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_73539 | CC12COCC11CC2C1 | 2.48602 | 1.89461 | 1.54986 | 1.6213 | 82.04 | -0.2404 | 0.0912 | 0.3316 | 976.045 | 0.184628 | -387.015987 | -387.008429 | -387.007485 | -387.047666 | 31.152 | -1,991.685956 | -2,005.60787 | -2,017.46277 | -1,848.938953 |
gdb_77619 | CC12OCC1(C#N)C2O | 2.20151 | 1.60798 | 1.28348 | 2.4193 | 71.18 | -0.2575 | 0.0071 | 0.2646 | 1,040.9776 | 0.122706 | -437.854961 | -437.846322 | -437.845378 | -437.888015 | 31.875 | -1,606.045907 | -1,614.845466 | -1,623.735386 | -1,497.025003 |
gdb_12550 | CC1CCCOC=N1 | 3.36432 | 1.81214 | 1.25783 | 2.1432 | 73.32 | -0.2383 | 0.0201 | 0.2584 | 991.6754 | 0.166971 | -365.076047 | -365.068245 | -365.067301 | -365.108414 | 29.484 | -1,784.618026 | -1,796.608468 | -1,807.278003 | -1,657.807242 |
gdb_60420 | CC(C)CCCC(=O)C | 4.22165 | 0.55295 | 0.51054 | 2.4814 | 90.59 | -0.2411 | -0.0069 | 0.2342 | 2,254.8676 | 0.225324 | -389.531255 | -389.519406 | -389.518462 | -389.56999 | 41.702 | -2,314.336023 | -2,329.119508 | -2,343.346392 | -2,149.274801 |
gdb_87263 | CN1CC1(C)COC=O | 2.53618 | 1.08205 | 0.95331 | 4.5144 | 76.85 | -0.2403 | 0.0134 | 0.2536 | 1,335.8308 | 0.168296 | -440.278009 | -440.267944 | -440.267 | -440.313703 | 35.743 | -1,870.827095 | -1,882.286037 | -1,893.547941 | -1,736.720891 |
gdb_36049 | C#CC1(CCC1)CC#N | 2.14003 | 1.42637 | 1.04102 | 4.1162 | 81.72 | -0.2695 | 0.0244 | 0.2939 | 1,199.5863 | 0.14654 | -364.784694 | -364.775656 | -364.774712 | -364.818656 | 33.647 | -1,834.961818 | -1,845.289361 | -1,855.365273 | -1,713.651778 |
gdb_18465 | OCC1C2CC(=O)N12 | 3.25683 | 1.90843 | 1.48904 | 3.639 | 60.68 | -0.2541 | -0.0201 | 0.234 | 856.715 | 0.118644 | -399.767753 | -399.760437 | -399.759493 | -399.799758 | 27.009 | -1,455.170153 | -1,463.910726 | -1,472.208278 | -1,354.618111 |
gdb_106518 | CCC12CC(COC1)O2 | 3.11819 | 1.36593 | 1.20851 | 1.2347 | 77.71 | -0.2308 | 0.0848 | 0.3156 | 1,132.0409 | 0.183666 | -424.215265 | -424.207046 | -424.206102 | -424.247858 | 32.432 | -1,980.058841 | -1,993.565345 | -2,005.420245 | -1,837.629359 |
gdb_54646 | CC(=O)C1=NCC(=N)N1 | 4.00259 | 1.10254 | 0.87369 | 1.4006 | 74.06 | -0.2396 | -0.0744 | 0.1651 | 1,275.0742 | 0.12409 | -434.116617 | -434.107975 | -434.107031 | -434.150734 | 30.939 | -1,609.362292 | -1,618.159341 | -1,627.049261 | -1,500.64824 |
gdb_6610 | CC1(CC2(C1)CO2)C | 4.18886 | 1.412 | 1.30587 | 1.8792 | 75.07 | -0.2562 | 0.0781 | 0.3343 | 1,034.5627 | 0.175351 | -348.982853 | -348.974511 | -348.973567 | -349.015216 | 32.396 | -1,874.742123 | -1,887.282891 | -1,898.545422 | -1,741.551456 |
gdb_126180 | CCC(O)C1=NOC=C1 | 3.99017 | 0.98069 | 0.84745 | 3.2603 | 73.9 | -0.2647 | -0.0168 | 0.248 | 1,369.7355 | 0.147046 | -439.082395 | -439.07344 | -439.072496 | -439.116883 | 32.349 | -1,748.420169 | -1,758.79854 | -1,768.874452 | -1,626.928152 |
gdb_38093 | C1C2C=CC3C=CCC123 | 2.89345 | 1.91028 | 1.3718 | 0.2284 | 84.39 | -0.2238 | 0.0163 | 0.24 | 969.6126 | 0.162271 | -348.763128 | -348.756407 | -348.755463 | -348.793831 | 28.568 | -1,970.03313 | -1,982.703792 | -1,993.3727 | -1,840.300664 |
