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_86661 | CC1CN(C=O)C(C)=N1 | 3.18793 | 1.2149 | 0.93215 | 2.8549 | 80.51 | -0.2387 | -0.0149 | 0.2238 | 1,272.2532 | 0.159359 | -419.263775 | -419.254618 | -419.253674 | -419.298247 | 33.063 | -1,849.966813 | -1,861.10698 | -1,871.775888 | -1,721.727191 |
gdb_132054 | Cc1c(=O)[nH]cnc1F | 2.36865 | 1.85079 | 1.04563 | 2.3748 | 67.52 | -0.2408 | -0.0458 | 0.195 | 1,040.6674 | 0.101819 | -478.054261 | -478.046651 | -478.045707 | -478.086767 | 27.795 | -1,485.94445 | -1,493.611982 | -1,501.31591 | -1,389.72975 |
gdb_125828 | Cc1c(non1)C(=N)N | 2.68579 | 1.56462 | 0.99552 | 3.4422 | 69.67 | -0.2555 | -0.0537 | 0.2018 | 1,118.9076 | 0.112782 | -450.106791 | -450.09843 | -450.097486 | -450.140043 | 30.562 | -1,454.592217 | -1,462.676416 | -1,470.97334 | -1,351.712744 |
gdb_12464 | N=C1OCOCC=C1 | 3.75108 | 1.98123 | 1.36756 | 3.1718 | 67.17 | -0.2488 | -0.0352 | 0.2136 | 868.6869 | 0.120979 | -399.804128 | -399.797389 | -399.796445 | -399.835282 | 25.3 | -1,477.995793 | -1,487.098439 | -1,495.39599 | -1,376.909741 |
gdb_66153 | CC1(COC2CC2)CN1 | 3.84649 | 0.81863 | 0.75855 | 1.4552 | 83.61 | -0.2406 | 0.0812 | 0.3218 | 1,602.7345 | 0.192942 | -404.297859 | -404.288134 | -404.28719 | -404.333432 | 36.098 | -2,019.616381 | -2,033.066409 | -2,045.514305 | -1,872.319311 |
gdb_13665 | CC1CN1CCC#N | 5.3589 | 0.9142 | 0.83431 | 4.2449 | 73.52 | -0.2423 | 0.0369 | 0.2792 | 1,360.2664 | 0.153195 | -343.972321 | -343.963579 | -343.962635 | -344.006301 | 30.988 | -1,707.600709 | -1,718.112739 | -1,728.189279 | -1,588.435495 |
gdb_108529 | CCC12CCN3C1CC23 | 2.74341 | 1.60243 | 1.22903 | 1.6308 | 85.29 | -0.2256 | 0.0856 | 0.3112 | 1,111.6005 | 0.19636 | -367.161714 | -367.153809 | -367.152865 | -367.194029 | 32.045 | -2,070.860021 | -2,085.452743 | -2,097.900639 | -1,921.77455 |
gdb_2352 | C1CC(C1)C(=O)N | 5.66944 | 1.73916 | 1.68232 | 3.4019 | 61.32 | -0.2421 | 0.0292 | 0.2713 | 802.9662 | 0.137487 | -325.804528 | -325.796982 | -325.796038 | -325.837212 | 26.655 | -1,518.42808 | -1,527.912879 | -1,536.804054 | -1,414.314297 |
gdb_117828 | CCC(C)(CC)CCO | 2.19957 | 0.93231 | 0.81592 | 1.3199 | 91.9 | -0.2607 | 0.0711 | 0.3317 | 1,622.1912 | 0.249602 | -390.695757 | -390.683663 | -390.682719 | -390.733026 | 44.406 | -2,417.219889 | -2,433.626739 | -2,449.039615 | -2,237.867776 |
gdb_108413 | OCC12CCC1C2C=O | 2.00329 | 1.40848 | 1.00095 | 2.8994 | 77.07 | -0.2425 | -0.0248 | 0.2177 | 1,237.6295 | 0.158575 | -422.998909 | -422.990028 | -422.989084 | -423.032916 | 32.959 | -1,844.636124 | -1,855.950111 | -1,866.619019 | -1,716.464901 |
gdb_57506 | CC(C)(C)OC(=N)C#C | 2.98676 | 1.02669 | 0.92209 | 0.7198 | 84.66 | -0.2601 | -0.0243 | 0.2359 | 1,373.1869 | 0.166819 | -403.130581 | -403.12011 | -403.119165 | -403.165601 | 39.003 | -1,914.990551 | -1,926.195351 | -1,937.456628 | -1,780.71743 |
gdb_104743 | CCC1(CC)NC1C#N | 2.61337 | 1.1407 | 0.92995 | 5 | 83.77 | -0.268 | 0.0166 | 0.2846 | 1,347.1348 | 0.18156 | -383.267911 | -383.257777 | -383.256833 | -383.303166 | 36.901 | -1,988.895423 | -2,001.200247 | -2,013.055147 | -1,848.032203 |
