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_69586 | OC12CC1C1(CC1)C=C2 | 3.4977 | 1.30542 | 1.18536 | 1.2501 | 81.95 | -0.2183 | 0.0184 | 0.2367 | 1,109.222 | 0.159388 | -385.867495 | -385.859604 | -385.85866 | -385.899365 | 32.247 | -1,898.848509 | -1,910.784358 | -1,921.453266 | -1,769.592323 |
gdb_57261 | CC(N)(C#N)C1(N)CC1 | 2.2208 | 1.43552 | 1.28604 | 3.0029 | 78.91 | -0.2379 | 0.0365 | 0.2744 | 1,124.1078 | 0.170451 | -399.317541 | -399.30762 | -399.306676 | -399.351475 | 38.014 | -1,871.434523 | -1,882.983827 | -1,894.245731 | -1,736.119738 |
gdb_96798 | CN=C1OC(=O)C2OC12 | 3.04762 | 1.43783 | 1.04388 | 2.33 | 66.32 | -0.2782 | -0.0445 | 0.2336 | 1,095.8833 | 0.100267 | -473.83653 | -473.828891 | -473.827947 | -473.869164 | 27.575 | -1,458.147056 | -1,465.796391 | -1,473.500319 | -1,361.977537 |
gdb_99173 | CNC(=O)NC1CCC1 | 5.22752 | 0.70985 | 0.6943 | 3.5379 | 82.38 | -0.233 | 0.067 | 0.3001 | 1,725.5982 | 0.182815 | -420.437442 | -420.427314 | -420.42637 | -420.473975 | 35.898 | -1,958.601799 | -1,970.90976 | -1,982.76466 | -1,818.284511 |
gdb_58886 | CC(O)C12NC1CC=C2 | 3.24829 | 1.31143 | 1.09019 | 2.3848 | 79.99 | -0.2233 | 0.0183 | 0.2416 | 1,170.4212 | 0.171251 | -403.131569 | -403.12293 | -403.121985 | -403.164533 | 33.765 | -1,915.610529 | -1,927.964927 | -1,939.226203 | -1,780.04725 |
gdb_72279 | CC12CC3COCC1N23 | 3.20369 | 1.58213 | 1.33731 | 0.8179 | 78.26 | -0.227 | 0.0851 | 0.3122 | 1,028.8286 | 0.173239 | -403.115219 | -403.107687 | -403.106742 | -403.146735 | 30.442 | -1,905.350757 | -1,918.399807 | -1,929.661084 | -1,768.878845 |
gdb_65712 | OC1(CC=O)CC1C=O | 4.37536 | 0.77843 | 0.74792 | 2.4138 | 71.76 | -0.2483 | -0.0398 | 0.2085 | 1,493.4558 | 0.131691 | -458.960012 | -458.950301 | -458.949357 | -458.995762 | 33.877 | -1,683.894674 | -1,692.910095 | -1,702.393011 | -1,569.932137 |
gdb_103701 | CCC1(C)CC1(C)C#N | 2.78264 | 1.13884 | 0.94698 | 4.3064 | 87.66 | -0.2727 | 0.0378 | 0.3105 | 1,343.8365 | 0.192219 | -367.232414 | -367.221883 | -367.220938 | -367.267577 | 38.822 | -2,115.224907 | -2,128.169791 | -2,140.617059 | -1,967.926582 |
gdb_132430 | CC1=CN=C(F)NC1=N | 3.21392 | 1.36324 | 0.96285 | 1.457 | 72.72 | -0.2215 | -0.0319 | 0.1896 | 1,135.9905 | 0.113788 | -458.147347 | -458.139683 | -458.138739 | -458.179523 | 29.022 | -1,532.085814 | -1,540.608014 | -1,548.904938 | -1,428.926472 |
gdb_123659 | C1C2NC3=C(ON=N3)C12 | 4.11071 | 1.62339 | 1.27298 | 4.9314 | 67.97 | -0.2119 | -0.0366 | 0.1753 | 923.039 | 0.103057 | -432.807651 | -432.801382 | -432.800438 | -432.838113 | 25.24 | -1,415.825966 | -1,424.334988 | -1,432.038916 | -1,318.189331 |
gdb_56744 | CC(C#N)C12CC(C1)O2 | 2.88976 | 1.3697 | 1.1155 | 4.7128 | 75.99 | -0.2504 | 0.0325 | 0.2829 | 1,126.1887 | 0.146965 | -401.898162 | -401.889772 | -401.888828 | -401.931532 | 31.555 | -1,769.488156 | -1,780.221698 | -1,790.29761 | -1,647.550607 |
gdb_72480 | CC12CC(CO1)OCC2 | 2.60093 | 1.75601 | 1.47399 | 0.8586 | 77.06 | -0.2405 | 0.0812 | 0.3217 | 1,001.9962 | 0.184904 | -424.246034 | -424.238407 | -424.237462 | -424.277465 | 31.59 | -1,999.366666 | -2,013.244655 | -2,025.098927 | -1,856.208018 |
