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_13930 | O=C1OCC11CCO1 | 3.78721 | 1.85974 | 1.54872 | 4.343 | 57.17 | -0.257 | -0.0123 | 0.2447 | 827.8589 | 0.107489 | -419.674655 | -419.667808 | -419.666863 | -419.706269 | 24.485 | -1,409.021259 | -1,417.167581 | -1,424.871509 | -1,314.961425 |
gdb_97685 | CCC1(CC1)C#CCO | 2.50696 | 0.82127 | 0.69702 | 1.2591 | 89.93 | -0.2356 | 0.0344 | 0.27 | 1,714.0007 | 0.180218 | -387.046308 | -387.035631 | -387.034687 | -387.083517 | 37.947 | -2,010.712656 | -2,022.67737 | -2,034.53227 | -1,871.435778 |
gdb_38205 | C1N2CC11N=COC1C2 | 3.47292 | 1.84796 | 1.51833 | 1.066 | 70.71 | -0.24 | 0.0025 | 0.2425 | 877.263 | 0.14034 | -417.958833 | -417.952827 | -417.951883 | -417.988921 | 25.435 | -1,658.955583 | -1,670.295926 | -1,679.778842 | -1,541.335924 |
gdb_120351 | OCCC1C=CC2NC12 | 3.94057 | 0.91271 | 0.81609 | 1.9617 | 80.31 | -0.2314 | 0.012 | 0.2434 | 1,432.7105 | 0.172044 | -403.11754 | -403.108894 | -403.10795 | -403.151436 | 32.668 | -1,906.807206 | -1,919.15721 | -1,930.419114 | -1,771.828765 |
gdb_25793 | Cc1ccc([nH]1)C(=O)C | 3.92198 | 1.0657 | 0.84681 | 2.3398 | 85.87 | -0.2138 | -0.0325 | 0.1813 | 1,358.8765 | 0.147447 | -402.030808 | -402.02164 | -402.020696 | -402.065509 | 32.853 | -1,852.724715 | -1,862.970055 | -1,873.045967 | -1,731.622381 |
gdb_32724 | Cc1c([nH]cn1)CCO | 3.0542 | 0.9892 | 0.79365 | 3.3552 | 78.73 | -0.2088 | 0.0357 | 0.2445 | 1,438.6051 | 0.159751 | -419.249535 | -419.239998 | -419.239054 | -419.284998 | 33.877 | -1,841.031085 | -1,851.932799 | -1,862.601707 | -1,713.413325 |
gdb_24813 | N=C1C=CNC=C1C#N | 2.99272 | 1.50959 | 1.00344 | 8.7552 | 80.33 | -0.2174 | -0.0479 | 0.1694 | 1,089.9258 | 0.10438 | -395.780866 | -395.773553 | -395.772609 | -395.812751 | 27.758 | -1,535.693991 | -1,543.548521 | -1,551.252449 | -1,439.206324 |
gdb_1595 | CC(C#N)C(N)=O | 3.98767 | 2.30141 | 1.53883 | 0.7632 | 54.66 | -0.2683 | 0.009 | 0.2773 | 756.8913 | 0.101264 | -340.690205 | -340.682538 | -340.681594 | -340.722425 | 26.68 | -1,298.427818 | -1,305.170402 | -1,312.282589 | -1,213.771206 |
gdb_33871 | N#CC12CN1C1CC1C2 | 4.02948 | 1.31658 | 1.17285 | 4.9225 | 76.17 | -0.2574 | 0.0118 | 0.2692 | 1,057.4033 | 0.137989 | -380.843454 | -380.836291 | -380.835347 | -380.874898 | 28.643 | -1,723.230075 | -1,733.845018 | -1,743.327934 | -1,606.717342 |
gdb_638 | CC(O)C1CN1 | 6.30735 | 2.76922 | 2.37269 | 2.731 | 52.97 | -0.2355 | 0.0627 | 0.2983 | 593.3138 | 0.13137 | -287.661454 | -287.654667 | -287.653723 | -287.691623 | 24.483 | -1,332.495909 | -1,341.567806 | -1,349.866613 | -1,235.931059 |
gdb_32943 | C[NH2+]CC1=CN=C([O-])O1 | 2.56977 | 0.8147 | 0.63737 | 4.2906 | 77.36 | -0.243 | -0.0938 | 0.1492 | 1,735.5191 | 0.133112 | -455.168349 | -455.157915 | -455.15697 | -455.206995 | 34.208 | -1,653.752906 | -1,662.314012 | -1,671.7963 | -1,541.247445 |
gdb_49906 | O=CN1CC(C#N)C1=O | 3.786 | 1.05056 | 0.90323 | 5.5323 | 66.8 | -0.2807 | -0.0629 | 0.2178 | 1,214.9471 | 0.088762 | -452.788636 | -452.780502 | -452.779558 | -452.822264 | 27.789 | -1,416.164821 | -1,422.614986 | -1,429.725918 | -1,327.252444 |