gdb_47074 | O=C1CCN2CCN=C12 | 3.01805 | 1.62818 | 1.09486 | 4.9405 | 75.66 | -0.2243 | -0.0619 | 0.1624 | 1,071.3595 | 0.138797 | -418.040873 | -418.033556 | -418.032612 | -418.072861 | 27.724 | -1,710.436422 | -1,720.9541 | -1,730.437016 | -1,594.009029 |
gdb_121280 | OCCC1OCC2NC12 | 3.97766 | 0.90574 | 0.81608 | 3.4442 | 75.32 | -0.2394 | 0.0712 | 0.3106 | 1,435.3112 | 0.171976 | -440.253819 | -440.245107 | -440.244163 | -440.287779 | 32.557 | -1,855.647652 | -1,867.955614 | -1,879.217518 | -1,720.453348 |
gdb_11463 | CC1COC(CO)O1 | 3.12767 | 1.78092 | 1.55552 | 2.1614 | 63.86 | -0.2499 | 0.0793 | 0.3292 | 911.0607 | 0.153761 | -422.078582 | -422.070445 | -422.069501 | -422.111325 | 29.802 | -1,661.803847 | -1,672.694893 | -1,682.771433 | -1,541.710547 |
gdb_41958 | C1OCC2COCC1N2 | 2.31394 | 1.965 | 1.66111 | 2.0136 | 73.83 | -0.2124 | 0.0656 | 0.278 | 938.9934 | 0.175601 | -440.27574 | -440.268754 | -440.26781 | -440.306746 | 28.876 | -1,869.403277 | -1,882.794319 | -1,894.056223 | -1,732.355311 |
gdb_29058 | NC1=NC=CN=CC1=N | 2.74098 | 1.76164 | 1.0724 | 1.6473 | 87.51 | -0.212 | -0.0679 | 0.144 | 1,048.1124 | 0.115524 | -413.011587 | -413.004217 | -413.003273 | -413.043669 | 28.426 | -1,531.526703 | -1,540.233391 | -1,548.530315 | -1,428.169068 |
gdb_10909 | CN1C2CC2(O)C1=O | 3.39093 | 2.02549 | 1.46209 | 3.1567 | 62.32 | -0.2283 | 0.0036 | 0.2319 | 857.1607 | 0.117936 | -399.780443 | -399.772767 | -399.771823 | -399.812211 | 28.207 | -1,463.133242 | -1,471.647912 | -1,479.945464 | -1,362.432481 |
gdb_11853 | CN=C1CC2(O1)CC2 | 6.03464 | 1.24476 | 1.14247 | 2.1516 | 72.69 | -0.2384 | 0.0323 | 0.2707 | 1,085.1608 | 0.141144 | -363.842109 | -363.834149 | -363.833205 | -363.874747 | 29.138 | -1,638.162445 | -1,648.276635 | -1,657.760179 | -1,524.892678 |
gdb_79509 | CC1C2C3CN2C3C1=O | 3.04845 | 1.6621 | 1.2903 | 3.1962 | 76.15 | -0.2393 | -0.0247 | 0.2146 | 1,007.662 | 0.149065 | -401.902554 | -401.895306 | -401.894361 | -401.934185 | 28.662 | -1,772.244176 | -1,783.694333 | -1,793.769617 | -1,649.215389 |
gdb_4053 | CN1CC(=NO)C=C1 | 6.40118 | 1.24717 | 1.06387 | 2.6455 | 75.64 | -0.1809 | -0.0115 | 0.1695 | 1,079.8913 | 0.130557 | -379.887533 | -379.879621 | -379.878677 | -379.919671 | 28.946 | -1,518.062243 | -1,527.317373 | -1,536.20792 | -1,410.856095 |
gdb_53844 | C1CC1OC(=O)C(=O)N | 3.99461 | 0.92525 | 0.79838 | 1.7613 | 67.93 | -0.2498 | -0.044 | 0.2057 | 1,411.6744 | 0.122892 | -475.064552 | -475.05544 | -475.054495 | -475.100246 | 32.259 | -1,600.890293 | -1,609.392413 | -1,618.281705 | -1,493.26999 |
gdb_28220 | Cc1[nH]c2c(n1)CCO2 | 4.70871 | 1.2318 | 0.99523 | 2.188 | 76.44 | -0.178 | 0.0441 | 0.2221 | 1,176.8026 | 0.138112 | -418.039209 | -418.031204 | -418.03026 | -418.07223 | 29.402 | -1,709.392247 | -1,719.478199 | -1,728.961115 | -1,593.613071 |
gdb_56784 | OC(C#N)C12CC1OC2 | 2.95862 | 1.27997 | 1.04486 | 2.4254 | 68.29 | -0.2544 | 0.0038 | 0.2582 | 1,131.1069 | 0.123472 | -437.837423 | -437.829083 | -437.828139 | -437.870888 | 30.623 | -1,595.040654 | -1,604.027838 | -1,612.917758 | -1,486.277657 |
gdb_110695 | CC1C=CC2C(CO)C12 | 2.46544 | 1.32834 | 1.15538 | 1.7973 | 82.92 | -0.2299 | 0.0122 | 0.2421 | 1,186.8759 | 0.183388 | -387.08037 | -387.071597 | -387.070653 | -387.113657 | 34.065 | -2,032.086868 | -2,045.246359 | -2,057.101259 | -1,890.3489 |