gdb_71018 | OC12CC3(COC3C1)C2 | 3.71918 | 1.43296 | 1.29485 | 1.9749 | 75.14 | -0.2442 | 0.0691 | 0.3132 | 1,015.2429 | 0.16077 | -422.958564 | -422.951427 | -422.950483 | -422.989518 | 30.128 | -1,819.319273 | -1,831.727636 | -1,842.396544 | -1,689.232265 |
gdb_30996 | [NH3+]CC1=C([O-])OC(=O)O1 | 3.8521 | 0.89626 | 0.72988 | 3.8334 | 64.34 | -0.2718 | -0.0825 | 0.1893 | 1,472.8974 | 0.097051 | -511.027576 | -511.017736 | -511.016792 | -511.063309 | 33.224 | -1,441.354288 | -1,447.621847 | -1,455.325775 | -1,346.873395 |
gdb_66729 | CC12C3C4C(N14)C23C=O | 2.80051 | 1.63556 | 1.26947 | 3.2182 | 75.13 | -0.232 | -0.0256 | 0.2063 | 1,003.8603 | 0.122656 | -400.64333 | -400.635708 | -400.634764 | -400.675511 | 28.868 | -1,609.921403 | -1,619.359766 | -1,628.249686 | -1,500.608707 |
gdb_28504 | Cc1c(cc(cn1)O)O | 3.1317 | 1.35072 | 0.94931 | 2.3516 | 76.4 | -0.2154 | -0.0122 | 0.2032 | 1,179.0662 | 0.124559 | -437.952472 | -437.944285 | -437.943341 | -437.984848 | 31.425 | -1,667.234937 | -1,676.31813 | -1,685.20805 | -1,557.788582 |
gdb_31847 | Cc1cnc(cn1)OC | 5.06105 | 1.04589 | 0.87623 | 1.2858 | 80.77 | -0.2318 | -0.0393 | 0.1925 | 1,314.5203 | 0.136601 | -418.064662 | -418.056213 | -418.055269 | -418.098093 | 30.462 | -1,725.364233 | -1,735.171572 | -1,744.654488 | -1,609.842337 |
gdb_27981 | c1c(oc(=O)n1C=O)N | 3.86345 | 1.2467 | 0.94355 | 7.1308 | 64.33 | -0.2142 | -0.0292 | 0.1851 | 1,135.7204 | 0.089036 | -489.944946 | -489.936998 | -489.936054 | -489.977587 | 28.719 | -1,377.5749 | -1,384.141154 | -1,391.252086 | -1,287.787147 |
gdb_108299 | OCC12COC1C(=N)N2 | 2.87777 | 1.35436 | 1.06619 | 3.03 | 70.55 | -0.2419 | 0.0067 | 0.2486 | 1,129.2538 | 0.136214 | -455.094591 | -455.086321 | -455.085376 | -455.127853 | 30.976 | -1,607.469098 | -1,617.388132 | -1,626.870421 | -1,491.585128 |
gdb_50780 | C1C(CO1)C#CCC=O | 6.85917 | 0.52331 | 0.51141 | 1.5661 | 79.52 | -0.2519 | -0.0326 | 0.2193 | 2,071.4235 | 0.133673 | -421.779241 | -421.769704 | -421.768759 | -421.818144 | 31.727 | -1,707.135097 | -1,716.260333 | -1,725.742621 | -1,595.40712 |
gdb_128411 | CNCc1nc(no1)N | 4.25802 | 0.93884 | 0.90753 | 1.3624 | 70.55 | -0.2335 | -0.0091 | 0.2244 | 1,339.9729 | 0.137245 | -451.321144 | -451.312285 | -451.311341 | -451.356004 | 31.818 | -1,588.758034 | -1,598.306839 | -1,607.789755 | -1,473.516634 |
gdb_57146 | CC(C#CC=O)C(C)=O | 3.13702 | 0.77037 | 0.67634 | 1.8086 | 81.41 | -0.2552 | -0.0683 | 0.187 | 1,636.6224 | 0.131392 | -421.826712 | -421.81606 | -421.815116 | -421.865265 | 35.188 | -1,736.923577 | -1,745.34914 | -1,754.832056 | -1,624.975971 |
gdb_1559 | CCCN(C)C=O | 6.07641 | 1.25876 | 1.12732 | 3.9066 | 66.31 | -0.2392 | 0.0332 | 0.2724 | 1,077.4188 | 0.159028 | -327.009009 | -327.000262 | -326.999318 | -327.042747 | 29.774 | -1,646.399128 | -1,656.907394 | -1,666.984561 | -1,529.575778 |
gdb_82446 | CC1C2CC3(C)C2C13C | 2.2607 | 1.70201 | 1.32105 | 0.3114 | 89.66 | -0.2325 | 0.0901 | 0.3226 | 1,125.6629 | 0.205036 | -351.122707 | -351.113509 | -351.112565 | -351.155767 | 36.265 | -2,194.986949 | -2,209.657482 | -2,222.698374 | -2,039.991598 |
gdb_70026 | CC12NC1C1OCOC21 | 3.35224 | 1.55353 | 1.36477 | 2.9235 | 70.91 | -0.2198 | 0.0706 | 0.2904 | 992.3872 | 0.14907 | -439.034831 | -439.027427 | -439.026483 | -439.066482 | 29.098 | -1,718.573331 | -1,729.924969 | -1,740.000881 | -1,595.30107 |