gdb_60522 | OC(C1CC1)C(=O)C=O | 2.08872 | 1.46029 | 0.97625 | 1.3413 | 70.22 | -0.2627 | -0.1063 | 0.1564 | 1,207.7287 | 0.1331 | -458.958999 | -458.949671 | -458.948727 | -458.993874 | 33.081 | -1,683.259007 | -1,692.514765 | -1,701.997681 | -1,568.7474 |
gdb_30205 | CC1CC2=CNC=C2N1 | 3.69873 | 1.33067 | 1.12619 | 1.4391 | 82.44 | -0.1694 | 0.0512 | 0.2205 | 1,124.6089 | 0.162719 | -382.104099 | -382.0963 | -382.095355 | -382.136088 | 31.318 | -1,886.444539 | -1,898.437491 | -1,909.105771 | -1,756.902836 |
gdb_58113 | CC(O)C(C)(O)C1CN1 | 2.52296 | 1.18082 | 1.09315 | 2.5032 | 77.6 | -0.2388 | 0.0524 | 0.2912 | 1,262.5137 | 0.191774 | -441.453885 | -441.443324 | -441.44238 | -441.488882 | 39.75 | -1,980.848248 | -1,993.773051 | -2,006.220947 | -1,832.933709 |
gdb_31722 | CNc1cc(co1)CO | 5.8448 | 0.81458 | 0.73525 | 3.0279 | 77.24 | -0.1808 | 0.0373 | 0.2181 | 1,530.9341 | 0.147646 | -439.097144 | -439.087851 | -439.086907 | -439.131893 | 33.433 | -1,757.675299 | -1,767.841573 | -1,777.917485 | -1,636.347062 |
gdb_85948 | CC1CC(C)(O)CC=C1 | 2.46623 | 1.31456 | 1.08794 | 1.263 | 86.93 | -0.2397 | 0.0262 | 0.2659 | 1,253.4665 | 0.205452 | -388.318467 | -388.309005 | -388.308061 | -388.351806 | 37.621 | -2,181.152258 | -2,195.656501 | -2,208.697393 | -2,026.075959 |
gdb_90463 | CC1CC2C(O1)C2C#C | 2.71028 | 1.38208 | 1.201 | 1.4741 | 81.14 | -0.2241 | 0.0466 | 0.2707 | 1,128.0231 | 0.158748 | -385.850881 | -385.842372 | -385.841428 | -385.883976 | 32.937 | -1,888.423075 | -1,899.971123 | -1,910.640031 | -1,759.935587 |
gdb_96746 | CN=C(C#N)OCC#C | 3.34851 | 0.86586 | 0.69386 | 3.1338 | 77.52 | -0.2805 | -0.053 | 0.2275 | 1,543.5759 | 0.109407 | -416.772391 | -416.762662 | -416.761717 | -416.807861 | 33.26 | -1,542.30417 | -1,549.531192 | -1,557.827488 | -1,441.432726 |
gdb_123989 | C1NC11CN2N=CC=C12 | 4.40534 | 1.33623 | 1.11627 | 2.6289 | 77.09 | -0.2326 | 0.0216 | 0.2542 | 1,064.1997 | 0.127479 | -396.878346 | -396.871441 | -396.870497 | -396.909939 | 26.659 | -1,596.520948 | -1,606.408607 | -1,615.298527 | -1,486.479087 |
gdb_7675 | CC1(O)CC2OCC12 | 3.6199 | 1.81305 | 1.64663 | 1.544 | 67 | -0.2408 | 0.0695 | 0.3104 | 862.6742 | 0.153044 | -384.903122 | -384.895498 | -384.894554 | -384.934967 | 29.642 | -1,688.37697 | -1,699.590556 | -1,709.667096 | -1,567.976191 |
gdb_28774 | c1c2n(c(n1)O)CC=C2 | 3.39667 | 1.70579 | 1.14364 | 2.2844 | 75.86 | -0.188 | -0.0143 | 0.1738 | 992.9326 | 0.116178 | -416.858418 | -416.851728 | -416.850784 | -416.889374 | 26.483 | -1,596.286887 | -1,605.420908 | -1,613.717832 | -1,492.582867 |
gdb_16785 | N=C1OC(=O)C2NC12 | 3.65779 | 2.26297 | 1.52564 | 3.4298 | 56.64 | -0.2734 | -0.0348 | 0.2386 | 767.6077 | 0.085552 | -414.673596 | -414.667604 | -414.666659 | -414.703812 | 22.702 | -1,247.824237 | -1,254.729346 | -1,261.247282 | -1,165.897917 |
gdb_47945 | C1COCCOC(=O)N1 | 2.35842 | 1.74013 | 1.18978 | 2.9882 | 68.39 | -0.2482 | 0.0352 | 0.2833 | 1,051.6049 | 0.149829 | -476.250485 | -476.242522 | -476.241578 | -476.283073 | 30.367 | -1,717.222304 | -1,728.222537 | -1,738.298449 | -1,594.281996 |
gdb_49061 | O=CC12COC1CC=C2 | 2.81133 | 1.54089 | 1.25513 | 2.9383 | 73.85 | -0.2479 | -0.0348 | 0.2132 | 1,027.1604 | 0.136215 | -421.824451 | -421.816797 | -421.815853 | -421.857051 | 28.727 | -1,735.504779 | -1,745.811614 | -1,755.29453 | -1,619.821612 |