gdb_89115 | CC1OC1CCCC=O | 5.52948 | 0.52672 | 0.51103 | 3.2582 | 81.35 | -0.2492 | -0.0207 | 0.2286 | 2,140.0152 | 0.179479 | -424.222393 | -424.211964 | -424.21102 | -424.259708 | 36.086 | -1,984.531725 | -1,996.651434 | -2,008.506334 | -1,845.06534 |
gdb_69812 | CC12OC1C1CC1C=C2 | 3.20888 | 1.60517 | 1.26802 | 1.7945 | 80.35 | -0.2354 | 0.0053 | 0.2407 | 1,038.2203 | 0.160479 | -385.881632 | -385.874103 | -385.873158 | -385.913123 | 30.747 | -1,907.719604 | -1,919.882611 | -1,930.550891 | -1,778.225592 |
gdb_118990 | OCCC1(O)CCC=C1 | 3.44875 | 0.89562 | 0.87292 | 2.3841 | 80.11 | -0.2474 | 0.0114 | 0.2588 | 1,437.795 | 0.181975 | -424.231954 | -424.222302 | -424.221358 | -424.266834 | 36.072 | -1,990.531339 | -2,003.138622 | -2,014.993522 | -1,849.536969 |
gdb_94817 | OC1CCC2(CO2)C1O | 2.76123 | 1.50732 | 1.13171 | 3.2491 | 70.34 | -0.2497 | 0.0547 | 0.3044 | 1,095.8625 | 0.15991 | -460.151541 | -460.143406 | -460.142462 | -460.184573 | 32.175 | -1,803.738225 | -1,815.519706 | -1,826.188614 | -1,674.699157 |
gdb_103645 | OCC1(O)CC(O)C1O | 2.8329 | 1.13196 | 1.04324 | 2.4821 | 67.19 | -0.2484 | 0.05 | 0.2984 | 1,219.3024 | 0.156926 | -497.271149 | -497.261242 | -497.260297 | -497.30584 | 36.817 | -1,742.117469 | -1,752.786377 | -1,763.454657 | -1,613.863414 |
gdb_31526 | CCc1nc(c(o1)C)O | 3.08269 | 1.13161 | 0.88051 | 0.9311 | 76.79 | -0.2013 | 0.0118 | 0.2131 | 1,346.6974 | 0.14679 | -439.140457 | -439.13107 | -439.130125 | -439.175307 | 33.535 | -1,784.854597 | -1,794.961884 | -1,805.037169 | -1,663.589737 |
gdb_70506 | CC12OC1CC=C2C=O | 2.70023 | 1.57999 | 1.12403 | 3.8049 | 76.13 | -0.2516 | -0.064 | 0.1876 | 1,081.1148 | 0.13476 | -421.837074 | -421.82896 | -421.828016 | -421.869668 | 30.61 | -1,743.425825 | -1,753.444006 | -1,762.926922 | -1,627.738893 |
gdb_55841 | NC(=O)CC1CC(=O)N1 | 4.59091 | 0.84959 | 0.76527 | 6.4131 | 70.2 | -0.2423 | 0.016 | 0.2583 | 1,442.3935 | 0.135637 | -455.206256 | -455.197096 | -455.196152 | -455.241424 | 32.853 | -1,677.53989 | -1,686.900442 | -1,696.383358 | -1,562.851953 |
gdb_18633 | OC1C2COC(=N)C12 | 3.28438 | 2.09766 | 1.83151 | 2.9364 | 61.95 | -0.2544 | 0.0144 | 0.2688 | 776.9025 | 0.120479 | -399.796285 | -399.789569 | -399.788625 | -399.827067 | 25.918 | -1,473.07424 | -1,482.191318 | -1,490.48887 | -1,371.754754 |
gdb_130181 | c12c(n[nH]c1[nH]nn2)N | 3.55927 | 1.67032 | 1.13844 | 3.6384 | 66.15 | -0.212 | -0.0113 | 0.2007 | 964.3349 | 0.092941 | -445.082371 | -445.075345 | -445.074401 | -445.113525 | 26.882 | -1,278.735958 | -1,285.880148 | -1,292.99108 | -1,187.550742 |
gdb_103074 | CCC1(C)C(C)C1(C)O | 1.98946 | 1.30495 | 1.10935 | 1.3946 | 89.41 | -0.2369 | 0.0712 | 0.3081 | 1,326.778 | 0.225212 | -389.489452 | -389.477846 | -389.476902 | -389.525211 | 43.326 | -2,288.104264 | -2,303.040234 | -2,317.267118 | -2,121.175575 |
gdb_57277 | CC(C)(C#N)N1CCC1 | 2.26589 | 1.35089 | 1.22831 | 3.1815 | 82.85 | -0.2337 | 0.0369 | 0.2706 | 1,183.8859 | 0.18177 | -383.268141 | -383.258464 | -383.25752 | -383.302286 | 36.043 | -1,989.03975 | -2,001.631346 | -2,013.486246 | -1,847.479995 |
gdb_21636 | c1c(nn(n1)C=O)N | 7.21331 | 1.38614 | 1.164 | 5.0757 | 62.22 | -0.2402 | -0.0563 | 0.1839 | 937.4029 | 0.085671 | -410.856805 | -410.850138 | -410.849194 | -410.887674 | 24.209 | -1,201.914423 | -1,208.395336 | -1,214.9139 | -1,120.037677 |