gdb_127095 | Cn1c(ccn1)N(C)C | 2.66504 | 1.44503 | 1.06493 | 2.9513 | 82.9 | -0.2057 | 0.0326 | 0.2384 | 1,190.6485 | 0.171782 | -399.336542 | -399.327225 | -399.326281 | -399.37065 | 33.976 | -1,883.357822 | -1,895.28614 | -1,906.548045 | -1,748.152223 |
gdb_4830 | CCc1ccc([nH]1)N | 4.56009 | 1.31306 | 1.09297 | 1.3875 | 76.38 | -0.177 | 0.0544 | 0.2315 | 1,120.3562 | 0.155196 | -344.025028 | -344.016516 | -344.015571 | -344.05836 | 31.278 | -1,740.674825 | -1,751.331183 | -1,761.407095 | -1,621.102986 |
gdb_54795 | [O-]C(=O)C1C2CCC1[NH2+]2 | 2.99366 | 1.4634 | 1.37185 | 12.6738 | 72.3 | -0.1767 | -0.0053 | 0.1713 | 1,002.2116 | 0.1506 | -439.046692 | -439.039275 | -439.03833 | -439.07902 | 29.014 | -1,726.016215 | -1,737.359695 | -1,747.43498 | -1,603.168778 |
gdb_107588 | CCC12OC1COC2=O | 2.73973 | 1.59437 | 1.1488 | 4.0626 | 68.01 | -0.2602 | -0.0101 | 0.2501 | 1,076.0916 | 0.135689 | -458.99006 | -458.981924 | -458.98098 | -459.02292 | 30.199 | -1,702.750064 | -1,712.753813 | -1,722.236729 | -1,586.974026 |
gdb_5461 | c1[nH]c(c(n1)N)C#N | 3.68526 | 1.96635 | 1.28346 | 3.2303 | 65.39 | -0.2131 | -0.0199 | 0.1932 | 857.4322 | 0.08694 | -373.76022 | -373.753419 | -373.752475 | -373.791141 | 25.19 | -1,277.982319 | -1,284.379774 | -1,290.898337 | -1,196.394227 |
gdb_60218 | CC(O)CC1CC2OC12 | 3.77516 | 0.91212 | 0.82516 | 0.9706 | 78.31 | -0.2487 | 0.0706 | 0.3193 | 1,454.3572 | 0.180945 | -424.186149 | -424.176829 | -424.175884 | -424.22082 | 35.075 | -1,961.788289 | -1,974.603906 | -1,986.458178 | -1,820.66277 |
gdb_81317 | CC1C2NC1C(=C2)C#N | 3.92527 | 1.12463 | 1.0403 | 3.8648 | 81.56 | -0.2399 | -0.0559 | 0.184 | 1,181.6176 | 0.138105 | -380.843641 | -380.836114 | -380.83517 | -380.875602 | 29.365 | -1,723.347419 | -1,733.733948 | -1,743.216864 | -1,607.159108 |
gdb_119592 | CCCC12OC1CC=C2 | 4.31336 | 0.92753 | 0.84613 | 1.6686 | 83.91 | -0.241 | 0.0064 | 0.2475 | 1,457.2289 | 0.182175 | -387.090147 | -387.081277 | -387.080333 | -387.124119 | 33.743 | -2,038.222023 | -2,051.320646 | -2,063.175546 | -1,896.913899 |
gdb_34362 | N#CC12OCC1N1CC21 | 3.09807 | 1.62089 | 1.33023 | 3.6014 | 68.96 | -0.2584 | -0.0202 | 0.2382 | 952.3758 | 0.113487 | -416.728213 | -416.721319 | -416.720375 | -416.759459 | 26.987 | -1,514.582078 | -1,523.588087 | -1,531.885011 | -1,411.060036 |
gdb_133547 | C1CC1(C=O)C(F)(F)F | 2.01035 | 1.80802 | 1.25509 | 3.9558 | 55.57 | -0.2679 | -0.034 | 0.234 | 989.3206 | 0.095813 | -568.194009 | -568.185752 | -568.184808 | -568.227324 | 29.849 | -1,404.374555 | -1,411.636089 | -1,419.340017 | -1,308.946123 |
gdb_22038 | CC(=NO)CC(C)(C)C | 2.7933 | 0.9308 | 0.84919 | 0.5406 | 88.74 | -0.238 | 0.0127 | 0.2507 | 1,518.5343 | 0.213419 | -405.527293 | -405.515875 | -405.514931 | -405.563753 | 42.52 | -2,163.245661 | -2,177.410422 | -2,191.04431 | -2,003.13423 |
gdb_44381 | O=C1NC2C3CC(O1)C23 | 3.57763 | 1.65105 | 1.39646 | 5.1527 | 67.38 | -0.2419 | 0.0545 | 0.2964 | 920.2242 | 0.127569 | -437.903154 | -437.89666 | -437.895716 | -437.934025 | 26.431 | -1,636.287448 | -1,646.433014 | -1,655.322934 | -1,525.896693 |