gdb_35935 | N#CC1CC=CCCN1 | 2.28314 | 1.49838 | 1.26741 | 3.2101 | 80.21 | -0.2439 | 0.0072 | 0.251 | 1,097.0406 | 0.162187 | -382.083043 | -382.074763 | -382.073819 | -382.116028 | 31.59 | -1,873.231709 | -1,884.922829 | -1,895.591737 | -1,744.315005 |
gdb_57153 | OC(C#CC=O)C1CC1 | 3.88124 | 0.69304 | 0.63465 | 2.7142 | 80.93 | -0.2707 | -0.0658 | 0.2049 | 1,733.1955 | 0.133404 | -421.779368 | -421.76964 | -421.768696 | -421.815569 | 33.634 | -1,707.214791 | -1,716.220172 | -1,725.703088 | -1,593.791284 |
gdb_55690 | CC1(CC(N)=O)CCO1 | 3.0572 | 1.12113 | 1.02033 | 3.9162 | 75.15 | -0.2349 | 0.0333 | 0.2682 | 1,251.1163 | 0.170288 | -440.31402 | -440.304568 | -440.303624 | -440.34872 | 35.173 | -1,893.424321 | -1,905.267926 | -1,916.52983 | -1,758.694374 |
gdb_39489 | C1CC=CC2OC2CO1 | 2.25975 | 1.90272 | 1.31493 | 0.5767 | 77.18 | -0.2351 | -0.0004 | 0.2347 | 1,021.9463 | 0.161047 | -422.996052 | -422.988432 | -422.987487 | -423.027983 | 30.202 | -1,842.843331 | -1,854.948607 | -1,865.616887 | -1,713.369399 |
gdb_9867 | C1CC1(C#CC#N)O | 6.03434 | 0.92877 | 0.86146 | 4.7842 | 74.82 | -0.2668 | -0.0492 | 0.2176 | 1,265.6749 | 0.094489 | -361.429837 | -361.422067 | -361.421123 | -361.46227 | 28.05 | -1,380.143295 | -1,386.8225 | -1,393.93406 | -1,293.486812 |
gdb_58568 | CC(O)C1(C)OCC1O | 2.13225 | 1.50688 | 1.21372 | 2.3452 | 73.78 | -0.2436 | 0.0553 | 0.2989 | 1,151.8224 | 0.180083 | -461.346557 | -461.336553 | -461.335609 | -461.38099 | 37.724 | -1,925.7699 | -1,938.155673 | -1,950.010573 | -1,784.23901 |
gdb_88685 | CC1OC1C1CC1(C)C | 3.04982 | 0.94491 | 0.87434 | 1.6865 | 87.71 | -0.2491 | 0.0868 | 0.3359 | 1,490.4166 | 0.20329 | -388.270211 | -388.259925 | -388.258981 | -388.305799 | 38.381 | -2,150.871184 | -2,164.858359 | -2,177.899251 | -1,997.206152 |
gdb_63535 | CC1(C)NC11CC2NC12 | 2.95926 | 1.32805 | 1.18723 | 1.9688 | 83.27 | -0.2246 | 0.0762 | 0.3008 | 1,158.276 | 0.182104 | -383.203059 | -383.19418 | -383.193236 | -383.236149 | 34.727 | -1,948.200209 | -1,961.292557 | -1,973.147457 | -1,805.978432 |
gdb_126300 | CCc1cc(n[nH]1)CC | 3.74572 | 0.8691 | 0.79371 | 2.3953 | 86.67 | -0.2275 | 0.0295 | 0.257 | 1,567.4005 | 0.183529 | -383.312776 | -383.303064 | -383.302119 | -383.348734 | 35.039 | -2,017.048614 | -2,029.618247 | -2,041.47252 | -1,876.626533 |
gdb_125233 | Cc1cc(=O)c(no1)C | 3.20156 | 1.36695 | 0.96939 | 2.6587 | 76.49 | -0.2428 | -0.0572 | 0.1856 | 1,184.5131 | 0.122776 | -437.902876 | -437.89437 | -437.893426 | -437.936094 | 31.052 | -1,636.113001 | -1,644.996018 | -1,653.885938 | -1,527.195009 |
gdb_29977 | CC1C=CC2=C1C=CO2 | 3.24187 | 1.59627 | 1.13267 | 1.0161 | 81.76 | -0.1915 | -0.0143 | 0.1773 | 1,059.7867 | 0.138027 | -384.723981 | -384.716836 | -384.715892 | -384.75541 | 28.471 | -1,809.134802 | -1,819.761667 | -1,829.244583 | -1,692.972846 |
gdb_18527 | COCC1CC2CN12 | 5.5926 | 1.12518 | 1.0523 | 1.6346 | 71.79 | -0.231 | 0.0838 | 0.3148 | 1,174.9575 | 0.165584 | -364.997107 | -364.988996 | -364.988052 | -365.030112 | 29.608 | -1,735.082465 | -1,746.879007 | -1,757.548543 | -1,608.672032 |