gdb_126456 | CCc1nc(on1)C#N | 4.55383 | 0.97014 | 0.8375 | 3.4985 | 71.76 | -0.3089 | -0.0875 | 0.2214 | 1,324.6747 | 0.101156 | -432.881302 | -432.873274 | -432.87233 | -432.914784 | 28.064 | -1,462.042632 | -1,469.447865 | -1,477.151793 | -1,366.301074 |
gdb_62575 | CC1(C)C2C1C1CC2C1 | 3.25663 | 1.41531 | 1.25427 | 0.021 | 89.4 | -0.2441 | 0.0926 | 0.3367 | 1,130.7296 | 0.208132 | -351.113289 | -351.105356 | -351.104412 | -351.145087 | 33.405 | -2,189.077069 | -2,204.541401 | -2,217.582293 | -2,033.289802 |
gdb_103580 | CC1(CO)OC(=N)C=C1 | 2.77456 | 1.30966 | 1.13405 | 3.9099 | 76.7 | -0.2469 | -0.0387 | 0.2082 | 1,143.6362 | 0.147486 | -439.108863 | -439.100281 | -439.099337 | -439.141934 | 32.829 | -1,765.029077 | -1,775.64151 | -1,785.717422 | -1,642.64788 |
gdb_402 | CC1(CO1)C#C | 6.03973 | 3.14206 | 2.43199 | 1.7508 | 52.23 | -0.2616 | 0.0263 | 0.2879 | 548.2216 | 0.094019 | -269.176124 | -269.169791 | -269.168847 | -269.205558 | 22.957 | -1,177.236377 | -1,183.928133 | -1,190.447951 | -1,100.574857 |
gdb_16943 | CC1=CC2CC1C=C2 | 3.8182 | 2.02335 | 1.8558 | 0.3016 | 75.94 | -0.2112 | 0.0045 | 0.2157 | 817.5113 | 0.156088 | -310.666194 | -310.659693 | -310.658748 | -310.696383 | 26.941 | -1,813.054224 | -1,824.973757 | -1,835.049669 | -1,692.126337 |
gdb_50860 | N=COC(=O)CN1CC1 | 6.21029 | 0.72429 | 0.67139 | 1.5393 | 73.05 | -0.247 | -0.0235 | 0.2235 | 1,636.3188 | 0.134384 | -455.135844 | -455.126698 | -455.125753 | -455.171233 | 31.632 | -1,633.355726 | -1,642.725063 | -1,652.207352 | -1,518.806468 |
gdb_21581 | c1cnoc(=O)c1N | 3.54378 | 2.36919 | 1.41999 | 5.6659 | 61.68 | -0.2315 | -0.0584 | 0.1731 | 789.2989 | 0.084482 | -414.67437 | -414.667554 | -414.66661 | -414.705481 | 24.967 | -1,248.309929 | -1,254.69797 | -1,261.216534 | -1,166.945229 |
gdb_119229 | CCCC1(CN1C)C=O | 1.87589 | 1.31549 | 0.89588 | 2.9467 | 84.09 | -0.2367 | -0.0217 | 0.215 | 1,404.0763 | 0.191577 | -404.335137 | -404.324728 | -404.323784 | -404.37067 | 37.71 | -2,043.008662 | -2,056.029473 | -2,068.477369 | -1,895.686491 |
gdb_24073 | c1c([nH]cn1)NCC#N | 7.03818 | 0.74597 | 0.70459 | 1.9893 | 72.37 | -0.2318 | 0.0076 | 0.2395 | 1,504.5017 | 0.115098 | -413.019121 | -413.011015 | -413.010071 | -413.053425 | 28.624 | -1,536.254356 | -1,544.499197 | -1,552.796121 | -1,434.291046 |
gdb_28938 | Cc1cncn1CC#C | 2.91548 | 1.28506 | 1.02373 | 3.7875 | 79.7 | -0.2149 | 0.0195 | 0.2344 | 1,180.229 | 0.136056 | -380.872384 | -380.863703 | -380.862759 | -380.906238 | 31.743 | -1,741.383911 | -1,751.046294 | -1,760.52921 | -1,626.383474 |
gdb_71685 | CC12OC3C4C1CN4C23 | 2.89806 | 2.20122 | 1.69335 | 1.2145 | 72.99 | -0.2265 | 0.0638 | 0.2903 | 854.7893 | 0.149703 | -401.875054 | -401.868672 | -401.867728 | -401.9054 | 27.059 | -1,754.987678 | -1,766.981258 | -1,777.05717 | -1,631.152542 |
gdb_104523 | CCC1(CC#C)CCO1 | 2.14811 | 1.36194 | 1.01704 | 1.971 | 83.7 | -0.2407 | 0.049 | 0.2897 | 1,273.5934 | 0.180276 | -387.04569 | -387.035803 | -387.034859 | -387.080806 | 36.621 | -2,010.324855 | -2,022.785302 | -2,034.640202 | -1,869.734602 |
gdb_19630 | C1OC11C2C3OC1C23 | 4.94526 | 2.02723 | 1.85885 | 1.1823 | 60.01 | -0.2325 | 0.0689 | 0.3015 | 726.0679 | 0.107206 | -382.430988 | -382.425245 | -382.424301 | -382.460637 | 23.178 | -1,392.793876 | -1,401.633595 | -1,409.338151 | -1,297.75701 |
