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_39309 | C1C2CCC3CCC3C12 | 2.73396 | 1.62576 | 1.23088 | 0.2407 | 87.81 | -0.2509 | 0.0782 | 0.3291 | 1,108.5995 | 0.210091 | -351.150353 | -351.142883 | -351.141939 | -351.181923 | 31.663 | -2,212.335063 | -2,228.089931 | -2,241.130823 | -2,056.404724 |
gdb_126543 | CCCc1[nH]nc(n1)N | 4.63453 | 0.80977 | 0.72129 | 2.0872 | 78.87 | -0.2071 | 0.0262 | 0.2333 | 1,599.809 | 0.161318 | -415.43234 | -415.4231 | -415.422156 | -415.467366 | 33.656 | -1,794.867758 | -1,805.955214 | -1,816.624122 | -1,666.615586 |
gdb_84060 | OC1C=C(C#N)C2OC12 | 3.63663 | 1.21946 | 1.01582 | 3.3053 | 69.24 | -0.2774 | -0.0706 | 0.2067 | 1,113.2979 | 0.101596 | -436.676631 | -436.669268 | -436.668324 | -436.708703 | 27.724 | -1,494.484847 | -1,502.308002 | -1,510.01193 | -1,398.218691 |
gdb_85580 | CC1OC(=N)COC1=N | 2.75875 | 1.46581 | 1.15121 | 1.7744 | 71.89 | -0.267 | 0.0055 | 0.2725 | 1,088.1419 | 0.136849 | -455.164844 | -455.156573 | -455.155628 | -455.197974 | 30.797 | -1,651.553487 | -1,661.471895 | -1,670.954183 | -1,535.586687 |
gdb_100578 | OCC(O)C(=O)CC#N | 2.53112 | 1.05394 | 0.79186 | 5.3783 | 66.45 | -0.2815 | -0.05 | 0.2315 | 1,377.2964 | 0.121609 | -475.039983 | -475.030282 | -475.029338 | -475.075443 | 33.898 | -1,585.473025 | -1,593.605541 | -1,602.495461 | -1,477.705884 |
gdb_45848 | C1C(=O)CN=CNC1=O | 2.31017 | 1.73755 | 1.07937 | 3.2605 | 68.82 | -0.2512 | -0.0425 | 0.2087 | 1,055.7468 | 0.113732 | -454.000432 | -453.992826 | -453.991882 | -454.033052 | 28.341 | -1,548.726097 | -1,557.284693 | -1,565.581617 | -1,445.810229 |
gdb_83204 | CC1C2CCC(C#C)N12 | 2.53334 | 1.51318 | 1.24911 | 1.6963 | 83.78 | -0.2238 | 0.0464 | 0.2702 | 1,099.646 | 0.171312 | -365.959615 | -365.950953 | -365.950009 | -365.992701 | 33.566 | -1,944.3837 | -1,956.724292 | -1,967.986196 | -1,809.153 |
gdb_956 | c1cnc(cn1)O | 6.0306 | 2.83994 | 1.93072 | 1.3923 | 54.78 | -0.2486 | -0.0474 | 0.2013 | 601.9397 | 0.081528 | -339.491316 | -339.486232 | -339.485288 | -339.52006 | 19.287 | -1,173.9658 | -1,180.552134 | -1,186.478329 | -1,100.498929 |
gdb_65686 | CC1(CC=O)CC(=N)O1 | 3.56839 | 0.96263 | 0.88916 | 1.4528 | 74.38 | -0.2574 | -0.0337 | 0.2238 | 1,334.3524 | 0.145083 | -439.102295 | -439.09309 | -439.092146 | -439.137134 | 33.317 | -1,760.907598 | -1,771.129092 | -1,781.205004 | -1,639.635836 |
gdb_109688 | COC1(C)C(C)C1CO | 1.79277 | 1.37295 | 1.20049 | 2.9718 | 82.19 | -0.2428 | 0.0712 | 0.314 | 1,267.7306 | 0.203391 | -425.402445 | -425.391608 | -425.390664 | -425.437859 | 39.779 | -2,097.173356 | -2,110.814147 | -2,123.855039 | -1,943.143114 |
gdb_114309 | CC1C2CC(CO)C12C | 2.15751 | 1.24566 | 1.09175 | 1.285 | 86.23 | -0.2391 | 0.0773 | 0.3164 | 1,295.3689 | 0.204659 | -388.26085 | -388.250815 | -388.249871 | -388.295459 | 37.814 | -2,144.997072 | -2,159.141752 | -2,172.182644 | -1,990.717709 |
gdb_101333 | CCC(O)C1NC1CO | 3.21941 | 0.77884 | 0.73093 | 3.2327 | 79.12 | -0.2478 | 0.0659 | 0.3136 | 1,663.3442 | 0.192757 | -441.451843 | -441.441119 | -441.440175 | -441.488784 | 38.52 | -1,979.566874 | -1,992.389393 | -2,004.837289 | -1,832.872213 |