gdb_97996 | CCC#CCNCC=O | 3.46862 | 0.53549 | 0.48001 | 2.9054 | 85.84 | -0.2407 | -0.0246 | 0.2161 | 2,276.3466 | 0.168253 | -403.1188 | -403.107807 | -403.106863 | -403.157822 | 36.869 | -1,907.597867 | -1,918.475108 | -1,929.737012 | -1,775.836037 |
gdb_73736 | CC1=C(C#N)C(=N)OC1 | 2.08464 | 1.8202 | 0.98363 | 6.2365 | 77.8 | -0.2627 | -0.0665 | 0.1962 | 1,136.2028 | 0.112964 | -416.855869 | -416.847634 | -416.846689 | -416.888897 | 29.68 | -1,594.687367 | -1,602.851886 | -1,611.148183 | -1,492.283545 |
gdb_116978 | COCC#CCNC=O | 5.44793 | 0.46444 | 0.44955 | 4.6315 | 81.31 | -0.2485 | 0.0217 | 0.2701 | 2,405.874 | 0.145093 | -439.060555 | -439.049843 | -439.048899 | -439.099787 | 35.036 | -1,734.715373 | -1,743.991211 | -1,754.067123 | -1,616.200258 |
gdb_71014 | CC12CC3(COC3C1)C2 | 3.68786 | 1.41059 | 1.27593 | 1.9088 | 82.71 | -0.2436 | 0.0804 | 0.324 | 1,072.5465 | 0.184219 | -387.032775 | -387.025317 | -387.024373 | -387.064024 | 31.358 | -2,002.220577 | -2,016.205242 | -2,028.060142 | -1,859.203745 |
gdb_45547 | N=C1CC2CCCC2O1 | 3.37044 | 1.33607 | 1.13783 | 3.3502 | 79.35 | -0.2502 | 0.0339 | 0.284 | 1,132.9835 | 0.174648 | -403.196258 | -403.188726 | -403.187781 | -403.228726 | 29.804 | -1,956.203459 | -1,969.252509 | -1,980.513785 | -1,820.328935 |
gdb_8158 | CC1CC2OC2(C)C1 | 3.69246 | 1.72023 | 1.54742 | 1.8372 | 74.02 | -0.2503 | 0.0884 | 0.3387 | 940.049 | 0.177341 | -349.017463 | -349.009562 | -349.008618 | -349.049082 | 30.984 | -1,896.46021 | -1,909.277709 | -1,920.54024 | -1,762.802675 |
gdb_95157 | CC12CC1CCC(O)C2 | 2.48801 | 1.37867 | 1.03959 | 1.4386 | 85.04 | -0.2518 | 0.0741 | 0.3259 | 1,247.7201 | 0.207201 | -388.300008 | -388.291123 | -388.290178 | -388.332941 | 35.768 | -2,169.569069 | -2,184.435385 | -2,197.47565 | -2,014.238002 |
gdb_101768 | CC(CO)CNC(C)=O | 4.18268 | 0.65754 | 0.65013 | 2.9281 | 80.33 | -0.2413 | 0.0373 | 0.2786 | 1,816.5827 | 0.191528 | -441.521183 | -441.509602 | -441.508658 | -441.560007 | 39.808 | -2,023.078348 | -2,035.363092 | -2,047.810988 | -1,877.565286 |
gdb_87401 | CC1OC11C(C)CC1C | 1.94598 | 1.5554 | 1.07235 | 1.6859 | 85.95 | -0.2474 | 0.074 | 0.3214 | 1,270.5389 | 0.203837 | -388.277426 | -388.267515 | -388.266571 | -388.311777 | 37.704 | -2,155.398661 | -2,169.621153 | -2,182.662045 | -2,000.957401 |
gdb_78031 | CC1CCC2(C)C(O)C12 | 2.3943 | 1.41244 | 1.26131 | 1.3974 | 85.29 | -0.2384 | 0.0685 | 0.307 | 1,179.6357 | 0.206095 | -388.2984 | -388.289011 | -388.288067 | -388.331671 | 36.837 | -2,168.560035 | -2,183.110086 | -2,196.150978 | -2,013.441065 |
gdb_32150 | COc1cc(ccn1)N | 3.86099 | 1.15505 | 0.89463 | 2.43 | 81.02 | -0.2202 | 0.0037 | 0.224 | 1,270.5517 | 0.13803 | -418.073922 | -418.065733 | -418.064789 | -418.106516 | 31.221 | -1,731.174967 | -1,741.145457 | -1,750.628373 | -1,615.127845 |
gdb_64521 | CC1(C=O)C2CC3C2N13 | 2.96793 | 1.6301 | 1.40561 | 2.3792 | 74.7 | -0.246 | -0.0266 | 0.2194 | 978.6492 | 0.146819 | -401.887488 | -401.879612 | -401.878668 | -401.920024 | 30.303 | -1,762.790125 | -1,773.846206 | -1,783.922118 | -1,640.329234 |
gdb_45182 | O=C1CC2OC3C2NC13 | 2.89087 | 1.9002 | 1.62554 | 3.0149 | 66.97 | -0.2313 | -0.0254 | 0.2059 | 861.0864 | 0.126981 | -437.856012 | -437.84977 | -437.848826 | -437.886595 | 25.735 | -1,606.705419 | -1,617.009117 | -1,625.899037 | -1,496.133941 |