gdb_132520 | Cc1ccc(cc1F)O | 3.08078 | 1.30154 | 0.92017 | 0.4951 | 76.07 | -0.2169 | 0.0007 | 0.2176 | 1,199.2244 | 0.12389 | -445.928736 | -445.92064 | -445.919696 | -445.961426 | 30.794 | -1,704.384725 | -1,713.525649 | -1,722.415569 | -1,595.530739 |
gdb_131802 | c1c(onn1)CCCO | 6.34825 | 0.65384 | 0.59938 | 4.9064 | 70.95 | -0.2684 | -0.0338 | 0.2346 | 1,749.4924 | 0.134934 | -455.120156 | -455.111171 | -455.110227 | -455.155557 | 31.144 | -1,623.511365 | -1,632.981731 | -1,642.464647 | -1,508.969637 |
gdb_17714 | CN1C2C3C1C2C3=O | 6.96667 | 1.52487 | 1.46264 | 2.7197 | 65.57 | -0.2236 | 0.0011 | 0.2247 | 861.1667 | 0.118629 | -362.574107 | -362.567679 | -362.566734 | -362.604449 | 25.101 | -1,470.331398 | -1,479.629826 | -1,487.92675 | -1,368.991832 |
gdb_112529 | COC1CC(C#N)C1O | 2.10769 | 1.39447 | 1.25502 | 4.967 | 72.42 | -0.2669 | 0.0294 | 0.2963 | 1,131.887 | 0.146789 | -439.074855 | -439.065688 | -439.064744 | -439.10908 | 33.18 | -1,743.688751 | -1,753.934091 | -1,764.010003 | -1,622.031699 |
gdb_97810 | OCC#CC1CC1CO | 2.65898 | 0.80679 | 0.67991 | 2.3176 | 82.16 | -0.248 | 0.0231 | 0.2712 | 1,674.5613 | 0.157869 | -422.971738 | -422.961588 | -422.960644 | -423.008616 | 35.818 | -1,827.586077 | -1,838.103755 | -1,848.772663 | -1,701.216432 |
gdb_62090 | CC(COC=O)C(N)=O | 4.24511 | 0.71616 | 0.68862 | 4.6886 | 70.23 | -0.2594 | 0.008 | 0.2674 | 1,621.4265 | 0.145101 | -476.281206 | -476.270647 | -476.269703 | -476.318896 | 35.552 | -1,736.500008 | -1,745.871228 | -1,755.94714 | -1,616.761251 |
gdb_6751 | C[NH2+]CC#CC([O-])=O | 7.55655 | 0.68482 | 0.63638 | 5.201 | 69.08 | -0.2453 | -0.0401 | 0.2052 | 1,688.2701 | 0.117438 | -399.784063 | -399.774995 | -399.774051 | -399.819651 | 30.25 | -1,465.404825 | -1,473.046002 | -1,481.343554 | -1,367.101148 |
gdb_113851 | CCC1OC1C1CCC1 | 3.82944 | 0.80574 | 0.74384 | 1.7369 | 87.21 | -0.2546 | 0.0841 | 0.3387 | 1,654.6889 | 0.205345 | -388.266797 | -388.257138 | -388.256193 | -388.302372 | 35.651 | -2,148.728868 | -2,163.109492 | -2,176.149756 | -1,995.055679 |
gdb_46963 | O=C1CCC2CC=CN12 | 2.88446 | 1.70502 | 1.13504 | 3.743 | 79.35 | -0.2095 | 0.0009 | 0.2104 | 1,057.3421 | 0.150835 | -402.008434 | -402.001197 | -402.000253 | -402.040245 | 28.405 | -1,838.684829 | -1,850.141888 | -1,860.2178 | -1,715.768993 |
gdb_26564 | c1c[nH]c(c(c1=O)N)O | 2.32477 | 1.89097 | 1.0484 | 4.2721 | 70.93 | -0.213 | -0.0087 | 0.2043 | 1,057.5659 | 0.11503 | -454.009337 | -454.001319 | -454.000375 | -454.042535 | 29.937 | -1,554.314065 | -1,562.614127 | -1,570.911051 | -1,451.760897 |
gdb_20180 | C1CC2C3OC(=N1)C23 | 3.93134 | 2.64863 | 1.99304 | 3.6455 | 64.3 | -0.2313 | -0.0277 | 0.2036 | 691.691 | 0.120638 | -362.575098 | -362.569467 | -362.568523 | -362.604439 | 23.411 | -1,470.95326 | -1,480.751813 | -1,489.049364 | -1,368.985557 |
gdb_56332 | C(CC(=O)N)COC=O | 5.41404 | 0.52874 | 0.49463 | 6.8647 | 71.03 | -0.2576 | 0.0098 | 0.2674 | 2,095.9911 | 0.145219 | -476.279888 | -476.269281 | -476.268336 | -476.318465 | 34.996 | -1,735.672951 | -1,745.01405 | -1,755.089335 | -1,616.490794 |