gdb_69421 | CC12CC1N(CC#N)C2 | 4.58809 | 0.92378 | 0.83782 | 4.6053 | 80.93 | -0.2298 | 0.0258 | 0.2556 | 1,390.3071 | 0.158789 | -382.037377 | -382.028582 | -382.027638 | -382.071153 | 32.815 | -1,844.575883 | -1,855.943836 | -1,866.612744 | -1,716.155539 |
gdb_62036 | CC(CCC1CO1)C#N | 4.0587 | 0.65853 | 0.6141 | 4.8867 | 80.32 | -0.2752 | 0.0361 | 0.3112 | 1,811.03 | 0.169565 | -403.146723 | -403.136774 | -403.13583 | -403.18297 | 35.045 | -1,925.119801 | -1,936.652161 | -1,947.914065 | -1,791.616634 |
gdb_16435 | CN1C2C3CC2C13C | 3.34642 | 2.26551 | 1.72458 | 1.0578 | 75.85 | -0.2074 | 0.0949 | 0.3022 | 842.0177 | 0.165135 | -327.834366 | -327.82703 | -327.826086 | -327.865272 | 29.25 | -1,769.636876 | -1,781.920365 | -1,792.5899 | -1,642.165325 |
gdb_11105 | CN=C1CC(O1)C#C | 5.80388 | 1.15726 | 1.06515 | 1.8745 | 71.46 | -0.2533 | 0.0097 | 0.2631 | 1,113.0377 | 0.117007 | -362.619302 | -362.611101 | -362.610157 | -362.652453 | 28.972 | -1,498.691667 | -1,506.877522 | -1,515.175074 | -1,399.114774 |
gdb_36876 | C(C1C2CC1C2)N1CC1 | 4.4163 | 0.93239 | 0.90764 | 1.0006 | 87.2 | -0.2299 | 0.0898 | 0.3197 | 1,395.5439 | 0.195926 | -367.121673 | -367.113618 | -367.112674 | -367.155098 | 31.731 | -2,045.733933 | -2,060.232529 | -2,072.680425 | -1,897.344998 |
gdb_121971 | COCCC(C)CC#N | 5.58742 | 0.54267 | 0.51749 | 3.876 | 84.45 | -0.2616 | 0.0324 | 0.294 | 2,121.6355 | 0.192002 | -404.361589 | -404.350533 | -404.349588 | -404.398909 | 38.194 | -2,059.60753 | -2,072.222343 | -2,084.669612 | -1,913.406718 |
gdb_25216 | c1[nH]c(=O)c(=O)ncn1 | 2.6024 | 1.86471 | 1.25599 | 5.1651 | 64.04 | -0.2626 | -0.0834 | 0.1792 | 928.7733 | 0.079322 | -468.855213 | -468.848191 | -468.847247 | -468.887041 | 25.341 | -1,309.338317 | -1,315.597091 | -1,322.115027 | -1,225.673797 |
gdb_22527 | COC1(C)CCC1=NO | 2.19277 | 1.32316 | 1.08693 | 0.7034 | 79.5 | -0.2438 | -0.0004 | 0.2434 | 1,233.4842 | 0.167759 | -440.224656 | -440.214573 | -440.213629 | -440.259973 | 36.754 | -1,837.347607 | -1,848.795254 | -1,860.057158 | -1,703.004833 |
gdb_123418 | c1cnn(c1)CC2CC2 | 4.63893 | 0.97653 | 0.89432 | 2.1552 | 81.69 | -0.2361 | 0.026 | 0.2621 | 1,341.8655 | 0.161855 | -382.077215 | -382.069211 | -382.068266 | -382.111011 | 30.068 | -1,869.574587 | -1,881.438899 | -1,892.10718 | -1,741.166793 |
gdb_48271 | O=CC(CN1CC1)C#N | 2.24811 | 1.12025 | 0.82294 | 3.6202 | 74.22 | -0.2523 | -0.0528 | 0.1996 | 1,382.0921 | 0.134179 | -417.988091 | -417.978851 | -417.977907 | -418.023545 | 31.961 | -1,677.315242 | -1,686.62622 | -1,696.109136 | -1,563.062796 |
gdb_80481 | CC1C2OC(C)C(O)C12 | 2.37309 | 1.5612 | 1.36559 | 1.8653 | 78.11 | -0.2337 | 0.0611 | 0.2948 | 1,084.9806 | 0.182244 | -424.213538 | -424.204566 | -424.203622 | -424.246736 | 34.808 | -1,978.975133 | -1,992.009123 | -2,003.864023 | -1,836.925293 |
gdb_51626 | N=COC1CC2CC1C2 | 4.52478 | 0.96515 | 0.94194 | 3.3497 | 81.79 | -0.2533 | 0.0265 | 0.2798 | 1,321.395 | 0.1732 | -403.13744 | -403.12954 | -403.128596 | -403.17094 | 30.414 | -1,919.294635 | -1,932.112761 | -1,943.374665 | -1,784.0677 |