gdb_48486 | O=CC1(CCOC1)C#N | 2.0925 | 1.60215 | 1.17468 | 2.9968 | 69.49 | -0.279 | -0.0554 | 0.2236 | 1,078.134 | 0.124183 | -437.904058 | -437.895634 | -437.89469 | -437.93818 | 29.805 | -1,636.854716 | -1,645.78919 | -1,654.67911 | -1,528.503992 |
gdb_62844 | CC1(O)C2OC11CCC21 | 2.60082 | 1.80759 | 1.49259 | 1.7195 | 76.52 | -0.2236 | 0.0573 | 0.2809 | 971.649 | 0.156946 | -422.876422 | -422.868191 | -422.867247 | -422.908418 | 33.223 | -1,767.774429 | -1,779.496297 | -1,790.165205 | -1,638.341285 |
gdb_58725 | CC(C)C12C3C4C3N1C24 | 3.54789 | 1.4119 | 1.22533 | 1.7229 | 80.79 | -0.2104 | 0.0686 | 0.279 | 1,093.2137 | 0.169986 | -365.896442 | -365.888217 | -365.887273 | -365.929143 | 32.258 | -1,904.742074 | -1,917.356887 | -1,928.618791 | -1,769.269783 |
gdb_128914 | c1conc1CCC#N | 7.16567 | 0.7329 | 0.67034 | 4.7768 | 71.4 | -0.2785 | -0.0216 | 0.2569 | 1,546.8081 | 0.11345 | -416.821371 | -416.81338 | -416.812436 | -416.855307 | 28.175 | -1,573.039561 | -1,581.357193 | -1,589.654117 | -1,471.205518 |
gdb_80615 | CC1C2CC(O2)C1(C)C | 2.06522 | 1.82985 | 1.44907 | 1.5854 | 83.93 | -0.2402 | 0.0828 | 0.323 | 1,077.6086 | 0.205949 | -388.279996 | -388.27118 | -388.270236 | -388.312482 | 35.757 | -2,157.011359 | -2,171.920973 | -2,184.961865 | -2,001.399795 |
gdb_88396 | CN1CC1C(C)(C)C=O | 2.11839 | 1.38117 | 1.16745 | 1.9368 | 83.03 | -0.2296 | -0.0264 | 0.2032 | 1,215.3492 | 0.190959 | -404.323733 | -404.313316 | -404.312372 | -404.35892 | 38.376 | -2,035.852549 | -2,048.868341 | -2,061.316237 | -1,888.31326 |
gdb_37386 | N1C2C1C1OC3C(O1)C23 | 3.05576 | 2.11627 | 1.9026 | 2.1453 | 65.21 | -0.2295 | 0.0685 | 0.2979 | 790.2116 | 0.128167 | -437.835351 | -437.829746 | -437.828802 | -437.864998 | 24.425 | -1,593.740456 | -1,604.443877 | -1,613.333797 | -1,482.581629 |
gdb_76485 | CC1C(C)C11CC(C)C1 | 2.84282 | 1.00806 | 0.93293 | 0.1028 | 94.18 | -0.2456 | 0.085 | 0.3306 | 1,468.6279 | 0.227473 | -352.345858 | -352.335419 | -352.334475 | -352.381226 | 39.353 | -2,334.67359 | -2,350.34249 | -2,364.569374 | -2,167.755568 |
gdb_44338 | O=C1OC2C3N=CN1C23 | 3.44195 | 2.04126 | 1.6386 | 3.5644 | 59.81 | -0.2585 | -0.0392 | 0.2193 | 786.9674 | 0.091891 | -452.743063 | -452.737374 | -452.73643 | -452.773122 | 22.825 | -1,387.567354 | -1,395.551778 | -1,402.66271 | -1,296.415396 |
gdb_96673 | CC#CCOC(=NC)C | 5.14159 | 0.58502 | 0.53218 | 0.8138 | 89.55 | -0.2414 | 0.0337 | 0.2751 | 2,113.4907 | 0.166679 | -403.130449 | -403.118797 | -403.117853 | -403.170453 | 38.227 | -1,914.907719 | -1,925.371432 | -1,936.633336 | -1,783.762103 |
gdb_61034 | CC(C=O)C1COC1=N | 2.80423 | 1.17072 | 0.86348 | 3.3705 | 73.36 | -0.2495 | -0.0245 | 0.225 | 1,301.5699 | 0.146089 | -439.093488 | -439.084291 | -439.083347 | -439.128256 | 32.579 | -1,755.381126 | -1,765.607641 | -1,775.683553 | -1,634.064811 |
gdb_54042 | CC(=O)C(CC#N)C#C | 2.17949 | 1.24614 | 0.91741 | 4.8285 | 75.63 | -0.2627 | -0.0373 | 0.2254 | 1,278.8863 | 0.120587 | -400.748888 | -400.73894 | -400.737996 | -400.784724 | 34.445 | -1,676.159998 | -1,684.138775 | -1,693.028695 | -1,569.140848 |
gdb_18500 | O=CCC1CC2NC12 | 5.88393 | 1.12355 | 1.05378 | 3.9821 | 69.34 | -0.2373 | -0.0148 | 0.2225 | 1,111.6774 | 0.142095 | -363.821313 | -363.813758 | -363.812814 | -363.854043 | 27.673 | -1,625.112768 | -1,635.481099 | -1,644.964643 | -1,511.900732 |