gdb_44357 | N=C1CC2CC3C(O1)C23 | 3.25497 | 1.65389 | 1.39575 | 3.3818 | 75.91 | -0.2424 | 0.0309 | 0.2733 | 963.2373 | 0.150768 | -401.936862 | -401.930069 | -401.929125 | -401.968111 | 27.836 | -1,793.772755 | -1,805.508428 | -1,815.58434 | -1,670.504259 |
gdb_48640 | O=CC12OC(C=C1)C=C2 | 3.39683 | 1.5627 | 1.42843 | 4.185 | 68.84 | -0.2345 | -0.0327 | 0.2018 | 929.4175 | 0.111992 | -420.593332 | -420.586457 | -420.585513 | -420.624594 | 27.429 | -1,590.818146 | -1,599.836706 | -1,608.13363 | -1,487.666334 |
gdb_106624 | CCC12CC(OC1)C2O | 2.68348 | 1.36281 | 1.22025 | 1.6098 | 77.2 | -0.2405 | 0.0774 | 0.3178 | 1,145.1743 | 0.183424 | -424.210347 | -424.201898 | -424.200954 | -424.243212 | 33.449 | -1,976.972752 | -1,990.334929 | -2,002.189829 | -1,834.713952 |
gdb_107704 | CCC12NC3(C)C1NC23 | 3.23449 | 1.3023 | 1.10813 | 1.4331 | 83.2 | -0.2186 | 0.0735 | 0.292 | 1,200.2533 | 0.182498 | -383.170884 | -383.162179 | -383.161235 | -383.204012 | 33.865 | -1,928.010107 | -1,941.211642 | -1,953.066542 | -1,785.812175 |
gdb_31682 | c1c(coc1CO)C=O | 4.98985 | 0.86577 | 0.74665 | 2.5357 | 71.22 | -0.2399 | -0.0518 | 0.1881 | 1,425.3607 | 0.112154 | -457.794942 | -457.786624 | -457.78568 | -457.828683 | 29.433 | -1,580.654383 | -1,588.766819 | -1,597.063743 | -1,478.802142 |
gdb_1605 | CC(O)C(=O)C#N | 4.39025 | 2.08156 | 1.5197 | 1.6656 | 52.44 | -0.2949 | -0.1024 | 0.1925 | 759.8649 | 0.087782 | -360.531172 | -360.523616 | -360.522672 | -360.563033 | 25.743 | -1,210.904117 | -1,216.827802 | -1,223.346993 | -1,132.759794 |
gdb_34393 | C#CC12CCC1COC2 | 2.6144 | 1.52722 | 1.26229 | 1.0579 | 81 | -0.2496 | 0.0436 | 0.2933 | 1,070.9945 | 0.160091 | -385.852379 | -385.844342 | -385.843398 | -385.885052 | 31.511 | -1,889.363083 | -1,901.207315 | -1,911.876223 | -1,760.610786 |
gdb_16028 | C1C2(COCO1)CO2 | 4.01013 | 1.87952 | 1.50494 | 3.1513 | 60.38 | -0.2534 | 0.078 | 0.3314 | 845.3224 | 0.13173 | -420.846615 | -420.839945 | -420.839001 | -420.87739 | 25.625 | -1,516.585087 | -1,526.619583 | -1,535.51013 | -1,408.627811 |
gdb_121497 | CCOC=NCC(C)C | 5.3228 | 0.52571 | 0.50346 | 2.6979 | 92.5 | -0.2446 | 0.0252 | 0.2698 | 2,319.5931 | 0.214244 | -405.559086 | -405.547511 | -405.546567 | -405.59731 | 40.473 | -2,183.196055 | -2,197.262297 | -2,210.896185 | -2,024.191549 |
gdb_107018 | CCC12NC1C(O)C2O | 2.98563 | 1.26178 | 1.06293 | 3.622 | 74.42 | -0.2324 | 0.0594 | 0.2918 | 1,201.1232 | 0.170403 | -440.241881 | -440.232526 | -440.231582 | -440.276266 | 35.101 | -1,848.15645 | -1,860.060923 | -1,871.322827 | -1,713.228837 |
gdb_32185 | CNc1cncn1C=O | 2.13678 | 1.67105 | 0.99596 | 4.0915 | 73.46 | -0.2278 | -0.0467 | 0.1811 | 1,155.2358 | 0.125638 | -434.106709 | -434.098342 | -434.097398 | -434.140353 | 29.71 | -1,603.144933 | -1,612.114547 | -1,621.004467 | -1,494.13407 |
gdb_125921 | CC1CC2=CNN=C2C1 | 4.4891 | 1.18943 | 0.97304 | 1.9257 | 81.7 | -0.2269 | 0.024 | 0.2509 | 1,216.5897 | 0.162941 | -382.107679 | -382.100079 | -382.099135 | -382.139635 | 30.136 | -1,888.691021 | -1,900.808847 | -1,911.477755 | -1,759.12861 |
gdb_115345 | CCC1OCC(O)C1O | 2.47458 | 1.30986 | 1.04305 | 1.4031 | 74.17 | -0.2473 | 0.0648 | 0.3121 | 1,241.3194 | 0.182764 | -461.367501 | -461.358302 | -461.357358 | -461.40176 | 35.027 | -1,938.912449 | -1,951.803366 | -1,963.658266 | -1,797.272372 |