gdb_36504 | N#CCC1CCC=CC1 | 3.72577 | 0.96168 | 0.80942 | 4.0558 | 84.5 | -0.2479 | 0.0198 | 0.2677 | 1,410.85 | 0.172939 | -366.054122 | -366.045617 | -366.044673 | -366.087634 | 32.274 | -2,003.687693 | -2,016.126804 | -2,027.388708 | -1,868.724312 |
gdb_60978 | CC1(C)CC1C(O)C=O | 3.19224 | 0.92886 | 0.85901 | 2.3951 | 80.85 | -0.259 | -0.0345 | 0.2245 | 1,442.5507 | 0.17937 | -424.228816 | -424.218633 | -424.217689 | -424.264122 | 37.492 | -1,988.562216 | -2,000.836292 | -2,012.691192 | -1,847.835165 |
gdb_37362 | C1C2CCOC1C1NC21 | 2.82332 | 1.8319 | 1.59605 | 1.9322 | 76.35 | -0.2276 | 0.0799 | 0.3075 | 930.4973 | 0.176142 | -403.134954 | -403.128429 | -403.127485 | -403.165372 | 28.273 | -1,917.734647 | -1,931.415599 | -1,942.677503 | -1,780.57373 |
gdb_109743 | CCN1C(C)C1C(C)=O | 2.5847 | 1.09247 | 0.99833 | 1.6517 | 85.5 | -0.2219 | -0.0203 | 0.2015 | 1,369.2174 | 0.191273 | -404.345864 | -404.335277 | -404.334333 | -404.381587 | 38.261 | -2,049.739951 | -2,062.649066 | -2,075.096962 | -1,902.537007 |
gdb_52736 | CC#CC(C=O)C(N)=O | 2.59219 | 0.9976 | 0.74653 | 1.6184 | 75.54 | -0.2512 | -0.0495 | 0.2017 | 1,488.2617 | 0.121005 | -437.902858 | -437.892659 | -437.891715 | -437.939812 | 34.586 | -1,636.101706 | -1,643.92235 | -1,652.81227 | -1,529.528087 |
gdb_11055 | CC12OCC(O1)C=C2 | 3.55185 | 2.46078 | 2.08293 | 1.3956 | 63.82 | -0.2426 | 0.0028 | 0.2454 | 727.0773 | 0.13132 | -383.737311 | -383.73094 | -383.729996 | -383.767312 | 25.906 | -1,584.671696 | -1,594.894445 | -1,603.784992 | -1,476.484751 |
gdb_115654 | OCC1CCC11CCO1 | 2.68394 | 1.18828 | 0.97434 | 2.5303 | 78.61 | -0.2378 | 0.0723 | 0.31 | 1,287.9391 | 0.182257 | -424.192082 | -424.182936 | -424.181992 | -424.226602 | 33.927 | -1,965.5113 | -1,978.436103 | -1,990.291003 | -1,824.291027 |
gdb_101064 | CCN(C)C1(CC1)C#N | 2.23965 | 1.22669 | 1.07632 | 3.5728 | 83.96 | -0.2357 | 0.0324 | 0.2681 | 1,283.6361 | 0.181234 | -383.262355 | -383.252295 | -383.251351 | -383.297352 | 36.888 | -1,985.408983 | -1,997.760243 | -2,009.615143 | -1,844.383865 |
gdb_50263 | O=CC1CN2CC(C2)O1 | 3.34699 | 1.39961 | 1.27499 | 2.3413 | 71.6 | -0.222 | -0.0321 | 0.1899 | 1,028.804 | 0.14868 | -439.046104 | -439.03869 | -439.037746 | -439.078283 | 28.835 | -1,725.64724 | -1,736.992603 | -1,747.068515 | -1,602.706304 |
gdb_21453 | c1nc(on1)NC=N | 6.13458 | 1.5458 | 1.23468 | 4.246 | 60.27 | -0.2479 | -0.0263 | 0.2215 | 894.7681 | 0.085999 | -410.838563 | -410.83198 | -410.831036 | -410.869964 | 23.166 | -1,190.467404 | -1,197.001028 | -1,203.519591 | -1,108.924492 |
gdb_92717 | CC1=CCC(O)C1C=O | 2.07194 | 1.77531 | 1.10503 | 2.6204 | 77.79 | -0.2378 | -0.0203 | 0.2174 | 1,130.3703 | 0.157935 | -423.051153 | -423.042076 | -423.041132 | -423.085115 | 33.66 | -1,877.419704 | -1,888.6107 | -1,899.279608 | -1,749.220243 |
gdb_107141 | OCC12NC1C1(O)CC21 | 3.56517 | 1.13649 | 1.09523 | 1.4767 | 71.54 | -0.2077 | 0.0578 | 0.2655 | 1,165.7676 | 0.146675 | -438.982987 | -438.974619 | -438.973675 | -439.015605 | 32.947 | -1,686.040754 | -1,696.787474 | -1,706.863386 | -1,563.375295 |
