |
gdb_63670 | CC1(C)OC1CCC#C | 4.68278 | 0.68174 | 0.64425 | 1.88 | 86.13 | -0.2577 | 0.057 | 0.3147 | 1,788.3099 | 0.178524 | -387.052398 | -387.041778 | -387.040834 | -387.088595 | 38.519 | -2,014.534186 | -2,026.534668 | -2,038.389568 | -1,874.622269 |
gdb_56703 | CC(C#N)C1(CN1)C#C | 2.73273 | 1.32791 | 1.01942 | 2.8533 | 78.67 | -0.2603 | 0.0095 | 0.2698 | 1,170.2363 | 0.134313 | -380.822619 | -380.81334 | -380.812396 | -380.856649 | 34.18 | -1,710.155925 | -1,719.443058 | -1,728.925974 | -1,595.26593 |
gdb_73419 | CC12OCC3C4C1N4C23 | 2.6641 | 2.33826 | 1.61328 | 1.0772 | 72.88 | -0.2466 | 0.0728 | 0.3194 | 871.9762 | 0.149757 | -401.896849 | -401.890231 | -401.889287 | -401.927409 | 27.554 | -1,768.664237 | -1,780.509724 | -1,790.585636 | -1,644.963388 |
gdb_70419 | CC12CC1CC21CCO1 | 2.76144 | 1.51167 | 1.29643 | 1.3216 | 82.26 | -0.2345 | 0.0834 | 0.3179 | 1,091.6456 | 0.182375 | -387.051798 | -387.04328 | -387.042336 | -387.084872 | 33.065 | -2,014.15768 | -2,027.477186 | -2,039.332086 | -1,872.286053 |
gdb_2266 | CC1CC2CC12O | 3.59395 | 2.70874 | 2.08046 | 1.1359 | 63.73 | -0.2444 | 0.0808 | 0.3251 | 711.0096 | 0.14786 | -309.68896 | -309.681821 | -309.680877 | -309.719504 | 27.502 | -1,594.512292 | -1,605.141667 | -1,614.625838 | -1,482.678265 |
gdb_130729 | C(#N)c1nc(=O)[nH]nn1 | 3.82398 | 1.31071 | 0.97613 | 3.88 | 63.1 | -0.2945 | -0.1434 | 0.151 | 1,056.8378 | 0.055236 | -463.779651 | -463.772855 | -463.771911 | -463.81149 | 23.908 | -1,101.389992 | -1,106.01285 | -1,111.344794 | -1,030.743146 |
gdb_131678 | c1c(c(=O)[nH]nn1)CO | 2.71537 | 1.49412 | 0.96956 | 2.2175 | 67.45 | -0.2574 | -0.0748 | 0.1827 | 1,115.6056 | 0.101805 | -470.003387 | -469.995578 | -469.994634 | -470.036178 | 28.12 | -1,401.976215 | -1,409.518246 | -1,417.222174 | -1,305.545025 |
gdb_18724 | CC1OCCC2OC12 | 3.15675 | 2.24426 | 1.51642 | 2.2407 | 67.44 | -0.2539 | 0.084 | 0.3379 | 869.7949 | 0.154867 | -384.931668 | -384.924485 | -384.923541 | -384.962863 | 27.884 | -1,706.289842 | -1,717.78016 | -1,727.856699 | -1,585.481182 |
gdb_124346 | CC(=O)N1N=COC1=N | 2.90325 | 1.62188 | 1.04727 | 4.411 | 66.74 | -0.2424 | -0.0308 | 0.2116 | 1,060.8788 | 0.100448 | -470.03553 | -470.027598 | -470.026653 | -470.068559 | 28.469 | -1,422.146237 | -1,429.611084 | -1,437.314385 | -1,325.864394 |
gdb_23373 | CC(=NO)C(O)C1CO1 | 3.45295 | 0.90935 | 0.90679 | 1.4296 | 71.81 | -0.2485 | 0.0063 | 0.2547 | 1,360.9495 | 0.144782 | -476.153638 | -476.143813 | -476.142869 | -476.189509 | 35.03 | -1,656.44994 | -1,666.281751 | -1,676.357663 | -1,535.569744 |
gdb_109929 | CCC1C(O)CC1(C)C | 2.12162 | 1.27333 | 1.00055 | 1.462 | 88.34 | -0.2512 | 0.064 | 0.3152 | 1,367.2171 | 0.227258 | -389.491712 | -389.481103 | -389.480158 | -389.526391 | 40.962 | -2,289.522435 | -2,305.08403 | -2,319.310287 | -2,121.916036 |
gdb_38365 | C1C2CN1CCN=CO2 | 2.32467 | 2.10153 | 1.39751 | 1.3152 | 75.77 | -0.211 | 0.0077 | 0.2187 | 965.0622 | 0.162053 | -419.165057 | -419.157733 | -419.156789 | -419.19678 | 29.222 | -1,788.02038 | -1,800.310771 | -1,810.979679 | -1,658.055736 |