gdb_122319 | OCCCC12CN1CC2 | 4.78755 | 0.67624 | 0.65145 | 1.1846 | 82.77 | -0.2278 | 0.0769 | 0.3047 | 1,778.0673 | 0.194052 | -404.299207 | -404.289624 | -404.28868 | -404.334549 | 35.282 | -2,020.462263 | -2,034.001398 | -2,046.449294 | -1,873.020239 |
gdb_51949 | O=CCCC(=O)C1CN1 | 5.93388 | 0.61722 | 0.59537 | 1.9517 | 75.86 | -0.2563 | -0.0353 | 0.221 | 1,820.0138 | 0.145561 | -439.08603 | -439.076487 | -439.075543 | -439.122385 | 32.684 | -1,750.701164 | -1,760.71056 | -1,770.786472 | -1,630.380706 |
gdb_113814 | CCC1CC1C1CC1O | 3.793 | 0.8005 | 0.71505 | 1.416 | 87.39 | -0.2395 | 0.0808 | 0.3203 | 1,666.8588 | 0.204727 | -388.260172 | -388.250147 | -388.249203 | -388.2957 | 37.639 | -2,144.571621 | -2,158.722576 | -2,171.763468 | -1,990.868939 |
gdb_3156 | CC1CCC11CO1 | 3.73164 | 2.68411 | 1.86398 | 1.7835 | 64.01 | -0.2548 | 0.0774 | 0.3322 | 737.3761 | 0.148019 | -309.691591 | -309.684615 | -309.683671 | -309.722307 | 26.427 | -1,596.163268 | -1,606.894927 | -1,616.379098 | -1,484.437173 |
gdb_83582 | CC1C2COC1CCC2 | 2.45923 | 1.60721 | 1.50856 | 1.5197 | 83.51 | -0.2381 | 0.0783 | 0.3165 | 1,060.9231 | 0.209645 | -388.321989 | -388.314103 | -388.313159 | -388.353763 | 32.486 | -2,183.362345 | -2,198.855542 | -2,211.896434 | -2,027.303994 |
gdb_67561 | CC12C3CC3N3C1CC23 | 2.80888 | 2.02571 | 1.48341 | 1.6139 | 81.63 | -0.2213 | 0.0944 | 0.3157 | 949.138 | 0.172903 | -365.929376 | -365.922456 | -365.921511 | -365.960059 | 29.778 | -1,925.408455 | -1,938.842168 | -1,950.103444 | -1,788.669851 |
gdb_11137 | COC1CC(CO)C1 | 6.41972 | 0.91529 | 0.86402 | 1.6861 | 72.53 | -0.2444 | 0.076 | 0.3204 | 1,365.0142 | 0.175883 | -386.113523 | -386.104401 | -386.103457 | -386.147729 | 32.7 | -1,820.062872 | -1,832.113554 | -1,843.376086 | -1,687.772679 |
gdb_54223 | CC(=O)C1(O)CCC1=O | 2.27923 | 1.53021 | 1.28492 | 1.0283 | 69.97 | -0.2481 | -0.0459 | 0.2022 | 1,065.8832 | 0.132479 | -458.988784 | -458.979505 | -458.978561 | -459.023033 | 33.765 | -1,701.949363 | -1,711.235868 | -1,720.718784 | -1,587.044935 |
gdb_60006 | CC(C)CC(O)CC#N | 3.99471 | 0.67004 | 0.65414 | 4.9904 | 83.58 | -0.2849 | 0.0296 | 0.3145 | 1,802.9552 | 0.191821 | -404.37372 | -404.362762 | -404.361818 | -404.410448 | 39.32 | -2,067.219841 | -2,079.896151 | -2,092.344047 | -1,920.647544 |
gdb_108243 | OCC12NCC1(O)C2O | 2.2286 | 1.4878 | 1.14573 | 3.8295 | 68.56 | -0.2187 | 0.0458 | 0.2645 | 1,120.9895 | 0.146782 | -476.151111 | -476.142044 | -476.141099 | -476.184831 | 34.135 | -1,654.864225 | -1,665.171688 | -1,675.246972 | -1,532.634257 |
gdb_43371 | O=C1C=CCC1C1CC1 | 2.96162 | 1.32257 | 0.96858 | 3.3203 | 81.65 | -0.2301 | -0.0426 | 0.1874 | 1,222.1124 | 0.1601 | -385.91357 | -385.905366 | -385.904422 | -385.947391 | 30.977 | -1,927.760986 | -1,939.500425 | -1,950.169333 | -1,799.72907 |
gdb_117601 | CCOC(C)(C#C)C#N | 2.08843 | 1.19326 | 0.99696 | 3.2094 | 79.27 | -0.2819 | -0.0047 | 0.2772 | 1,315.6512 | 0.143221 | -401.912585 | -401.902105 | -401.901161 | -401.948241 | 37.198 | -1,778.538719 | -1,787.960766 | -1,798.036678 | -1,658.035655 |