gdb_104479 | CCC1(C=O)C2CC1O2 | 2.4807 | 1.55489 | 1.13699 | 2.842 | 75.53 | -0.2348 | -0.0287 | 0.2061 | 1,116.2654 | 0.157725 | -422.960703 | -422.952143 | -422.951199 | -422.994077 | 32.401 | -1,820.661515 | -1,832.176933 | -1,842.845841 | -1,692.093079 |
gdb_32084 | CCc1cccc(c1)O | 2.9514 | 1.1494 | 0.88645 | 1.4797 | 86.55 | -0.2154 | 0.0029 | 0.2184 | 1,339.4851 | 0.1606 | -385.96941 | -385.960933 | -385.959988 | -386.002945 | 32.622 | -1,962.801089 | -1,974.369217 | -1,985.037498 | -1,834.589705 |
gdb_99175 | CNC(=O)OC1CCC1 | 5.17187 | 0.78305 | 0.73227 | 2.3049 | 77.62 | -0.2481 | 0.0659 | 0.314 | 1,613.551 | 0.170603 | -440.321694 | -440.311868 | -440.310924 | -440.358193 | 34.312 | -1,898.239825 | -1,909.848742 | -1,921.110646 | -1,764.638767 |
gdb_55417 | CC(=O)N1CCNC1=O | 2.69767 | 1.54812 | 1.00652 | 3.6807 | 70.57 | -0.2556 | -0.0013 | 0.2543 | 1,138.2108 | 0.137343 | -455.234963 | -455.226373 | -455.225429 | -455.268642 | 30.864 | -1,695.553791 | -1,705.272023 | -1,714.754939 | -1,579.931493 |
gdb_78722 | CC1C2N3C1CC23C#C | 4.54622 | 1.17496 | 1.05454 | 1.8637 | 84.01 | -0.2388 | 0.0234 | 0.2622 | 1,171.5716 | 0.14735 | -364.724694 | -364.71679 | -364.715846 | -364.756719 | 31.337 | -1,797.311278 | -1,808.350416 | -1,818.426328 | -1,674.785753 |
gdb_127154 | CN(C)Cc1cn[nH]n1 | 4.31644 | 0.92328 | 0.86348 | 0.5713 | 78.11 | -0.2134 | -0.0053 | 0.2081 | 1,393.9015 | 0.160885 | -415.375073 | -415.366215 | -415.365271 | -415.409817 | 31.9 | -1,758.9322 | -1,770.259365 | -1,780.928273 | -1,630.50307 |
gdb_16052 | OC1C2OCC12C#N | 3.8 | 1.73862 | 1.44127 | 3.1928 | 59.46 | -0.2685 | 0.001 | 0.2694 | 843.7497 | 0.095612 | -398.556391 | -398.549559 | -398.548615 | -398.5874 | 25.39 | -1,322.881216 | -1,330.148398 | -1,337.259957 | -1,235.075136 |
gdb_81240 | CC1C2OC11CCCC21 | 2.83444 | 1.50359 | 1.38597 | 2.0972 | 82.09 | -0.2309 | 0.0756 | 0.3065 | 1,066.5724 | 0.183644 | -387.013707 | -387.005835 | -387.00489 | -387.045979 | 31.833 | -1,990.255235 | -2,003.980112 | -2,015.834384 | -1,847.880346 |
gdb_64152 | CC1(O)COC(C1)C=O | 2.88095 | 1.32611 | 1.21884 | 3.3298 | 71.49 | -0.236 | -0.0122 | 0.2237 | 1,110.5528 | 0.156861 | -460.174492 | -460.165184 | -460.16424 | -460.208764 | 34.146 | -1,818.140184 | -1,829.185597 | -1,839.854505 | -1,689.879227 |
gdb_67825 | CC12C=CC3CCC1N23 | 3.04802 | 1.77805 | 1.45873 | 1.5355 | 82.35 | -0.2092 | 0.0105 | 0.2197 | 980.1506 | 0.173614 | -366.014048 | -366.006809 | -366.005865 | -366.045144 | 30.131 | -1,978.540897 | -1,991.774434 | -2,003.036338 | -1,842.061455 |
gdb_104757 | OCC1(CO)CC1C#C | 2.81726 | 1.08868 | 0.91448 | 3.2738 | 79.2 | -0.2442 | 0.0381 | 0.2823 | 1,311.6717 | 0.15704 | -422.96876 | -422.958915 | -422.95797 | -423.003325 | 36.655 | -1,825.717355 | -1,836.426424 | -1,847.094704 | -1,697.896282 |
gdb_131228 | c1cnn(c1O)C2CC2 | 3.06037 | 1.42255 | 1.05273 | 2.5548 | 75.74 | -0.2149 | 0.0367 | 0.2516 | 1,131.2073 | 0.137377 | -418.007249 | -417.999251 | -417.998307 | -418.04049 | 30.181 | -1,689.337059 | -1,699.427404 | -1,708.91032 | -1,573.695936 |