gdb_44695 | N=C1NC2CC(=O)OC12 | 3.32743 | 1.40998 | 1.1717 | 5.6254 | 67.17 | -0.2479 | 0.0035 | 0.2514 | 1,030.5258 | 0.114025 | -453.976944 | -453.969538 | -453.968593 | -454.009699 | 27.605 | -1,533.987166 | -1,542.671263 | -1,550.96756 | -1,431.156011 |
gdb_111282 | CCC1C(O)C2(C)CN12 | 2.70693 | 1.25501 | 1.0192 | 1.769 | 82.37 | -0.2253 | 0.0643 | 0.2896 | 1,286.928 | 0.192836 | -404.310887 | -404.301 | -404.300056 | -404.345438 | 37.027 | -2,027.791568 | -2,041.13994 | -2,053.587836 | -1,879.853184 |
gdb_19420 | C1NC11C=CC2NC12 | 4.17126 | 2.02191 | 1.63506 | 2.11 | 70.33 | -0.2309 | 0.0068 | 0.2377 | 806.3221 | 0.133011 | -342.730051 | -342.723788 | -342.722844 | -342.760167 | 25.457 | -1,555.916723 | -1,566.207243 | -1,575.097791 | -1,447.697776 |
gdb_32356 | COC1=COC(=N)C=C1 | 4.815 | 1.05202 | 0.86816 | 3.9182 | 78.6 | -0.2013 | -0.0446 | 0.1568 | 1,283.5686 | 0.124873 | -437.902153 | -437.894214 | -437.89327 | -437.934826 | 29.869 | -1,635.659312 | -1,644.898127 | -1,653.788047 | -1,526.399327 |
gdb_38031 | C1C2C=C3CCOC3C12 | 3.46777 | 1.5843 | 1.26339 | 1.2252 | 80.44 | -0.2268 | 0.0106 | 0.2374 | 1,025.2042 | 0.162382 | -385.882939 | -385.875907 | -385.874962 | -385.914496 | 28.371 | -1,908.539758 | -1,921.014637 | -1,931.682918 | -1,779.087161 |
gdb_40297 | C1OC11CCCOCC1 | 2.87858 | 1.3937 | 1.09904 | 0.9277 | 78.15 | -0.2473 | 0.0805 | 0.3278 | 1,160.1408 | 0.184246 | -424.212077 | -424.203885 | -424.202941 | -424.24472 | 32.237 | -1,978.058343 | -1,991.581789 | -2,003.436689 | -1,835.660235 |
gdb_67192 | OC12C3OC1C(=N)OC23 | 3.04728 | 1.59335 | 1.52218 | 3.413 | 62.35 | -0.2418 | -0.0029 | 0.2389 | 901.8767 | 0.101405 | -473.765957 | -473.759252 | -473.758308 | -473.796905 | 26.664 | -1,413.861863 | -1,422.097291 | -1,429.801219 | -1,316.634364 |
gdb_43392 | C1C=CC=CC(=O)C=C1 | 2.64371 | 1.57329 | 1.06799 | 4.0583 | 85.89 | -0.2375 | -0.0636 | 0.1739 | 1,107.0001 | 0.137826 | -384.712776 | -384.705214 | -384.70427 | -384.745028 | 29.337 | -1,802.103564 | -1,812.468758 | -1,821.951674 | -1,686.458048 |
gdb_33263 | COCCn1ccnc1 | 5.69584 | 0.70209 | 0.67724 | 3.7775 | 78.05 | -0.2227 | 0.0306 | 0.2532 | 1,683.6025 | 0.160292 | -419.227264 | -419.218197 | -419.217253 | -419.262729 | 31.662 | -1,827.055832 | -1,838.252475 | -1,848.921383 | -1,699.439327 |
gdb_20842 | CCc1cc([nH]n1)C | 5.17206 | 1.24572 | 1.08237 | 2.3917 | 75.24 | -0.2277 | 0.0296 | 0.2574 | 1,146.6982 | 0.154768 | -344.025109 | -344.0166 | -344.015655 | -344.059084 | 30.3 | -1,740.725654 | -1,751.383894 | -1,761.459806 | -1,621.557302 |
gdb_3075 | COCCC1CO1 | 10.2139 | 1.04009 | 0.99956 | 1.1693 | 61.81 | -0.2541 | 0.092 | 0.3461 | 1,168.8541 | 0.146851 | -346.817778 | -346.809677 | -346.808733 | -346.850884 | 27.554 | -1,538.670893 | -1,548.695977 | -1,558.180148 | -1,428.188521 |
gdb_7183 | CCOC(C)CC=O | 2.79274 | 1.12207 | 0.84902 | 3.2788 | 73.22 | -0.2403 | -0.0171 | 0.2232 | 1,379.357 | 0.173278 | -386.150794 | -386.140669 | -386.139725 | -386.187012 | 34.622 | -1,843.45076 | -1,854.872051 | -1,866.134582 | -1,712.423115 |