gdb_32346 | CNC1=COC(=N)C=C1 | 4.73408 | 1.0314 | 0.85262 | 4.5438 | 83.3 | -0.1885 | -0.0397 | 0.1488 | 1,323.2501 | 0.137369 | -418.028137 | -418.019967 | -418.019023 | -418.060902 | 31.14 | -1,702.444467 | -1,712.42688 | -1,721.909796 | -1,586.504649 |
gdb_113414 | CCC1CC11CC(=N)O1 | 4.73632 | 0.83863 | 0.79629 | 2.8989 | 82.38 | -0.2459 | 0.0294 | 0.2753 | 1,509.786 | 0.170017 | -403.139491 | -403.130477 | -403.129533 | -403.173543 | 33.971 | -1,920.581656 | -1,932.700737 | -1,943.962641 | -1,785.701106 |
gdb_83885 | CN1CCOC2C(O)C12 | 2.19531 | 1.77632 | 1.31164 | 3.136 | 75.22 | -0.2111 | 0.0703 | 0.2814 | 1,058.8428 | 0.17217 | -440.241044 | -440.232827 | -440.231883 | -440.27355 | 32.238 | -1,847.631225 | -1,860.249803 | -1,871.511707 | -1,711.524522 |
gdb_121646 | CCCNC(=O)C1CO1 | 3.36961 | 0.77307 | 0.69039 | 2.582 | 77.31 | -0.2469 | 0.0182 | 0.2651 | 1,698.7861 | 0.169933 | -440.300096 | -440.290117 | -440.289173 | -440.336724 | 35.004 | -1,884.686886 | -1,896.199794 | -1,907.461698 | -1,751.166776 |
gdb_111956 | CCC1N=CN(C)C1=N | 3.22193 | 1.18455 | 0.92387 | 3.5305 | 83.02 | -0.2235 | -0.0023 | 0.2212 | 1,318.6603 | 0.171582 | -399.36115 | -399.351716 | -399.350771 | -399.395768 | 33.963 | -1,898.799563 | -1,910.654463 | -1,921.91574 | -1,763.913994 |
gdb_98219 | CCC(=O)C(C)C(N)=O | 2.82472 | 0.94444 | 0.90352 | 2.4447 | 76.53 | -0.2413 | -0.0291 | 0.2122 | 1,430.8953 | 0.168696 | -440.35281 | -440.342227 | -440.341283 | -440.389366 | 37.509 | -1,917.765395 | -1,928.899288 | -1,940.161192 | -1,784.200105 |
gdb_108927 | CCC1=NC2(C)CC2O1 | 3.30341 | 1.19086 | 0.98821 | 0.8859 | 79.96 | -0.2355 | 0.0268 | 0.2624 | 1,283.3315 | 0.170353 | -403.166493 | -403.157579 | -403.156635 | -403.200217 | 33.646 | -1,937.525654 | -1,949.707486 | -1,960.96939 | -1,802.439281 |
gdb_67073 | CC12C3CC1(CN23)C#N | 2.70838 | 1.56441 | 1.33084 | 2.9762 | 77.31 | -0.2559 | 0.0078 | 0.2637 | 1,015.0189 | 0.136729 | -380.828122 | -380.8204 | -380.819456 | -380.860185 | 29.728 | -1,713.609107 | -1,723.873272 | -1,733.356188 | -1,597.484802 |
gdb_40624 | C1CC1C1C2CC1OC2 | 3.85127 | 1.07823 | 1.05773 | 1.733 | 82.37 | -0.2292 | 0.088 | 0.3171 | 1,248.5621 | 0.184864 | -387.048551 | -387.040981 | -387.040037 | -387.080918 | 30.673 | -2,012.120159 | -2,026.034543 | -2,037.889443 | -1,869.804883 |
gdb_15982 | CN=C1OCC11CN1 | 3.84509 | 1.63639 | 1.27218 | 1.0029 | 69.1 | -0.2471 | 0.0158 | 0.2629 | 972.8501 | 0.130761 | -379.88314 | -379.875326 | -379.874382 | -379.915681 | 27.793 | -1,515.305596 | -1,524.622222 | -1,533.512769 | -1,408.352334 |
gdb_109393 | CCC1=NCCCCO1 | 2.8962 | 1.19528 | 0.95192 | 1.8096 | 84.63 | -0.233 | 0.0194 | 0.2524 | 1,334.8496 | 0.19544 | -404.371084 | -404.361872 | -404.360928 | -404.405517 | 34.513 | -2,065.565728 | -2,079.337668 | -2,091.785564 | -1,917.553297 |
gdb_22280 | C1C(=NO)CN1C(=O)N | 4.76801 | 0.86824 | 0.75418 | 3.1586 | 70.95 | -0.2446 | -0.0074 | 0.2372 | 1,424.5793 | 0.123821 | -471.176422 | -471.167571 | -471.166627 | -471.210388 | 32.266 | -1,510.214615 | -1,518.879887 | -1,527.769807 | -1,401.149786 |
gdb_133370 | NC1=NNC(=N)N=C1F | 3.18493 | 1.47305 | 1.00853 | 3.8457 | 67.23 | -0.2075 | -0.0676 | 0.14 | 1,063.4232 | 0.090644 | -490.223071 | -490.21555 | -490.214606 | -490.255269 | 28.436 | -1,282.394963 | -1,289.228536 | -1,296.339468 | -1,192.004174 |