gdb_37147 | C1C2C1C13CC4C1N2C34 | 3.97914 | 1.87646 | 1.63538 | 1.5434 | 78.18 | -0.215 | 0.0786 | 0.2936 | 860.4911 | 0.150403 | -364.670567 | -364.664789 | -364.663845 | -364.700188 | 25.969 | -1,763.346098 | -1,775.719321 | -1,785.795233 | -1,639.312042 |
gdb_35392 | N#CC1OC2C3NC2C13 | 4.31311 | 1.33033 | 1.2174 | 3.7021 | 68.83 | -0.2539 | 0.0065 | 0.2603 | 998.236 | 0.114935 | -416.741376 | -416.734899 | -416.733954 | -416.772476 | 25.503 | -1,522.841979 | -1,532.109659 | -1,540.405956 | -1,419.22832 |
gdb_23920 | C1CC1CC(F)(F)F | 4.16555 | 1.22902 | 1.1911 | 2.0686 | 53.89 | -0.2927 | 0.0895 | 0.3822 | 1,023.2247 | 0.115399 | -494.167503 | -494.159866 | -494.158921 | -494.200318 | 27.778 | -1,427.923085 | -1,436.462227 | -1,444.759151 | -1,328.19308 |
gdb_66533 | OC12C3C1C1C3C21C#C | 2.98001 | 1.65247 | 1.25993 | 1.3458 | 77.16 | -0.2146 | 0.0293 | 0.2439 | 983.0118 | 0.110422 | -383.339423 | -383.332002 | -383.331058 | -383.370942 | 29.938 | -1,568.163816 | -1,576.840383 | -1,585.137307 | -1,465.429298 |
gdb_129497 | c1c(nn(n1)C(=O)N)O | 4.39962 | 1.16656 | 0.92207 | 2.5876 | 63.27 | -0.2512 | -0.0394 | 0.2118 | 1,154.5812 | 0.090394 | -486.103085 | -486.095175 | -486.094231 | -486.136308 | 28.414 | -1,315.933436 | -1,322.522908 | -1,329.63384 | -1,226.150703 |
gdb_53553 | CC#CCC12CC1OC2 | 4.27874 | 0.76539 | 0.73727 | 1.9004 | 83.8 | -0.2298 | 0.0518 | 0.2817 | 1,609.5108 | 0.15747 | -385.81959 | -385.810144 | -385.8092 | -385.856235 | 33.502 | -1,868.78769 | -1,879.747763 | -1,890.416671 | -1,742.52786 |
gdb_81165 | CC1C2CC1(OC2)C=O | 2.49446 | 1.66924 | 1.25413 | 2.7363 | 75.52 | -0.2464 | -0.034 | 0.2125 | 1,053.1079 | 0.158821 | -423.012316 | -423.004033 | -423.003089 | -423.045385 | 31.514 | -1,853.049137 | -1,864.738375 | -1,875.407283 | -1,724.28931 |
gdb_68761 | CC12CC1(O)COC2=N | 2.48983 | 1.72724 | 1.24147 | 3.5812 | 73.54 | -0.2517 | 0.0264 | 0.2781 | 1,037.3346 | 0.147379 | -439.093986 | -439.08543 | -439.084486 | -439.126721 | 32.73 | -1,755.693626 | -1,766.322373 | -1,776.398285 | -1,633.101585 |
gdb_74413 | CC1=CC2(C)CC2(O)C1 | 2.69908 | 1.36922 | 1.08908 | 1.4421 | 85.21 | -0.2128 | 0.0244 | 0.2373 | 1,211.2521 | 0.181149 | -387.099736 | -387.090513 | -387.089569 | -387.132837 | 36.161 | -2,044.239207 | -2,057.116319 | -2,068.971219 | -1,902.384522 |
gdb_118457 | NC(=O)C(CO)CCO | 1.62222 | 1.154 | 0.77891 | 2.0307 | 71.79 | -0.2491 | 0.0225 | 0.2716 | 1,503.8729 | 0.168869 | -477.444187 | -477.432959 | -477.432015 | -477.481939 | 38.76 | -1,838.429433 | -1,849.157954 | -1,860.419858 | -1,705.358619 |
gdb_65194 | CC1(CO1)C1OC1C=O | 2.84489 | 1.43662 | 1.15197 | 3.358 | 68.82 | -0.2558 | -0.0314 | 0.2245 | 1,089.9034 | 0.132641 | -458.919992 | -458.911215 | -458.91027 | -458.953554 | 31.956 | -1,658.781763 | -1,668.383279 | -1,677.865567 | -1,543.446237 |
gdb_88537 | CN1CC1C12CN(C1)C2 | 3.38668 | 1.21767 | 1.10334 | 1.0473 | 82.8 | -0.2205 | 0.0754 | 0.2959 | 1,189.2162 | 0.183753 | -383.150024 | -383.141812 | -383.140868 | -383.183363 | 31.994 | -1,914.92027 | -1,928.431166 | -1,940.286066 | -1,772.854742 |