gdb_112373 | CCN1CC(=N)NC1=O | 2.74089 | 1.27685 | 0.92358 | 1.0587 | 75.93 | -0.2402 | 0.007 | 0.2472 | 1,266.684 | 0.149006 | -435.336509 | -435.327568 | -435.326624 | -435.371129 | 32.198 | -1,747.003881 | -1,757.39041 | -1,767.466322 | -1,625.234505 |
gdb_133326 | c1c(c(c(nn1)O)N)F | 2.42146 | 1.83925 | 1.04602 | 3.6514 | 64.93 | -0.2309 | -0.0281 | 0.2028 | 1,017.4954 | 0.089948 | -494.056241 | -494.04891 | -494.047966 | -494.087802 | 28.334 | -1,338.582746 | -1,345.536173 | -1,352.647105 | -1,248.152424 |
gdb_58325 | CC(C)C(C)COC=O | 3.72649 | 0.70508 | 0.62165 | 4.1903 | 84.15 | -0.276 | 0.01 | 0.286 | 1,826.5113 | 0.202827 | -425.459419 | -425.448232 | -425.447288 | -425.49708 | 39.444 | -2,132.925054 | -2,146.346216 | -2,159.387108 | -1,980.304825 |
gdb_40906 | C1OCC11C2CCCC12 | 3.35125 | 1.24109 | 1.21288 | 2.1141 | 81.43 | -0.2384 | 0.0687 | 0.3071 | 1,142.9449 | 0.185068 | -387.067756 | -387.060017 | -387.059072 | -387.100032 | 30.594 | -2,024.171469 | -2,037.979805 | -2,049.834077 | -1,881.79909 |
gdb_239 | CC(=N)NC=O | 7.49331 | 2.71579 | 2.01778 | 0.9105 | 50.18 | -0.2611 | -0.0177 | 0.2434 | 587.7789 | 0.096761 | -302.588564 | -302.582194 | -302.58125 | -302.618688 | 21.828 | -1,138.495226 | -1,145.162509 | -1,151.682328 | -1,061.650474 |
gdb_9012 | CC#CCC(O)C#N | 6.82243 | 0.82506 | 0.76097 | 3.7634 | 71 | -0.2608 | 0.0081 | 0.2689 | 1,440.2934 | 0.116245 | -362.645991 | -362.636493 | -362.635549 | -362.682012 | 31.515 | -1,515.439255 | -1,522.811231 | -1,531.108782 | -1,417.663313 |
gdb_125924 | CC1CC2=CON=C2C1 | 4.53541 | 1.18338 | 0.97077 | 3.563 | 77.57 | -0.2499 | -0.0073 | 0.2426 | 1,201.3372 | 0.149829 | -401.958693 | -401.951292 | -401.950348 | -401.990562 | 29.077 | -1,807.471904 | -1,818.826051 | -1,828.901963 | -1,684.592464 |
gdb_70869 | CC12CC3(O)CC1(C)C23 | 2.66493 | 1.56594 | 1.18045 | 1.1438 | 83 | -0.2303 | 0.0802 | 0.3105 | 1,125.9693 | 0.180782 | -387.05232 | -387.043241 | -387.042297 | -387.085203 | 35.705 | -2,014.48524 | -2,027.452714 | -2,039.307614 | -1,872.493759 |
gdb_27295 | Cc1cc(=O)c(c[nH]1)C | 3.16528 | 1.31129 | 0.93791 | 6.3826 | 83.99 | -0.2087 | -0.0065 | 0.2022 | 1,245.1589 | 0.148369 | -402.026941 | -402.018153 | -402.017209 | -402.06026 | 32.787 | -1,850.298138 | -1,860.781931 | -1,870.857843 | -1,728.328586 |
gdb_127679 | CN1N=CNC(=N)C1=O | 2.52982 | 1.87634 | 1.08459 | 5.1858 | 73.48 | -0.2224 | -0.0335 | 0.1889 | 1,044.5014 | 0.114152 | -450.151114 | -450.142998 | -450.142054 | -450.184639 | 29.301 | -1,482.405299 | -1,490.643237 | -1,498.940161 | -1,379.697136 |
gdb_106826 | CCC12CC1(CC2)OC | 2.79722 | 1.13278 | 0.94942 | 0.7548 | 87.06 | -0.2385 | 0.0903 | 0.3288 | 1,380.7683 | 0.204335 | -388.259729 | -388.249764 | -388.24882 | -388.294755 | 37.047 | -2,144.293634 | -2,158.48224 | -2,171.523132 | -1,990.275943 |
gdb_103943 | CCC1(C)CC2(CC2)O1 | 3.0521 | 1.11503 | 1.00105 | 1.4475 | 86.32 | -0.2214 | 0.0814 | 0.3028 | 1,342.0528 | 0.203763 | -388.274299 | -388.264573 | -388.263629 | -388.308801 | 37.559 | -2,153.43644 | -2,167.775021 | -2,180.815913 | -1,999.089934 |
gdb_111386 | OCC1C2NC2C1C#N | 2.21609 | 1.68142 | 1.14988 | 5.3649 | 71.82 | -0.2474 | 0.0194 | 0.2668 | 1,074.0177 | 0.1368 | -417.965056 | -417.956769 | -417.955824 | -417.998107 | 30.956 | -1,662.860572 | -1,672.769567 | -1,682.251855 | -1,547.100222 |