gdb_72682 | OC12CCC1(NC2)C#N | 2.32912 | 1.50331 | 1.46313 | 3.5644 | 73.48 | -0.2403 | 0.0059 | 0.2462 | 1,014.9569 | 0.1364 | -417.981064 | -417.972857 | -417.971913 | -418.013836 | 31.355 | -1,672.905736 | -1,682.864931 | -1,692.347847 | -1,556.970311 |
gdb_44181 | O=C1CC2C(NC12)C#C | 5.30594 | 1.01263 | 0.93506 | 3.161 | 75.94 | -0.2286 | -0.028 | 0.2006 | 1,219.5872 | 0.123298 | -400.682837 | -400.67482 | -400.673876 | -400.715701 | 30.414 | -1,634.712401 | -1,643.902898 | -1,652.792818 | -1,525.828294 |
gdb_5149 | c1c[nH]cc1CC#N | 5.6794 | 1.24759 | 1.13295 | 5.4909 | 67.51 | -0.2212 | 0.027 | 0.2483 | 1,017.2512 | 0.109428 | -341.63637 | -341.629305 | -341.628361 | -341.668771 | 25.774 | -1,497.473672 | -1,505.483825 | -1,513.18838 | -1,404.059545 |
gdb_71270 | CC12OC3C(CC1=O)C23 | 2.53364 | 2.10088 | 1.44114 | 3.3724 | 70.91 | -0.235 | -0.021 | 0.214 | 924.9823 | 0.135812 | -421.815504 | -421.808149 | -421.807204 | -421.847085 | 29.169 | -1,729.890456 | -1,740.384916 | -1,749.867205 | -1,613.567857 |
gdb_120051 | CCOC1C2C3CC1N23 | 4.37681 | 1.00647 | 0.96722 | 1.6804 | 78.66 | -0.2447 | 0.0705 | 0.3152 | 1,313.6791 | 0.171508 | -403.083794 | -403.075556 | -403.074612 | -403.117419 | 31.072 | -1,885.631287 | -1,898.237315 | -1,909.499219 | -1,750.482791 |
gdb_83718 | NC1C2NCC2OC1=N | 2.59967 | 1.75323 | 1.25325 | 3.5393 | 72.2 | -0.23 | 0.0275 | 0.2575 | 1,020.3542 | 0.151182 | -435.253454 | -435.245803 | -435.244859 | -435.285628 | 29.92 | -1,694.886121 | -1,706.082137 | -1,716.158049 | -1,571.581858 |
gdb_104015 | CCC1(O)CC2CC1O2 | 3.05546 | 1.34486 | 1.22826 | 1.7083 | 77.23 | -0.2426 | 0.0639 | 0.3065 | 1,128.4845 | 0.182743 | -424.208365 | -424.199857 | -424.198913 | -424.241002 | 33.907 | -1,975.729029 | -1,989.054183 | -2,000.909083 | -1,833.327157 |
gdb_29971 | Cn1cc(nc1)CC=O | 4.64195 | 0.84361 | 0.7793 | 5.2769 | 76.97 | -0.2209 | -0.0119 | 0.209 | 1,464.7251 | 0.135904 | -418.055987 | -418.047079 | -418.046135 | -418.091405 | 30.775 | -1,719.920593 | -1,729.439904 | -1,738.92282 | -1,605.645556 |
gdb_131375 | C1CNc2c1[nH]nc2O | 3.24483 | 1.54704 | 1.06764 | 2.5833 | 71.43 | -0.1816 | 0.0318 | 0.2134 | 1,069.7663 | 0.128216 | -434.071405 | -434.063978 | -434.063034 | -434.103094 | 28.716 | -1,580.991355 | -1,590.550827 | -1,599.440747 | -1,470.753712 |
gdb_54749 | NC(=O)C1C2NC(=O)C12 | 2.81366 | 1.38177 | 1.29628 | 5.0247 | 65.49 | -0.244 | -0.0054 | 0.2386 | 1,021.7947 | 0.113304 | -453.964974 | -453.957055 | -453.956111 | -453.998515 | 29.568 | -1,526.475883 | -1,534.838068 | -1,543.134992 | -1,424.137951 |
gdb_89204 | CC1OC2(C)C1NC2=N | 2.43743 | 1.61684 | 1.28224 | 3.7453 | 77.71 | -0.2308 | 0.0249 | 0.2557 | 1,078.3211 | 0.158563 | -419.187547 | -419.178794 | -419.177849 | -419.220546 | 33.485 | -1,802.133057 | -1,813.526738 | -1,824.195018 | -1,672.969114 |
gdb_57415 | CC(C)(C)N1CC(=O)C1 | 3.24973 | 1.02043 | 0.95274 | 2.8395 | 83.08 | -0.2215 | -0.0207 | 0.2008 | 1,349.6531 | 0.190718 | -404.34659 | -404.336556 | -404.335612 | -404.381129 | 38.068 | -2,050.195522 | -2,063.45165 | -2,075.899546 | -1,902.249608 |
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