gdb_8825 | CNC(=O)C(O)C#C | 2.93351 | 1.6203 | 1.09564 | 4.1948 | 64.28 | -0.2567 | 0.0132 | 0.2699 | 1,050.6311 | 0.116583 | -399.79015 | -399.781137 | -399.780193 | -399.824388 | 31.437 | -1,469.224472 | -1,476.900162 | -1,485.197714 | -1,370.073658 |
gdb_31021 | CCc1c([nH]c(n1)O)C | 2.30225 | 1.33308 | 0.8946 | 2.0793 | 79.54 | -0.1905 | 0.0537 | 0.2441 | 1,325.7395 | 0.159438 | -419.269632 | -419.260153 | -419.259209 | -419.304114 | 34.8 | -1,853.642133 | -1,864.580243 | -1,875.249151 | -1,725.408787 |
gdb_129859 | c1c2cnoc2[nH]c1N | 5.37201 | 1.26124 | 1.025 | 4.6889 | 70.88 | -0.1957 | 0.0079 | 0.2035 | 1,074.9071 | 0.103813 | -432.862118 | -432.855063 | -432.854119 | -432.893374 | 27.355 | -1,450.004499 | -1,458.020299 | -1,465.724227 | -1,352.866106 |
gdb_80540 | CN1CC2C(O)C1C2=O | 2.50802 | 1.55647 | 1.29269 | 3.9592 | 72.11 | -0.209 | -0.008 | 0.201 | 1,050.8095 | 0.14741 | -439.05244 | -439.044232 | -439.043288 | -439.084864 | 31.583 | -1,729.623137 | -1,740.470258 | -1,750.54617 | -1,606.835941 |
gdb_80209 | NC1C2OC(=N)C12C#N | 2.26611 | 1.62402 | 1.19463 | 4.2637 | 70.56 | -0.2561 | -0.0153 | 0.2408 | 1,034.9926 | 0.101426 | -432.836948 | -432.829127 | -432.828183 | -432.869313 | 29.348 | -1,434.210098 | -1,441.745226 | -1,449.449154 | -1,337.767612 |
gdb_26292 | CN(C)c1ncncn1 | 3.8032 | 1.30807 | 0.98537 | 2.8326 | 80.07 | -0.2318 | -0.032 | 0.1998 | 1,173.4748 | 0.138329 | -414.248458 | -414.239993 | -414.239049 | -414.282143 | 29.709 | -1,679.822768 | -1,689.619438 | -1,699.102354 | -1,564.100068 |
gdb_116148 | CC1CCCC(CO)O1 | 2.26923 | 1.28264 | 0.87155 | 2.5981 | 82.37 | -0.253 | 0.0814 | 0.3344 | 1,387.7626 | 0.206725 | -425.448178 | -425.438867 | -425.437923 | -425.481982 | 36.101 | -2,125.871225 | -2,140.469595 | -2,153.510487 | -1,970.830694 |
gdb_11507 | CC(CN1CC1)C#C | 4.80862 | 1.09579 | 0.95272 | 1.1702 | 78.14 | -0.2369 | 0.0587 | 0.2956 | 1,237.3052 | 0.163682 | -327.860857 | -327.851908 | -327.850963 | -327.894522 | 32.916 | -1,786.260217 | -1,797.531533 | -1,808.200441 | -1,660.519963 |
gdb_108636 | CC1CC(C)=C(CO)C1 | 1.97835 | 1.33702 | 0.93927 | 1.7535 | 88.98 | -0.2266 | 0.0224 | 0.249 | 1,373.3346 | 0.205211 | -388.315181 | -388.305073 | -388.304128 | -388.350299 | 37.723 | -2,179.090263 | -2,193.189136 | -2,206.2294 | -2,025.130303 |
gdb_50008 | O=CC1CC11CN=CO1 | 3.58636 | 1.08673 | 1.00331 | 2.7136 | 70.98 | -0.2474 | -0.0335 | 0.2139 | 1,189.7296 | 0.124006 | -437.889423 | -437.881589 | -437.880644 | -437.922583 | 28.718 | -1,627.671122 | -1,636.975826 | -1,645.865118 | -1,518.716735 |
gdb_9592 | CC1(NC1C=O)C#N | 3.82248 | 1.29738 | 1.20315 | 2.4071 | 64.68 | -0.2705 | -0.0565 | 0.214 | 1,010.9012 | 0.105613 | -378.715834 | -378.707746 | -378.706801 | -378.748573 | 28.377 | -1,410.662195 | -1,418.029778 | -1,425.733706 | -1,317.204142 |
gdb_78980 | OC1C2C3OC1C1C3N21 | 3.46907 | 1.91955 | 1.77709 | 1.5469 | 64.4 | -0.248 | 0.0648 | 0.3128 | 806.8779 | 0.127885 | -437.836573 | -437.830874 | -437.82993 | -437.86635 | 24.718 | -1,594.507272 | -1,605.151707 | -1,614.041627 | -1,483.430021 |
gdb_39845 | C1NC11C2NC2C2OC12 | 2.92741 | 1.76378 | 1.38994 | 2.0182 | 71.46 | -0.2375 | 0.0603 | 0.2978 | 948.5854 | 0.138028 | -417.924756 | -417.917986 | -417.917042 | -417.955758 | 27.708 | -1,637.571959 | -1,648.432885 | -1,657.915801 | -1,520.525843 |