gdb_42831 | O=C1C2CC3CC3C1O2 | 2.54181 | 1.85371 | 1.64779 | 2.3979 | 70.39 | -0.2514 | -0.0214 | 0.2301 | 903.4396 | 0.137881 | -421.812442 | -421.805687 | -421.804743 | -421.843406 | 27.481 | -1,727.969023 | -1,738.839989 | -1,748.322905 | -1,611.259252 |
gdb_72843 | OC12COC1C(=O)NC2 | 2.73863 | 1.59633 | 1.28192 | 5.7304 | 64.52 | -0.2361 | 0.0083 | 0.2445 | 993.9291 | 0.12494 | -475.031146 | -475.023265 | -475.022321 | -475.063832 | 29.466 | -1,579.927727 | -1,589.202311 | -1,598.092231 | -1,470.419877 |
gdb_67619 | CC12C3CC4C1C4(O)C23 | 2.76437 | 1.72497 | 1.40605 | 1.4632 | 78.14 | -0.2095 | 0.0807 | 0.2901 | 997.1644 | 0.159807 | -385.848315 | -385.840831 | -385.839887 | -385.879601 | 31.088 | -1,886.812886 | -1,899.004131 | -1,909.673039 | -1,757.190235 |
gdb_92237 | OC1CN2CC3NC3C12 | 2.76286 | 1.84458 | 1.42021 | 2.9834 | 73.79 | -0.2105 | 0.0671 | 0.2776 | 956.5323 | 0.162975 | -419.160885 | -419.153906 | -419.152962 | -419.192099 | 28.884 | -1,785.402412 | -1,797.909294 | -1,808.578202 | -1,655.118366 |
gdb_118018 | COCC(N)C(N)C#N | 3.55854 | 0.80406 | 0.68597 | 4.7498 | 77.27 | -0.2492 | 0.0309 | 0.2802 | 1,632.4204 | 0.170178 | -436.448965 | -436.438096 | -436.437151 | -436.485476 | 37.911 | -1,817.228413 | -1,828.182211 | -1,839.443487 | -1,683.274695 |
gdb_57726 | CC(C)(CCC=O)C=O | 3.2605 | 0.72474 | 0.69997 | 1.2853 | 80.78 | -0.2515 | -0.0347 | 0.2168 | 1,671.8909 | 0.177774 | -424.252138 | -424.241123 | -424.240179 | -424.289636 | 38.198 | -2,003.196981 | -2,014.948969 | -2,026.803869 | -1,863.84543 |
gdb_44532 | O=C1OC2C3CC3C2=C1 | 4.45395 | 1.35671 | 1.22685 | 5.2905 | 72.15 | -0.2652 | -0.0492 | 0.216 | 996.2435 | 0.114277 | -420.611634 | -420.605201 | -420.604257 | -420.642474 | 25.766 | -1,602.302816 | -1,611.598734 | -1,619.895658 | -1,498.886195 |
gdb_51059 | O=CCC12C3C4C3N1C24 | 5.25563 | 1.07093 | 1.03471 | 3.5165 | 71.37 | -0.2241 | -0.0261 | 0.198 | 1,149.5764 | 0.122889 | -400.62726 | -400.619808 | -400.618864 | -400.660235 | 27.846 | -1,599.837333 | -1,609.382372 | -1,618.272292 | -1,491.02288 |
gdb_61069 | CC(C=O)C1CCCC1 | 2.79907 | 1.03529 | 0.80765 | 2.8078 | 86.02 | -0.243 | -0.0166 | 0.2264 | 1,473.5788 | 0.205703 | -388.32343 | -388.313563 | -388.312619 | -388.359388 | 35.874 | -2,184.266585 | -2,198.516687 | -2,211.557579 | -2,030.833732 |
gdb_66618 | OC12C3C1N1CC2CC31 | 2.90857 | 1.95659 | 1.86907 | 2.3212 | 72.82 | -0.2207 | 0.0725 | 0.2931 | 844.4004 | 0.15098 | -401.90096 | -401.89482 | -401.893876 | -401.930943 | 27.056 | -1,771.243926 | -1,783.389363 | -1,793.465275 | -1,647.181005 |
gdb_1454 | COC(=O)NC=N | 8.38323 | 1.54988 | 1.31891 | 3.9863 | 54.05 | -0.2548 | -0.0008 | 0.254 | 869.7872 | 0.101505 | -377.80758 | -377.799863 | -377.798919 | -377.840129 | 25.32 | -1,235.405834 | -1,242.116415 | -1,249.228602 | -1,150.699649 |
gdb_106812 | CCC12CC1(O)COC2 | 2.42172 | 1.45735 | 1.09601 | 1.485 | 78.27 | -0.25 | 0.0697 | 0.3197 | 1,190.3282 | 0.182173 | -424.219432 | -424.210348 | -424.209404 | -424.252922 | 34.939 | -1,982.673671 | -1,995.63738 | -2,007.49228 | -1,840.807064 |
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