gdb_111675 | OCC1C2N1CCC2=O | 2.78181 | 1.27638 | 1.18959 | 2.4147 | 72.03 | -0.2368 | -0.0254 | 0.2114 | 1,115.4371 | 0.148041 | -439.070967 | -439.062657 | -439.061713 | -439.104285 | 31.153 | -1,741.248996 | -1,752.032111 | -1,762.108023 | -1,619.022793 |
gdb_9432 | COCCC(C)CO | 5.9206 | 0.71329 | 0.6671 | 0.3832 | 76.07 | -0.2502 | 0.0765 | 0.3267 | 1,716.7557 | 0.197673 | -387.328088 | -387.317423 | -387.316479 | -387.364385 | 36.772 | -1,954.36172 | -1,967.221262 | -1,979.669786 | -1,810.012687 |
gdb_28581 | CC1=NC=C(O1)C1CO1 | 4.02974 | 1.10303 | 0.92374 | 1.8171 | 73.6 | -0.2331 | -0.0072 | 0.2259 | 1,250.7566 | 0.124366 | -437.901812 | -437.89376 | -437.892815 | -437.935228 | 28.838 | -1,635.445331 | -1,644.613238 | -1,653.50253 | -1,526.651586 |
gdb_106891 | CCC12CC1C(=O)C2O | 2.84517 | 1.24841 | 1.05157 | 2.4137 | 76.74 | -0.2301 | -0.015 | 0.2151 | 1,206.9455 | 0.157653 | -423.018692 | -423.009461 | -423.008517 | -423.052823 | 34.108 | -1,857.050135 | -1,868.144494 | -1,878.813402 | -1,728.956722 |
gdb_48821 | N=C1OCC2OC12C=O | 2.80471 | 1.63066 | 1.15821 | 3.7918 | 63.86 | -0.2662 | -0.0587 | 0.2075 | 1,006.5687 | 0.100373 | -473.816433 | -473.808878 | -473.807934 | -473.848959 | 27.353 | -1,445.536007 | -1,453.238053 | -1,460.941981 | -1,349.298717 |
gdb_116003 | CCC1=CCCC1OC | 1.73355 | 1.59185 | 0.91641 | 0.9493 | 89 | -0.2303 | 0.0285 | 0.2587 | 1,378.3394 | 0.205357 | -388.30374 | -388.29373 | -388.292786 | -388.339181 | 36.567 | -2,171.910933 | -2,186.071301 | -2,199.112193 | -2,018.153658 |
gdb_44957 | O=C1CC2COCC1O2 | 2.60757 | 1.80114 | 1.5731 | 2.3546 | 66.86 | -0.235 | -0.0226 | 0.2125 | 914.7265 | 0.138129 | -458.985304 | -458.978458 | -458.977513 | -459.016496 | 27.422 | -1,699.765631 | -1,710.578866 | -1,720.061155 | -1,582.942908 |
gdb_127838 | CN=C1C=C(N)NN=N1 | 3.97066 | 1.14496 | 0.89525 | 5.531 | 83.63 | -0.2011 | -0.0466 | 0.1545 | 1,260.7787 | 0.124742 | -430.216691 | -430.208007 | -430.207063 | -430.250349 | 31.762 | -1,511.284518 | -1,520.054584 | -1,528.944504 | -1,401.922249 |
gdb_2824 | O=CN1CC1C#N | 4.86435 | 2.09042 | 1.6659 | 3.6354 | 53.08 | -0.2798 | -0.0285 | 0.2512 | 707.8148 | 0.078152 | -339.431092 | -339.424612 | -339.423668 | -339.46188 | 21.987 | -1,136.174698 | -1,141.88503 | -1,147.811225 | -1,063.990455 |
gdb_103787 | CC#CC1OC1(C)CO | 4.90892 | 0.71612 | 0.67914 | 2.3746 | 82.45 | -0.2458 | 0.0248 | 0.2706 | 1,700.8287 | 0.155605 | -422.983824 | -422.973164 | -422.97222 | -423.021117 | 36.954 | -1,835.170151 | -1,845.3678 | -1,856.036708 | -1,709.060922 |
gdb_40755 | C1OC1C1OC2CCC12 | 3.79119 | 1.13984 | 1.02064 | 1.0291 | 75.26 | -0.2452 | 0.0578 | 0.303 | 1,212.6809 | 0.15974 | -422.962417 | -422.954566 | -422.953622 | -422.995777 | 29.753 | -1,821.737066 | -1,833.697387 | -1,844.366295 | -1,693.159844 |
gdb_104158 | CC1(CO)CCC(O)C1 | 3.00462 | 0.98107 | 0.96244 | 1.6728 | 81.17 | -0.2564 | 0.0717 | 0.3281 | 1,372.7697 | 0.205279 | -425.436774 | -425.426765 | -425.425821 | -425.471753 | 38.16 | -2,118.715113 | -2,132.875481 | -2,145.916373 | -1,964.411904 |