gdb_18261 | CCC1OCC2CC12 | 4.1894 | 1.54779 | 1.29522 | 1.4136 | 74.61 | -0.2469 | 0.0882 | 0.3352 | 1,017.3814 | 0.178425 | -349.005802 | -348.998117 | -348.997172 | -349.037691 | 29.745 | -1,889.142827 | -1,902.095868 | -1,913.357772 | -1,755.65472 |
gdb_111278 | CC1C(CO)C2CC12O | 2.96322 | 1.17135 | 0.99776 | 2.0862 | 78.14 | -0.2459 | 0.073 | 0.3189 | 1,256.656 | 0.18099 | -424.186973 | -424.177287 | -424.176343 | -424.221005 | 36.719 | -1,962.305357 | -1,974.891305 | -1,986.746205 | -1,820.778859 |
gdb_102378 | CCC(CC)(C#N)NC | 1.65869 | 1.50673 | 1.06621 | 4.3686 | 85.64 | -0.2361 | 0.0341 | 0.2702 | 1,315.2786 | 0.204296 | -384.480684 | -384.469608 | -384.468663 | -384.516355 | 40.485 | -2,122.069776 | -2,135.560592 | -2,148.600856 | -1,968.096637 |
gdb_13983 | COCC12CC1CO2 | 5.29492 | 1.23372 | 1.13413 | 1.3479 | 68.86 | -0.2306 | 0.0733 | 0.3039 | 1,102.5841 | 0.152658 | -384.879429 | -384.871288 | -384.870343 | -384.912573 | 29.356 | -1,673.5094 | -1,684.398563 | -1,694.474475 | -1,553.923755 |
gdb_124027 | C1OC11CN2N=NC=C12 | 4.62598 | 1.32468 | 1.11462 | 4.5556 | 69.11 | -0.2608 | -0.0047 | 0.2561 | 1,028.8037 | 0.102528 | -432.792334 | -432.785716 | -432.784772 | -432.823613 | 24.982 | -1,406.214411 | -1,414.504432 | -1,422.20836 | -1,309.090451 |
gdb_36028 | C1CC1(CC#N)CC#N | 1.93812 | 1.40004 | 0.96165 | 4.4711 | 76.02 | -0.3174 | 0.0159 | 0.3333 | 1,237.9791 | 0.135563 | -380.891306 | -380.882322 | -380.881378 | -380.925807 | 32.375 | -1,753.257636 | -1,762.729884 | -1,772.2128 | -1,638.663197 |
gdb_124564 | CC(C)Cc1cnoc1 | 4.03741 | 0.85798 | 0.81778 | 3.2504 | 80.52 | -0.2534 | -0.0089 | 0.2445 | 1,482.7455 | 0.170641 | -403.154599 | -403.145494 | -403.14455 | -403.189416 | 33.392 | -1,930.062062 | -1,942.12404 | -1,953.385944 | -1,795.661557 |
gdb_7271 | CC(C)C(C)CC#N | 3.77116 | 1.11741 | 0.91986 | 4.178 | 79.17 | -0.3114 | 0.0366 | 0.3481 | 1,293.3689 | 0.187148 | -329.158683 | -329.1488 | -329.147855 | -329.193562 | 35.664 | -1,972.806092 | -1,985.268421 | -1,997.123321 | -1,834.456673 |
gdb_73213 | OC12CCC1OC=NC2 | 2.53159 | 1.82653 | 1.37756 | 1.9763 | 71.34 | -0.2411 | 0.0272 | 0.2683 | 974.3742 | 0.148794 | -439.082153 | -439.074357 | -439.073413 | -439.114459 | 30.335 | -1,748.268312 | -1,759.373966 | -1,769.449878 | -1,625.40707 |
gdb_31938 | COc1ccc(o1)C=O | 3.05733 | 1.23226 | 0.88319 | 3.4003 | 76.37 | -0.2181 | -0.0454 | 0.1727 | 1,242.4568 | 0.111954 | -457.798299 | -457.790083 | -457.789139 | -457.831775 | 29.067 | -1,582.760931 | -1,590.937373 | -1,599.234297 | -1,480.7424 |
gdb_119772 | CCCC1=CC(O)CC1 | 4.35595 | 0.72689 | 0.67152 | 2.1495 | 89.32 | -0.2387 | 0.0178 | 0.2565 | 1,769.0751 | 0.205697 | -388.31367 | -388.303612 | -388.302668 | -388.349575 | 36.985 | -2,178.142097 | -2,192.272345 | -2,205.313237 | -2,024.675986 |
gdb_69199 | CC12NC1C(=O)C2C=O | 2.09817 | 1.58004 | 1.08957 | 5.8291 | 71.71 | -0.2416 | -0.0405 | 0.2011 | 1,124.6251 | 0.122111 | -437.863421 | -437.854906 | -437.853961 | -437.897019 | 30.974 | -1,611.354633 | -1,620.232003 | -1,629.121296 | -1,502.675095 |
gdb_100438 | CC#CC#CC(O)CO | 6.39859 | 0.47752 | 0.45439 | 3.3456 | 94.18 | -0.2389 | -0.0231 | 0.2159 | 2,354.1665 | 0.133113 | -421.775607 | -421.764973 | -421.764029 | -421.81448 | 36.165 | -1,704.854729 | -1,713.291588 | -1,722.774504 | -1,593.107927 |