gdb_37482 | C1COC2C3NC3C2O1 | 2.8998 | 1.79138 | 1.46291 | 1.651 | 70.73 | -0.2253 | 0.0734 | 0.2987 | 939.4152 | 0.150286 | -439.020485 | -439.013556 | -439.012611 | -439.051775 | 27.851 | -1,709.571087 | -1,721.220791 | -1,731.296076 | -1,586.072296 |
gdb_121388 | OCCC1CCOC=N1 | 4.41445 | 0.80505 | 0.7141 | 2.429 | 76.58 | -0.2431 | 0.0208 | 0.2639 | 1,566.5392 | 0.172249 | -440.294916 | -440.28591 | -440.284966 | -440.32935 | 32.979 | -1,881.436389 | -1,893.559863 | -1,904.821767 | -1,746.539525 |
gdb_2978 | NC(C#N)C1CO1 | 3.70664 | 2.51929 | 1.75643 | 2.9294 | 53.65 | -0.2749 | 0.0215 | 0.2964 | 710.2236 | 0.102132 | -340.610842 | -340.603824 | -340.602879 | -340.642061 | 24.642 | -1,248.626821 | -1,255.776658 | -1,262.888218 | -1,163.342073 |
gdb_126266 | CCc1c(cno1)OC | 2.40723 | 1.33116 | 0.91109 | 3.1191 | 76.36 | -0.2189 | -0.0067 | 0.2122 | 1,302.743 | 0.146802 | -439.072126 | -439.06297 | -439.062026 | -439.107219 | 32.256 | -1,741.976279 | -1,752.228521 | -1,762.304433 | -1,620.863905 |
gdb_114877 | OCC1OC2CCC2O1 | 2.93364 | 1.32171 | 1.23114 | 2.6759 | 70.14 | -0.2463 | 0.0685 | 0.3148 | 1,101.4787 | 0.160043 | -460.147106 | -460.13897 | -460.138026 | -460.180546 | 30.831 | -1,800.955223 | -1,812.736077 | -1,823.404985 | -1,672.172178 |
gdb_104942 | C#CC#CC1(CC1)CO | 2.85196 | 0.8698 | 0.72016 | 1.2162 | 93.46 | -0.2364 | -0.0194 | 0.2169 | 1,560.5231 | 0.133588 | -384.619325 | -384.609775 | -384.608831 | -384.654144 | 35.064 | -1,743.46222 | -1,752.579926 | -1,762.062842 | -1,629.42752 |
gdb_126294 | CCC1=CC(=O)NN=N1 | 3.50657 | 1.15472 | 0.92654 | 1.8727 | 75.35 | -0.2557 | -0.076 | 0.1796 | 1,245.4286 | 0.125266 | -434.084231 | -434.076205 | -434.075261 | -434.117412 | 29.446 | -1,589.039786 | -1,598.22338 | -1,607.1133 | -1,479.738386 |
gdb_3222 | OC1C2OC2C1O | 3.50209 | 3.39957 | 2.30234 | 2.1889 | 48.73 | -0.2449 | 0.0556 | 0.3005 | 597.8613 | 0.101073 | -381.536295 | -381.52983 | -381.528886 | -381.567198 | 23.67 | -1,226.047164 | -1,233.544015 | -1,240.656202 | -1,140.66829 |
gdb_116872 | CCCC#CC(O)C#N | 4.10711 | 0.54783 | 0.50637 | 4.3867 | 82.87 | -0.2762 | -0.0085 | 0.2677 | 2,167.5664 | 0.145166 | -401.928167 | -401.917545 | -401.916601 | -401.967171 | 36.102 | -1,788.316564 | -1,797.649505 | -1,807.725417 | -1,669.914401 |
gdb_17069 | OCC1C2OC1C2O | 3.9723 | 1.46711 | 1.2728 | 0.4774 | 61.1 | -0.2398 | 0.0632 | 0.303 | 969.3084 | 0.129437 | -420.786449 | -420.778777 | -420.777833 | -420.818532 | 28.569 | -1,478.83038 | -1,488.236112 | -1,497.12666 | -1,371.693886 |
gdb_8257 | C1C(CC1=O)CC=O | 7.43771 | 0.91507 | 0.85009 | 0.7946 | 66.38 | -0.2524 | -0.0338 | 0.2186 | 1,270.1848 | 0.127992 | -383.756107 | -383.747955 | -383.747011 | -383.79009 | 28.581 | -1,596.466355 | -1,605.57151 | -1,614.462058 | -1,490.778151 |
gdb_63372 | CC1(O)CC(C)(O)C1=O | 2.3636 | 1.3537 | 1.25818 | 0.8805 | 72.11 | -0.2244 | -0.0328 | 0.1916 | 1,134.5912 | 0.154994 | -460.170182 | -460.159969 | -460.159025 | -460.204753 | 37.629 | -1,815.43562 | -1,825.913138 | -1,836.582046 | -1,687.362288 |