gdb_47320 | C1C(=O)OCOC(=O)N1 | 3.66614 | 1.29909 | 1.00832 | 1.7044 | 58.58 | -0.2719 | -0.0166 | 0.2553 | 1,084.5114 | 0.102518 | -511.018666 | -511.011089 | -511.010144 | -511.051723 | 27.166 | -1,435.763182 | -1,443.450795 | -1,451.154096 | -1,339.603076 |
gdb_59105 | CC1OC(=N)C1N(C)C | 2.08345 | 1.60041 | 1.01185 | 2.5063 | 81 | -0.2219 | 0.0238 | 0.2457 | 1,236.3365 | 0.181403 | -420.394035 | -420.384316 | -420.383372 | -420.428466 | 35.954 | -1,931.363515 | -1,943.928128 | -1,955.783028 | -1,789.727204 |
gdb_87075 | CC1CC1(C)C#CC#N | 4.03434 | 0.71166 | 0.67753 | 5.9822 | 94.6 | -0.259 | -0.0341 | 0.2249 | 1,689.4449 | 0.146204 | -364.800937 | -364.791254 | -364.79031 | -364.835724 | 34.957 | -1,845.154446 | -1,855.077246 | -1,865.153158 | -1,724.362102 |
gdb_1688 | CC(C)C(O)CO | 4.11772 | 1.70212 | 1.28946 | 2.4166 | 63.48 | -0.2553 | 0.0631 | 0.3184 | 957.8159 | 0.169985 | -348.056093 | -348.047277 | -348.046333 | -348.088867 | 32.331 | -1,687.873081 | -1,699.226601 | -1,709.896764 | -1,563.811414 |
gdb_56714 | NC(C#N)C1(CO1)C#C | 2.85759 | 1.29081 | 1.04737 | 2.7658 | 71.7 | -0.2724 | 0.0098 | 0.2822 | 1,133.7373 | 0.110628 | -416.744928 | -416.735835 | -416.734891 | -416.778971 | 32.965 | -1,525.070891 | -1,532.697008 | -1,540.993932 | -1,423.303991 |
gdb_93248 | CC1COC(=O)C(O)C1 | 2.81491 | 1.30212 | 0.93506 | 3.9795 | 71.73 | -0.2649 | -0.0019 | 0.263 | 1,246.2897 | 0.159752 | -460.210502 | -460.201843 | -460.200898 | -460.243778 | 32.792 | -1,840.736783 | -1,852.18945 | -1,862.85773 | -1,711.850827 |
gdb_32679 | CCC1CN2C=CC=C12 | 3.42145 | 1.23451 | 0.9654 | 2.0188 | 87.12 | -0.1955 | 0.0528 | 0.2482 | 1,262.0584 | 0.17276 | -366.021772 | -366.013422 | -366.012477 | -366.055299 | 31.607 | -1,983.387777 | -1,995.924151 | -2,007.185428 | -1,848.433809 |
gdb_1334 | CC1(C)NC1CO | 5.0985 | 1.62125 | 1.47044 | 2.4163 | 64.35 | -0.2428 | 0.0719 | 0.3147 | 897.7886 | 0.159218 | -326.954795 | -326.946552 | -326.945608 | -326.987117 | 30.22 | -1,612.379355 | -1,623.203886 | -1,633.281053 | -1,494.667452 |
gdb_38045 | C1C2C=CC11N=COC21 | 3.7603 | 1.84003 | 1.59565 | 1.4882 | 71.41 | -0.2329 | -0.0025 | 0.2304 | 846.3265 | 0.127364 | -400.702552 | -400.69672 | -400.695776 | -400.732323 | 25.232 | -1,647.083741 | -1,657.645345 | -1,666.535265 | -1,536.258749 |
gdb_36850 | C(C1CC1)C12CCC1O2 | 4.24105 | 0.94435 | 0.86412 | 1.6759 | 82.72 | -0.2442 | 0.0823 | 0.3264 | 1,413.045 | 0.182378 | -387.042358 | -387.033791 | -387.032847 | -387.076314 | 32.897 | -2,008.233995 | -2,021.522754 | -2,033.377654 | -1,866.915831 |
gdb_5314 | CN(C)c1ccco1 | 4.57762 | 1.63878 | 1.24816 | 1.2822 | 72.61 | -0.177 | 0.0382 | 0.2152 | 972.6128 | 0.142581 | -363.87875 | -363.870863 | -363.869919 | -363.91105 | 29.024 | -1,661.155002 | -1,671.315001 | -1,680.798544 | -1,547.673137 |
gdb_58551 | CC(O)C1(O)COC1=N | 2.15839 | 1.44305 | 1.42232 | 0.5532 | 68.25 | -0.2605 | 0.0093 | 0.2698 | 1,065.1256 | 0.145754 | -476.214559 | -476.205098 | -476.204153 | -476.248645 | 34.938 | -1,694.678416 | -1,704.73864 | -1,714.813925 | -1,572.678116 |
gdb_47467 | O=C1CNCC1CC#N | 3.37312 | 1.10548 | 0.88929 | 5.1773 | 72.24 | -0.2376 | -0.0362 | 0.2014 | 1,268.4469 | 0.13702 | -418.036775 | -418.028297 | -418.027353 | -418.070794 | 30.659 | -1,707.86489 | -1,717.65403 | -1,727.136946 | -1,592.711968 |