gdb_132944 | Cc1c[nH]cc(c1=O)F | 2.37599 | 1.74279 | 1.01156 | 6.7422 | 72.34 | -0.2151 | -0.0186 | 0.1965 | 1,092.2333 | 0.112988 | -461.969004 | -461.961111 | -461.960167 | -462.001371 | 29.693 | -1,581.049086 | -1,589.428214 | -1,597.725138 | -1,478.369788 |
gdb_75753 | CC1C(=O)NC(C)=C1C | 2.23482 | 1.54518 | 0.97583 | 3.6381 | 83.11 | -0.2019 | 0.008 | 0.2099 | 1,247.5677 | 0.169743 | -403.218381 | -403.208572 | -403.207628 | -403.252708 | 36.052 | -1,970.085841 | -1,981.706052 | -1,992.967956 | -1,835.377856 |
gdb_53914 | NC(=O)C(C#N)N1CC1 | 2.03071 | 1.49541 | 1.03176 | 5.309 | 70.36 | -0.262 | -0.0043 | 0.2577 | 1,171.3211 | 0.123713 | -434.072213 | -434.063149 | -434.062204 | -434.106842 | 32.295 | -1,581.498383 | -1,590.030622 | -1,598.919915 | -1,473.105615 |
gdb_114555 | COC1CC2CC1(O)C2 | 2.62942 | 1.49587 | 1.16883 | 2.0048 | 78.44 | -0.2469 | 0.0858 | 0.3327 | 1,137.5975 | 0.183362 | -424.20984 | -424.201432 | -424.200487 | -424.242545 | 33.376 | -1,976.654605 | -1,990.04251 | -2,001.896782 | -1,834.295403 |
gdb_96014 | OC1CCCC1N1CC1 | 2.61992 | 1.38895 | 1.00249 | 1.8941 | 81.9 | -0.2357 | 0.0761 | 0.3117 | 1,241.6374 | 0.195969 | -404.328393 | -404.319684 | -404.31874 | -404.362391 | 33.787 | -2,038.776741 | -2,052.864318 | -2,065.312214 | -1,890.491344 |
gdb_46515 | O=C1CCC2(CO2)CO1 | 3.97552 | 1.16863 | 1.01719 | 3.0369 | 68.02 | -0.2671 | 0.0086 | 0.2756 | 1,153.4974 | 0.136691 | -458.982395 | -458.974729 | -458.973785 | -459.015141 | 29.215 | -1,697.940208 | -1,708.238885 | -1,717.721801 | -1,582.092634 |
gdb_53651 | CC#CCCC(O)C#N | 4.22659 | 0.56193 | 0.51412 | 3.4332 | 82.3 | -0.253 | 0.009 | 0.262 | 2,089.7199 | 0.144842 | -401.936433 | -401.925632 | -401.924688 | -401.97503 | 36.312 | -1,793.503553 | -1,802.72417 | -1,812.800082 | -1,674.845994 |
gdb_99218 | CCC(=O)COC(=O)N | 4.0668 | 0.81463 | 0.80422 | 1.8575 | 69.02 | -0.2478 | -0.0125 | 0.2353 | 1,511.203 | 0.145189 | -476.289075 | -476.27886 | -476.277916 | -476.325992 | 35.377 | -1,741.437876 | -1,751.024959 | -1,761.100871 | -1,621.214055 |
gdb_111272 | OCC1C2CC2(O)C1=O | 3.07001 | 1.26157 | 0.98885 | 2.8157 | 69.34 | -0.2488 | -0.0268 | 0.222 | 1,176.6826 | 0.13462 | -458.938599 | -458.929828 | -458.928884 | -458.972299 | 32.531 | -1,670.457823 | -1,680.063104 | -1,689.54602 | -1,555.208893 |
gdb_108760 | CCC1=CC(=O)OC1C | 2.78967 | 1.181 | 0.92815 | 5.451 | 79.2 | -0.2604 | -0.0353 | 0.2251 | 1,304.7402 | 0.158866 | -423.093719 | -423.084688 | -423.083744 | -423.127871 | 33.138 | -1,904.130252 | -1,915.350113 | -1,926.019021 | -1,776.050018 |
gdb_74105 | CC1=CC(=O)C2CN2C1 | 2.45323 | 1.63746 | 1.09133 | 3.8812 | 80.56 | -0.2314 | -0.0481 | 0.1834 | 1,121.1258 | 0.148479 | -401.959895 | -401.951951 | -401.951007 | -401.992293 | 30.595 | -1,808.226169 | -1,819.23958 | -1,829.315492 | -1,685.678682 |
gdb_42522 | O=C1C(OC1C#C)C#C | 4.02392 | 1.06365 | 0.89221 | 0.563 | 73.81 | -0.255 | -0.0495 | 0.2055 | 1,230.0038 | 0.085012 | -419.336475 | -419.327868 | -419.326924 | -419.370467 | 30.79 | -1,429.980687 | -1,436.135295 | -1,443.246227 | -1,341.912936 |
gdb_93289 | CC1COC(=N)C11CO1 | 2.09426 | 1.87866 | 1.28663 | 3.2905 | 72.76 | -0.2587 | 0.0042 | 0.2629 | 1,043.2366 | 0.147893 | -439.083752 | -439.075492 | -439.074547 | -439.116677 | 31.162 | -1,749.271699 | -1,760.086189 | -1,770.161473 | -1,626.798885 |