gdb_96344 | CC1(O)CCOCC1O | 2.20899 | 1.62259 | 1.33446 | 2.1952 | 73.67 | -0.2461 | 0.0648 | 0.3109 | 1,078.3802 | 0.182471 | -461.372167 | -461.363118 | -461.362173 | -461.404978 | 35.917 | -1,941.840406 | -1,954.825449 | -1,966.679722 | -1,799.291696 |
gdb_132987 | CN1C=CC=C(F)C1=N | 2.43266 | 1.79555 | 1.03968 | 3.1504 | 77.58 | -0.1919 | -0.0271 | 0.1648 | 1,081.2605 | 0.125616 | -442.074335 | -442.066612 | -442.065668 | -442.106494 | 29.641 | -1,634.874298 | -1,644.248655 | -1,653.138575 | -1,525.326914 |
gdb_129432 | c1c([nH]nc1N)C(=O)N | 4.5545 | 1.0388 | 0.84725 | 3.6332 | 71.29 | -0.2106 | -0.0265 | 0.1841 | 1,277.2097 | 0.114979 | -450.184978 | -450.176554 | -450.175609 | -450.218152 | 31.279 | -1,503.655264 | -1,511.699929 | -1,519.996225 | -1,400.726845 |
gdb_12889 | CC1C2OCOC12C | 2.54283 | 2.45407 | 1.75018 | 1.2605 | 67.36 | -0.2402 | 0.0892 | 0.3294 | 850.1102 | 0.153127 | -384.92464 | -384.916695 | -384.915751 | -384.956677 | 29.518 | -1,701.879709 | -1,712.891865 | -1,722.968404 | -1,581.599411 |
gdb_53935 | CC(=O)C(C)(C)C(=O)C | 1.86051 | 1.42885 | 1.34485 | 0.9856 | 78.97 | -0.2428 | -0.0455 | 0.1973 | 1,173.4255 | 0.177472 | -424.276291 | -424.265215 | -424.26427 | -424.312709 | 39.743 | -2,018.353206 | -2,030.066916 | -2,041.921189 | -1,878.323945 |
gdb_30030 | Cn1cnc2c1c[nH]c2 | 3.39984 | 1.66682 | 1.12642 | 3.6856 | 78.69 | -0.1792 | 0.0173 | 0.1966 | 1,030.3792 | 0.127978 | -396.969897 | -396.962578 | -396.961634 | -397.001615 | 28.187 | -1,653.970024 | -1,663.597895 | -1,672.487815 | -1,544.006602 |
gdb_47990 | O=CC#CC1C2COC12 | 4.8712 | 0.7693 | 0.73229 | 4.743 | 79.98 | -0.2511 | -0.0581 | 0.193 | 1,506.4686 | 0.111214 | -420.550609 | -420.54239 | -420.541446 | -420.584806 | 28.847 | -1,564.009079 | -1,572.184266 | -1,580.48119 | -1,462.699006 |
gdb_45665 | O=C1CN=C2OC3C2C13 | 3.24837 | 1.81897 | 1.43236 | 4.0852 | 66.75 | -0.2533 | -0.0464 | 0.2069 | 872.7772 | 0.101257 | -436.610329 | -436.603984 | -436.60304 | -436.641011 | 25.502 | -1,452.879745 | -1,461.341704 | -1,469.045632 | -1,355.741352 |
gdb_50360 | O=CC1CC2CCC2O1 | 2.45076 | 1.65885 | 1.46082 | 3.0589 | 74.27 | -0.24 | -0.0245 | 0.2155 | 1,001.3239 | 0.160046 | -423.02885 | -423.02105 | -423.020106 | -423.061429 | 29.899 | -1,863.424371 | -1,875.416696 | -1,886.085604 | -1,734.357065 |
gdb_30937 | CCc1c([nH]c(=O)[nH]1)C | 2.33725 | 1.3169 | 0.89392 | 4.2353 | 80 | -0.183 | 0.0448 | 0.2278 | 1,323.8798 | 0.159457 | -419.286755 | -419.277156 | -419.276212 | -419.321342 | 34.933 | -1,864.38697 | -1,875.249778 | -1,885.918686 | -1,736.219512 |
gdb_29398 | CC1=CNC(OC=N)=N1 | 4.59624 | 0.94363 | 0.78671 | 2.2515 | 75.85 | -0.2108 | 0.0064 | 0.2172 | 1,405.8824 | 0.124836 | -434.110446 | -434.101793 | -434.100849 | -434.14467 | 30.72 | -1,605.489934 | -1,614.28008 | -1,623.17 | -1,496.843026 |
gdb_106422 | OCC12CC(C1)C21CN1 | 2.76005 | 1.35614 | 1.15638 | 2.4096 | 79.94 | -0.2376 | 0.0656 | 0.3033 | 1,143.3416 | 0.171351 | -403.056418 | -403.047999 | -403.047055 | -403.089467 | 32.727 | -1,868.452601 | -1,880.94505 | -1,892.206954 | -1,732.94266 |