gdb_20298 | C1CC1C1C2CCC12 | 4.60553 | 1.34765 | 1.3158 | 0.2193 | 79.06 | -0.2446 | 0.0923 | 0.3369 | 1,042.3457 | 0.178701 | -311.822176 | -311.814828 | -311.813884 | -311.854119 | 29.01 | -1,910.591713 | -1,923.756851 | -1,935.019383 | -1,777.393515 |
gdb_78900 | CN1C2C3C2N2CC1C32 | 2.9881 | 2.06236 | 1.66132 | 1.195 | 77.25 | -0.1819 | 0.0751 | 0.257 | 883.4194 | 0.162234 | -381.986902 | -381.980388 | -381.979444 | -382.017355 | 27.711 | -1,812.902366 | -1,825.701667 | -1,836.370576 | -1,682.39681 |
gdb_82156 | OC1C2NC2C1OC=O | 3.41619 | 1.19495 | 1.04592 | 5.8465 | 65.68 | -0.2562 | 0.0107 | 0.2669 | 1,137.818 | 0.124025 | -474.986096 | -474.97808 | -474.977135 | -475.019261 | 29.499 | -1,551.658447 | -1,560.848316 | -1,569.737609 | -1,442.451173 |
gdb_122843 | CNC(=O)CCCOC | 6.76391 | 0.49253 | 0.4738 | 4.1048 | 82.32 | -0.2438 | 0.0362 | 0.28 | 2,352.2601 | 0.191842 | -441.51011 | -441.498565 | -441.497621 | -441.549137 | 38.534 | -2,016.129941 | -2,028.437275 | -2,040.885171 | -1,870.744264 |
gdb_81235 | CC1C2CC11CCCC21 | 2.66983 | 1.51623 | 1.38 | 0.282 | 89.54 | -0.2594 | 0.0862 | 0.3456 | 1,102.9643 | 0.208628 | -351.102731 | -351.094809 | -351.093864 | -351.134863 | 32.684 | -2,182.451829 | -2,197.923064 | -2,210.963328 | -2,026.87415 |
gdb_128263 | CNc1cnoc(=O)n1 | 3.06743 | 1.37009 | 0.95269 | 7.8269 | 69.13 | -0.2617 | -0.0759 | 0.1859 | 1,153.5838 | 0.100779 | -470.014302 | -470.006055 | -470.00511 | -470.048162 | 28.869 | -1,408.825476 | -1,416.092658 | -1,423.795958 | -1,313.065093 |
gdb_114418 | OCC1CN2C1CC2=O | 2.981 | 1.16093 | 1.1396 | 3.7076 | 71.71 | -0.2393 | -0.0016 | 0.2377 | 1,157.5137 | 0.147962 | -439.063827 | -439.055526 | -439.054582 | -439.097257 | 30.912 | -1,736.768582 | -1,747.557344 | -1,757.633256 | -1,614.61266 |
gdb_109557 | CC1C(C)C(=O)C1CO | 2.45595 | 1.28621 | 0.96759 | 3.5183 | 78.62 | -0.2437 | -0.0248 | 0.2189 | 1,287.5895 | 0.180979 | -424.237964 | -424.228037 | -424.227093 | -424.272832 | 36.481 | -1,994.302668 | -2,006.737386 | -2,018.592287 | -1,853.300768 |
gdb_66928 | CC12C3C(CN13)C2(C)O | 2.23321 | 1.9422 | 1.52622 | 2.8996 | 78.05 | -0.2303 | 0.0675 | 0.2978 | 991.2011 | 0.169814 | -403.091107 | -403.082537 | -403.081593 | -403.12337 | 34.075 | -1,890.22026 | -1,902.617956 | -1,913.87986 | -1,754.217097 |
gdb_83561 | OC1C2COC1C2C#N | 3.18548 | 1.36457 | 1.18283 | 3.5706 | 68.61 | -0.2675 | 0.0212 | 0.2887 | 1,043.0688 | 0.126084 | -437.870424 | -437.863205 | -437.862261 | -437.902028 | 28.356 | -1,615.749079 | -1,625.4397 | -1,634.32962 | -1,505.818287 |
gdb_68383 | CC12CC(C1)CC1CC21 | 2.41725 | 1.88738 | 1.38113 | 0.1241 | 88.05 | -0.2519 | 0.0861 | 0.338 | 1,052.4204 | 0.208799 | -351.149227 | -351.141579 | -351.140635 | -351.180519 | 32.865 | -2,211.628488 | -2,227.271659 | -2,240.312552 | -2,055.523701 |
gdb_103391 | CCC1(C)N2CC2C1=O | 2.28344 | 1.50302 | 1.31574 | 1.9061 | 79.24 | -0.2381 | -0.0217 | 0.2164 | 1,109.8522 | 0.169438 | -403.12822 | -403.119038 | -403.118094 | -403.161966 | 34.544 | -1,913.509002 | -1,925.522662 | -1,936.784566 | -1,778.436435 |
gdb_31061 | CNc1c([nH]c(n1)N)O | 2.54083 | 1.33201 | 0.91931 | 1.5406 | 72.69 | -0.1739 | 0.0588 | 0.2327 | 1,255.8826 | 0.137524 | -451.348763 | -451.339596 | -451.338651 | -451.382585 | 33.76 | -1,606.089205 | -1,615.444737 | -1,624.927025 | -1,490.196451 |