gdb_90735 | CC1CC2C1COC2=N | 2.58715 | 1.55375 | 1.31406 | 3.1693 | 79.04 | -0.2527 | 0.0261 | 0.2788 | 1,068.7135 | 0.173161 | -403.163858 | -403.155862 | -403.154917 | -403.196685 | 31.176 | -1,935.872168 | -1,948.630053 | -1,959.89133 | -1,800.22292 |
gdb_76932 | CC1(C#N)C(O)C1C=O | 2.24053 | 1.20908 | 1.01147 | 3.8493 | 72.2 | -0.2642 | -0.0482 | 0.216 | 1,216.5769 | 0.121652 | -437.887808 | -437.878387 | -437.877443 | -437.922153 | 33.47 | -1,626.657695 | -1,634.966542 | -1,643.856462 | -1,518.446906 |
gdb_3375 | C#CC1C2CCC12 | 5.10485 | 2.29737 | 2.09798 | 0.917 | 66.34 | -0.2419 | 0.0512 | 0.2931 | 679.9994 | 0.125337 | -271.318448 | -271.31211 | -271.311165 | -271.348321 | 24.69 | -1,499.03115 | -1,508.386681 | -1,516.684233 | -1,400.40305 |
gdb_2439 | C1C2CC1N=CO2 | 4.41983 | 3.68248 | 2.90187 | 1.9921 | 56.02 | -0.2483 | 0.0166 | 0.2649 | 537.4677 | 0.116975 | -324.568597 | -324.563663 | -324.562719 | -324.596956 | 20.087 | -1,370.721874 | -1,380.068621 | -1,387.773804 | -1,277.265077 |
gdb_49694 | O=CC1N2CCC12C#C | 3.15479 | 1.30498 | 1.12931 | 1.5955 | 79.22 | -0.2449 | -0.0476 | 0.1973 | 1,098.1096 | 0.122575 | -400.670319 | -400.662033 | -400.661089 | -400.703245 | 30.946 | -1,626.857243 | -1,635.87894 | -1,644.76886 | -1,518.012042 |
gdb_59860 | CN(C)CC(=O)C(=N)N | 2.61252 | 1.11083 | 0.89047 | 1.4959 | 79.72 | -0.2091 | -0.0503 | 0.1588 | 1,378.1042 | 0.169498 | -436.471333 | -436.460894 | -436.45995 | -436.507505 | 37.482 | -1,831.264535 | -1,842.488161 | -1,853.750065 | -1,697.098091 |
gdb_95437 | CC1CNC=C1C(N)=O | 2.55764 | 1.37597 | 0.95388 | 3.9357 | 81.2 | -0.1971 | -0.0041 | 0.193 | 1,234.0837 | 0.160755 | -419.255961 | -419.246911 | -419.245967 | -419.289855 | 34.003 | -1,845.063458 | -1,856.270768 | -1,866.939676 | -1,716.461136 |
gdb_2645 | CC#CCC#CC | 7.10642 | 0.94254 | 0.84523 | 0.291 | 73.3 | -0.2384 | 0.0491 | 0.2875 | 1,354.1388 | 0.122038 | -271.336383 | -271.327125 | -271.32618 | -271.3734 | 29.477 | -1,510.285524 | -1,517.808729 | -1,526.106281 | -1,416.140348 |
gdb_102380 | CCC(CC)(C#N)OC | 1.70665 | 1.37993 | 1.18913 | 3.2375 | 82.46 | -0.2776 | 0.0233 | 0.3008 | 1,279.3967 | 0.191043 | -404.362439 | -404.351211 | -404.350267 | -404.398626 | 39.79 | -2,060.140912 | -2,072.647794 | -2,085.09569 | -1,913.229133 |
gdb_21378 | c1[nH]c2nncn2n1 | 5.72058 | 2.37801 | 1.67975 | 5.3603 | 56.27 | -0.24 | -0.0172 | 0.2228 | 676.2929 | 0.076398 | -389.755798 | -389.750605 | -389.749661 | -389.784946 | 19.943 | -1,126.603303 | -1,133.120612 | -1,139.046179 | -1,050.280011 |
gdb_25625 | CC#Cc1c(nco1)N | 3.62097 | 0.98099 | 0.77618 | 2.0231 | 84.76 | -0.1914 | -0.0111 | 0.1803 | 1,423.2695 | 0.112929 | -416.822759 | -416.813964 | -416.81302 | -416.857973 | 30.936 | -1,573.910544 | -1,581.723658 | -1,590.020582 | -1,472.878457 |
gdb_25022 | N=C1OC=C(O1)C1CN1 | 4.17124 | 1.13354 | 0.95239 | 2.8368 | 70.42 | -0.2209 | 0.0044 | 0.2253 | 1,190.8549 | 0.11391 | -453.931127 | -453.923717 | -453.922773 | -453.96358 | 27.766 | -1,505.236586 | -1,513.918173 | -1,522.215097 | -1,402.215924 |