gdb_129541 | c1c(non1)OC(=O)N | 5.24854 | 1.05672 | 0.87962 | 5.1305 | 57.22 | -0.285 | -0.0444 | 0.2405 | 1,186.6667 | 0.077041 | -505.934177 | -505.926273 | -505.925329 | -505.968714 | 26.952 | -1,222.213084 | -1,227.917769 | -1,234.435705 | -1,139.992463 |
gdb_20825 | CCc1conc1N | 3.27988 | 1.78936 | 1.26076 | 3.4626 | 66.57 | -0.2301 | 0.0075 | 0.2377 | 964.1134 | 0.1314 | -379.923385 | -379.91557 | -379.914625 | -379.955696 | 28.767 | -1,540.559695 | -1,549.875694 | -1,558.765614 | -1,433.462107 |
gdb_56946 | OC(C#C)C1NC1C#N | 3.90595 | 1.03585 | 0.89863 | 5.7325 | 72.52 | -0.2782 | 0.0036 | 0.2818 | 1,246.7192 | 0.111314 | -416.743379 | -416.734561 | -416.733617 | -416.777277 | 32.109 | -1,524.098879 | -1,531.897561 | -1,540.194485 | -1,422.240991 |
gdb_106662 | OCC12CC1(O)C(=O)N2 | 2.79992 | 1.26742 | 1.03092 | 2.199 | 66.18 | -0.2435 | -0.0006 | 0.2429 | 1,153.6971 | 0.122873 | -474.997478 | -474.988655 | -474.98771 | -475.031296 | 32.402 | -1,558.800754 | -1,567.484224 | -1,576.373517 | -1,450.003244 |
gdb_65121 | C1CC=C(C1)C2(CC2)O | 3.31985 | 1.15858 | 0.9444 | 1.3662 | 86.1 | -0.2167 | 0.0292 | 0.2459 | 1,301.5261 | 0.183094 | -387.092511 | -387.083838 | -387.082894 | -387.125783 | 34.061 | -2,039.705454 | -2,052.927696 | -2,064.782596 | -1,897.958074 |
gdb_44511 | O=C1NC2C3CC2C3N1 | 4.52051 | 1.41786 | 1.24049 | 3.9071 | 72.23 | -0.2354 | 0.059 | 0.2944 | 997.2289 | 0.139668 | -418.013201 | -418.006382 | -418.005438 | -418.044346 | 27.782 | -1,693.071993 | -1,703.902171 | -1,713.385087 | -1,576.11561 |
gdb_20293 | C1CN1C1C2CC1O2 | 5.30034 | 1.53272 | 1.43398 | 2.0923 | 68.26 | -0.2313 | 0.0766 | 0.3079 | 905.7693 | 0.14257 | -363.745157 | -363.73841 | -363.737465 | -363.776519 | 26.155 | -1,577.324193 | -1,588.199551 | -1,597.682467 | -1,463.253724 |
gdb_35701 | N#CC1OCC11CCO1 | 2.53622 | 1.50756 | 1.12051 | 3.8291 | 68.82 | -0.2716 | -0.0078 | 0.2637 | 1,083.5637 | 0.124028 | -437.851853 | -437.843804 | -437.84286 | -437.885357 | 28.907 | -1,604.095609 | -1,613.265398 | -1,622.155318 | -1,495.357085 |
gdb_58217 | CC(C)C(C)C(O)C=O | 2.73167 | 0.94054 | 0.84932 | 2.1909 | 82.92 | -0.269 | -0.0374 | 0.2316 | 1,493.0148 | 0.202413 | -425.443579 | -425.43253 | -425.431586 | -425.480208 | 40.237 | -2,122.985311 | -2,136.49307 | -2,149.533962 | -1,969.717493 |
gdb_59369 | CC(O)C1CC(O)C=C1 | 2.75551 | 1.29587 | 1.15094 | 2.4119 | 79.71 | -0.2441 | 0.002 | 0.2461 | 1,180.5104 | 0.182765 | -424.238472 | -424.229445 | -424.228501 | -424.271786 | 35.242 | -1,994.621443 | -2,007.620919 | -2,019.475819 | -1,852.644394 |
gdb_36535 | C1COCCN1CC#N | 3.90023 | 0.97831 | 0.83365 | 3.2397 | 76.79 | -0.2416 | 0.0187 | 0.2604 | 1,356.2519 | 0.161225 | -419.208186 | -419.199896 | -419.198952 | -419.241456 | 31.077 | -1,815.084215 | -1,826.768433 | -1,837.437341 | -1,686.090328 |
gdb_113861 | OCC1CC1C1CCO1 | 3.42448 | 0.96841 | 0.86185 | 2.0693 | 79.3 | -0.2484 | 0.0784 | 0.3267 | 1,409.385 | 0.182299 | -424.182655 | -424.173231 | -424.172286 | -424.217815 | 34.175 | -1,959.595773 | -1,972.346128 | -1,984.200401 | -1,818.777106 |
gdb_34982 | C#CC1C2C3NC3CN12 | 2.75496 | 1.69045 | 1.45811 | 2.4563 | 77.79 | -0.2172 | 0.0345 | 0.2517 | 957.34 | 0.137064 | -380.773167 | -380.765857 | -380.764913 | -380.804673 | 29.444 | -1,679.12435 | -1,689.647049 | -1,699.129965 | -1,562.650522 |