gdb_33285 | N#CC#CC1(CO1)C#N | 3.48173 | 0.83801 | 0.70684 | 4.0223 | 75.88 | -0.3098 | -0.0856 | 0.2242 | 1,459.8998 | 0.06446 | -414.362925 | -414.354786 | -414.353842 | -414.396544 | 28.015 | -1,286.04581 | -1,290.71636 | -1,296.641299 | -1,210.75477 |
gdb_71208 | CC12CN3C(CC13)C2=O | 2.41243 | 2.02922 | 1.61638 | 2.1021 | 74.85 | -0.2193 | -0.0142 | 0.2052 | 919.8032 | 0.148885 | -401.915259 | -401.907977 | -401.907033 | -401.946697 | 29.044 | -1,780.216678 | -1,791.645499 | -1,801.721411 | -1,657.066781 |
gdb_119172 | COCC1(CO1)C1CC1 | 2.6303 | 1.10282 | 0.89264 | 1.4645 | 79.26 | -0.2594 | 0.0791 | 0.3385 | 1,396.1236 | 0.18078 | -424.177924 | -424.168267 | -424.167323 | -424.213155 | 35.081 | -1,956.627028 | -1,969.231174 | -1,981.086074 | -1,815.852914 |
gdb_37732 | C1C2C3C4CCCC13N24 | 3.30939 | 1.8895 | 1.4656 | 1.5505 | 82.17 | -0.2223 | 0.0851 | 0.3074 | 943.6274 | 0.174457 | -365.93476 | -365.928237 | -365.927293 | -365.965193 | 28.081 | -1,928.786963 | -1,942.469797 | -1,953.731701 | -1,791.891483 |
gdb_99576 | CC(C=O)C(CO)C#N | 2.33618 | 1.12014 | 0.79502 | 3.9513 | 72.97 | -0.2651 | -0.0427 | 0.2225 | 1,396.1689 | 0.144625 | -439.101105 | -439.09069 | -439.089746 | -439.137872 | 35.611 | -1,760.160862 | -1,769.623071 | -1,779.698983 | -1,640.098938 |
gdb_44088 | O=C1CC23NCC2NC13 | 3.79119 | 1.42941 | 1.18765 | 3.6023 | 72.35 | -0.2055 | -0.0271 | 0.1785 | 1,028.0029 | 0.137001 | -417.944081 | -417.936832 | -417.935888 | -417.975755 | 28.785 | -1,649.698571 | -1,660.25892 | -1,669.741836 | -1,533.07414 |
gdb_124839 | CC(O)CN1N=CN=N1 | 4.42042 | 0.95984 | 0.92973 | 4.3362 | 70.33 | -0.2809 | -0.0181 | 0.2629 | 1,304.036 | 0.136395 | -451.310126 | -451.301424 | -451.300479 | -451.344648 | 30.655 | -1,581.84414 | -1,591.491463 | -1,600.973752 | -1,466.390642 |
gdb_87475 | CN1CC11C2CC1C2=O | 3.61595 | 1.2897 | 1.14863 | 2.6312 | 77.35 | -0.2335 | 0.0047 | 0.2382 | 1,106.822 | 0.147133 | -401.872056 | -401.864166 | -401.863222 | -401.904284 | 30.742 | -1,753.106406 | -1,764.153702 | -1,774.229614 | -1,630.452242 |
gdb_3572 | CC1C2C3CC3C12 | 4.57747 | 2.74128 | 2.30202 | 0.2625 | 66.53 | -0.2034 | 0.0798 | 0.2833 | 662.318 | 0.149164 | -272.500426 | -272.494115 | -272.493171 | -272.530253 | 25.219 | -1,612.881363 | -1,624.030943 | -1,633.515114 | -1,500.853436 |
gdb_69362 | CC12CC1C(O)(C2)C=O | 3.28119 | 1.19545 | 1.04528 | 2.6929 | 76.91 | -0.2617 | -0.035 | 0.2268 | 1,200.2607 | 0.157359 | -423.014695 | -423.005891 | -423.004947 | -423.047958 | 33.829 | -1,854.541981 | -1,865.904287 | -1,876.573195 | -1,725.903891 |
gdb_43829 | O=C1CC2(CN2)C2NC12 | 2.98897 | 1.49229 | 1.17016 | 2.0719 | 72.59 | -0.2353 | -0.021 | 0.2144 | 1,052.2726 | 0.1377 | -417.977422 | -417.970125 | -417.969181 | -418.009203 | 28.963 | -1,670.620348 | -1,681.150577 | -1,690.633493 | -1,554.063062 |
gdb_116481 | CCC1OCOCC=C1 | 3.244 | 1.12993 | 0.88646 | 1.9278 | 82.03 | -0.2469 | 0.0143 | 0.2612 | 1,358.2788 | 0.182841 | -424.224236 | -424.215217 | -424.214273 | -424.258527 | 33.675 | -1,985.688225 | -1,998.692721 | -2,010.547621 | -1,844.324252 |
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