gdb_115623 | CCC1OCC11CC1O | 2.49794 | 1.18157 | 0.98061 | 2.8781 | 79.34 | -0.2378 | 0.0715 | 0.3094 | 1,318.1913 | 0.180873 | -424.188521 | -424.178939 | -424.177995 | -424.223183 | 35.537 | -1,963.276741 | -1,975.92795 | -1,987.78285 | -1,822.145574 |
gdb_47181 | N=C1NC(=O)CCC=C1 | 2.23652 | 1.7067 | 1.01063 | 2.08 | 79.75 | -0.2518 | -0.0468 | 0.2049 | 1,138.9025 | 0.138935 | -418.061484 | -418.053698 | -418.052754 | -418.094242 | 29.636 | -1,723.37001 | -1,733.593386 | -1,743.076302 | -1,607.425799 |
gdb_118017 | COCC(C)C(O)C#N | 3.45232 | 0.80705 | 0.68601 | 3.7373 | 76.82 | -0.265 | 0.0092 | 0.2742 | 1,631.5576 | 0.168035 | -440.283115 | -440.272261 | -440.271317 | -440.319634 | 37.685 | -1,874.031156 | -1,884.994993 | -1,896.256897 | -1,740.442647 |
gdb_115433 | OCC1CCC(C1)C#C | 4.72244 | 0.80067 | 0.71818 | 1.553 | 85.22 | -0.254 | 0.0579 | 0.3118 | 1,572.4554 | 0.182427 | -387.068416 | -387.058866 | -387.057922 | -387.103779 | 35.736 | -2,024.585625 | -2,037.257542 | -2,049.112442 | -1,884.150366 |
gdb_100979 | COC(C)C1(C)CC1C | 1.91574 | 1.47705 | 0.98302 | 1.1665 | 89.86 | -0.2429 | 0.0823 | 0.3252 | 1,358.7977 | 0.22604 | -389.475985 | -389.464754 | -389.46381 | -389.512291 | 41.455 | -2,279.653601 | -2,294.824886 | -2,309.05177 | -2,113.068159 |
gdb_124689 | CC(CO)C1=CNN=N1 | 3.77614 | 0.9776 | 0.83673 | 3.3482 | 73.47 | -0.2482 | -0.0014 | 0.2467 | 1,358.2958 | 0.14852 | -435.264508 | -435.255652 | -435.254708 | -435.298944 | 32.195 | -1,701.822606 | -1,712.262473 | -1,722.338385 | -1,579.937768 |
gdb_78566 | CC1C2C(=O)C3N1C23C | 2.33817 | 1.82458 | 1.28413 | 2.6912 | 76.19 | -0.2307 | -0.0038 | 0.2269 | 1,041.045 | 0.1468 | -401.911782 | -401.903611 | -401.902667 | -401.944216 | 31.349 | -1,778.034829 | -1,788.905795 | -1,798.981707 | -1,655.509932 |
gdb_112749 | COC1CC(C)C11CC1 | 2.42641 | 1.27863 | 0.97085 | 1.0571 | 87.03 | -0.2417 | 0.0834 | 0.3251 | 1,338.8126 | 0.204453 | -388.261356 | -388.251555 | -388.25061 | -388.296074 | 36.885 | -2,145.314592 | -2,159.606109 | -2,172.646374 | -1,991.103627 |
gdb_68944 | CC12CC1(C=O)C1OC21 | 2.61526 | 1.61481 | 1.35718 | 2.8278 | 72.89 | -0.2487 | -0.0308 | 0.2178 | 997.4857 | 0.134284 | -421.783776 | -421.775709 | -421.774765 | -421.816223 | 30.58 | -1,709.98085 | -1,720.028524 | -1,729.51144 | -1,594.201675 |
gdb_9652 | COC1CC1(C)C#N | 3.37261 | 1.35304 | 1.32826 | 3.6282 | 70.11 | -0.2579 | 0.0341 | 0.292 | 1,025.5351 | 0.140561 | -363.856719 | -363.847972 | -363.847028 | -363.889863 | 31.261 | -1,647.330352 | -1,656.950692 | -1,666.434236 | -1,534.378104 |
gdb_3381 | O=CC1C2CCC12 | 5.89593 | 1.87461 | 1.82143 | 3.4535 | 61.75 | -0.2378 | -0.0185 | 0.2192 | 739.2945 | 0.125638 | -308.494487 | -308.488209 | -308.487265 | -308.524703 | 23.508 | -1,472.821354 | -1,482.213909 | -1,490.512088 | -1,374.152466 |
gdb_115982 | CCN1CCN=C1C#N | 1.94758 | 1.74853 | 1.01666 | 5.1068 | 79.95 | -0.2273 | -0.0429 | 0.1844 | 1,185.3463 | 0.148709 | -398.15181 | -398.142855 | -398.141911 | -398.186169 | 31.809 | -1,767.779449 | -1,778.157821 | -1,788.233733 | -1,646.102317 |
gdb_67537 | NC12C3NC3C1OC2=N | 2.55195 | 1.85301 | 1.51942 | 4.4954 | 69.56 | -0.2378 | 0.0232 | 0.261 | 920.6112 | 0.125375 | -433.986185 | -433.978863 | -433.977919 | -434.017618 | 29.256 | -1,527.515038 | -1,537.140399 | -1,546.030319 | -1,417.116752 |