gdb_133088 | COc1nccc(n1)F | 3.86789 | 1.2026 | 0.9227 | 2.6006 | 67.33 | -0.2574 | -0.0366 | 0.2208 | 1,171.3764 | 0.101822 | -478.033631 | -478.026266 | -478.025322 | -478.065801 | 26.897 | -1,472.998939 | -1,480.820211 | -1,488.524139 | -1,376.573396 |
gdb_76776 | CC1C(O)C2(CN2)C1=O | 2.227 | 1.65229 | 1.09957 | 2.6028 | 73.73 | -0.2364 | -0.0373 | 0.1992 | 1,124.9743 | 0.146238 | -439.058151 | -439.049027 | -439.048083 | -439.092585 | 33.353 | -1,733.206841 | -1,743.479163 | -1,753.555075 | -1,611.680938 |
gdb_105860 | COC12C(O)C1NC2=N | 2.134 | 1.65001 | 1.28833 | 3.4503 | 70.9 | -0.2297 | 0.016 | 0.2457 | 1,059.4693 | 0.134907 | -455.08174 | -455.072923 | -455.071979 | -455.115312 | 32.494 | -1,599.404979 | -1,608.980767 | -1,618.463683 | -1,483.715538 |
gdb_107958 | CC12CC3N1CC23CO | 2.72952 | 1.35111 | 1.30938 | 2.9851 | 79.55 | -0.2229 | 0.0675 | 0.2903 | 1,108.1648 | 0.170048 | -403.050549 | -403.041875 | -403.04093 | -403.083712 | 33.306 | -1,864.76975 | -1,877.102185 | -1,888.363461 | -1,729.331345 |
gdb_23642 | c1c[nH]c(=O)nc1F | 3.93092 | 1.97423 | 1.3142 | 6.016 | 55.34 | -0.2511 | -0.0578 | 0.1933 | 811.7922 | 0.073943 | -438.757157 | -438.751263 | -438.750319 | -438.787422 | 22.048 | -1,203.699686 | -1,209.777739 | -1,215.703306 | -1,128.576819 |
gdb_38124 | C1OC2CC11NC1C=C2 | 2.50208 | 2.24715 | 1.61059 | 1.9672 | 75.27 | -0.2359 | -0.0099 | 0.2261 | 879.9944 | 0.151465 | -401.89532 | -401.888964 | -401.88802 | -401.925548 | 27.378 | -1,767.704776 | -1,779.71467 | -1,789.790582 | -1,643.795594 |
gdb_32232 | CNc1cnccc1O | 2.57397 | 1.54639 | 0.97442 | 3.3819 | 80.75 | -0.1949 | 0.0031 | 0.198 | 1,175.3071 | 0.138021 | -418.062271 | -418.054054 | -418.05311 | -418.094888 | 31.287 | -1,723.863859 | -1,733.81678 | -1,743.299696 | -1,607.83117 |
gdb_124566 | CC(C)Cc1[nH]ncn1 | 4.12719 | 0.89159 | 0.87324 | 2.9467 | 80.28 | -0.2542 | 0.0147 | 0.269 | 1,429.301 | 0.172502 | -399.371811 | -399.362711 | -399.361767 | -399.406898 | 33.117 | -1,905.489437 | -1,917.553925 | -1,928.815829 | -1,770.898169 |
gdb_3372 | OC1C2CCOC12 | 4.35567 | 2.74084 | 2.56114 | 1.8339 | 55.6 | -0.237 | 0.0763 | 0.3133 | 611.5821 | 0.126788 | -345.631797 | -345.62584 | -345.624895 | -345.661395 | 23.129 | -1,422.308762 | -1,431.902119 | -1,440.199671 | -1,322.99605 |
gdb_26618 | c1coc(=O)c(c1O)N | 2.39683 | 1.88666 | 1.0569 | 5.1213 | 70.9 | -0.1917 | -0.0306 | 0.1611 | 1,036.7897 | 0.101639 | -473.883478 | -473.875721 | -473.874776 | -473.915382 | 29.929 | -1,487.607348 | -1,495.182637 | -1,502.885938 | -1,390.979748 |
gdb_93331 | OC1COC(=N)C1C#N | 2.31771 | 1.72891 | 1.13398 | 4.7982 | 66.6 | -0.28 | 0.003 | 0.283 | 1,040.4879 | 0.113451 | -453.96851 | -453.960491 | -453.959546 | -454.001413 | 29.415 | -1,528.694755 | -1,536.994189 | -1,545.290486 | -1,425.956472 |
gdb_40269 | C1OC11COCC=CC1 | 2.85762 | 1.48209 | 1.11577 | 2.7712 | 77.55 | -0.245 | 0.0194 | 0.2645 | 1,120.1404 | 0.160005 | -422.997781 | -422.989779 | -422.988834 | -423.030757 | 30.768 | -1,843.928294 | -1,855.793862 | -1,866.462142 | -1,715.110109 |
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