gdb_22464 | C#CC(=NO)C#CC=O | 2.37416 | 0.90884 | 0.65724 | 3.1008 | 83.29 | -0.2565 | -0.1006 | 0.1559 | 1,554.2181 | 0.073455 | -435.374715 | -435.365378 | -435.364434 | -435.410598 | 31.394 | -1,305.37246 | -1,310.179806 | -1,316.697742 | -1,224.868703 |
gdb_107984 | OCC12OC3C1CC23O | 2.80393 | 1.39725 | 1.3394 | 3.1331 | 68.02 | -0.2361 | 0.0638 | 0.2999 | 1,033.8627 | 0.13427 | -458.860716 | -458.852549 | -458.851605 | -458.893403 | 31.361 | -1,621.58554 | -1,631.569836 | -1,641.052752 | -1,505.700943 |
gdb_94287 | CC1COC11C2COC12 | 2.92948 | 1.46523 | 1.19583 | 1.4471 | 74.84 | -0.215 | 0.058 | 0.273 | 1,090.9601 | 0.158639 | -422.951411 | -422.943234 | -422.94229 | -422.984457 | 31.063 | -1,814.830702 | -1,826.586455 | -1,837.255363 | -1,686.056442 |
gdb_100493 | CC(CO)C#CCC=O | 3.85659 | 0.55244 | 0.49799 | 1.8151 | 82.59 | -0.2475 | -0.0281 | 0.2193 | 2,141.8418 | 0.155318 | -423.005239 | -422.994196 | -422.993251 | -423.044176 | 37.162 | -1,848.608256 | -1,858.565569 | -1,869.233849 | -1,723.530652 |
gdb_18794 | OC1C2CC3CC1C23 | 3.33081 | 2.31103 | 2.03389 | 1.6485 | 69.64 | -0.253 | 0.0669 | 0.3199 | 762.2891 | 0.156056 | -347.761156 | -347.754732 | -347.753788 | -347.7913 | 26.488 | -1,735.96788 | -1,747.935105 | -1,758.011644 | -1,614.755732 |
gdb_71224 | CC12OC3C(NC13)C=C2 | 2.94272 | 1.88282 | 1.6808 | 1.4969 | 75.53 | -0.2271 | -0.0029 | 0.2242 | 893.9156 | 0.14949 | -401.903157 | -401.896383 | -401.895439 | -401.933739 | 28.68 | -1,772.622564 | -1,784.37016 | -1,794.446072 | -1,648.93552 |
gdb_116270 | OCC1OCCC1C#N | 1.98294 | 1.55556 | 0.94899 | 4.4269 | 72.07 | -0.2701 | 0.0232 | 0.2933 | 1,220.2618 | 0.148734 | -439.098867 | -439.090096 | -439.089152 | -439.133812 | 31.692 | -1,758.756497 | -1,769.25033 | -1,779.326242 | -1,637.551251 |
gdb_114035 | CC1C2C(CO)CC12O | 2.66285 | 1.14169 | 0.94758 | 2.1952 | 78.97 | -0.243 | 0.0753 | 0.3183 | 1,313.4068 | 0.181111 | -424.183657 | -424.173936 | -424.172992 | -424.217911 | 36.668 | -1,960.224537 | -1,972.788522 | -1,984.643422 | -1,818.837347 |
gdb_2350 | CC(=O)C1COC1 | 5.34313 | 1.92113 | 1.63237 | 3.3177 | 57.18 | -0.2512 | -0.0209 | 0.2302 | 779.1238 | 0.123857 | -345.648463 | -345.641029 | -345.640085 | -345.681076 | 25.18 | -1,432.766827 | -1,441.433354 | -1,449.731533 | -1,335.346055 |
gdb_103455 | OCC1(O)C2OC=NC12 | 2.91323 | 1.44742 | 1.25207 | 0.6921 | 63.71 | -0.2336 | 0.0041 | 0.2377 | 1,017.6071 | 0.124524 | -474.99793 | -474.990097 | -474.989153 | -475.030371 | 29.969 | -1,559.084389 | -1,568.389092 | -1,577.279012 | -1,449.422798 |
gdb_127332 | Cn1cnc(n1)C(=O)N | 4.35821 | 1.1136 | 0.89196 | 5.1441 | 69.58 | -0.2436 | -0.0205 | 0.2231 | 1,242.8464 | 0.114236 | -450.187655 | -450.179164 | -450.178219 | -450.221492 | 29.751 | -1,505.335105 | -1,513.337727 | -1,521.634024 | -1,402.822725 |
gdb_10089 | C(C(CO)OC=O)O | 2.67308 | 1.52795 | 1.32029 | 3.786 | 58.07 | -0.2653 | 0.0031 | 0.2684 | 990.1709 | 0.129176 | -458.019041 | -458.010362 | -458.009417 | -458.052907 | 30.389 | -1,488.108101 | -1,496.881304 | -1,505.771224 | -1,381.834431 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.