gdb_86674 | CC1CC(C=O)C11CN1 | 2.23176 | 1.42155 | 1.08686 | 2.7549 | 79.85 | -0.2466 | -0.0216 | 0.225 | 1,196.8935 | 0.169745 | -403.12291 | -403.113767 | -403.112823 | -403.157406 | 33.814 | -1,910.176929 | -1,922.215062 | -1,933.476966 | -1,775.574994 |
gdb_45606 | N=C1NC=C(C#C)C1=O | 3.69284 | 1.28126 | 0.95123 | 6.1779 | 79.84 | -0.2233 | -0.088 | 0.1353 | 1,136.7077 | 0.088658 | -415.607046 | -415.598965 | -415.598021 | -415.639857 | 29.614 | -1,438.891315 | -1,445.375365 | -1,452.486297 | -1,349.722286 |
gdb_47636 | C1C=CC(=O)C(=O)CO1 | 2.44644 | 1.67418 | 1.12824 | 5.1344 | 69.58 | -0.2376 | -0.0835 | 0.1541 | 1,049.8923 | 0.112041 | -457.777921 | -457.770066 | -457.769122 | -457.811322 | 28.575 | -1,569.973552 | -1,578.376525 | -1,586.673449 | -1,467.907958 |
gdb_21347 | c1cnn(n1)CC#N | 5.7368 | 1.37641 | 1.31188 | 3.4886 | 60.16 | -0.2836 | -0.0277 | 0.2559 | 906.015 | 0.086345 | -373.709126 | -373.702566 | -373.701622 | -373.741142 | 22.559 | -1,245.920375 | -1,252.469058 | -1,258.987622 | -1,165.019404 |
gdb_56073 | CC(=N)OCC#CC#C | 6.70234 | 0.5457 | 0.50778 | 1.5708 | 90.39 | -0.2472 | -0.0249 | 0.2223 | 2,069.1626 | 0.121162 | -400.70123 | -400.691306 | -400.690362 | -400.737303 | 34.508 | -1,646.254174 | -1,654.248011 | -1,663.137931 | -1,539.383743 |
gdb_130333 | C(=O)Nc1c(non1)N | 3.30653 | 1.40819 | 1.00898 | 3.3942 | 63.22 | -0.2384 | -0.0445 | 0.1938 | 1,069.0226 | 0.090657 | -486.048887 | -486.041473 | -486.040529 | -486.081141 | 27.479 | -1,281.923703 | -1,288.82442 | -1,295.935352 | -1,191.532914 |
gdb_88101 | CC1CC11OCC=C1C | 2.36175 | 1.53992 | 1.11071 | 1.5387 | 86.72 | -0.2036 | 0.0243 | 0.2279 | 1,192.7839 | 0.1813 | -387.091595 | -387.08232 | -387.081375 | -387.125545 | 34.942 | -2,039.130656 | -2,051.975138 | -2,063.82941 | -1,897.808727 |
gdb_35396 | C#CC1OC2C3CC3C12 | 3.10305 | 1.5799 | 1.3267 | 1.939 | 76.77 | -0.2436 | 0.0198 | 0.2633 | 989.8374 | 0.135834 | -384.585656 | -384.578375 | -384.57743 | -384.617205 | 29.397 | -1,722.33462 | -1,732.876144 | -1,742.358432 | -1,606.247965 |
gdb_96791 | CN=C1NC(=O)C2CC12 | 2.93518 | 1.38793 | 1.01294 | 1.3009 | 77.38 | -0.2477 | -0.0168 | 0.2309 | 1,165.3414 | 0.13716 | -418.050157 | -418.042042 | -418.041098 | -418.083432 | 30.211 | -1,716.262215 | -1,726.279142 | -1,735.762058 | -1,600.642427 |
gdb_97901 | CCC#CCC(O)C#C | 5.29212 | 0.57539 | 0.54006 | 1.1565 | 88.26 | -0.2433 | 0.0286 | 0.2718 | 2,054.2653 | 0.15545 | -385.827867 | -385.816857 | -385.815913 | -385.866892 | 38.202 | -1,873.981582 | -1,883.960231 | -1,894.629139 | -1,749.215223 |
gdb_93771 | CC1C=C(C)CCC1O | 2.74817 | 1.20983 | 0.94558 | 1.5838 | 88.6 | -0.2295 | 0.0324 | 0.2618 | 1,339.2588 | 0.205981 | -388.319437 | -388.309777 | -388.308832 | -388.353286 | 37.345 | -2,181.760942 | -2,196.140938 | -2,209.181203 | -2,027.004672 |
gdb_52968 | CC#CC12CC1C1CC21 | 4.45607 | 0.90478 | 0.84044 | 0.3455 | 91.2 | -0.1971 | 0.0436 | 0.2407 | 1,451.1809 | 0.158237 | -348.662415 | -348.653664 | -348.65272 | -348.697494 | 32.935 | -1,906.834816 | -1,918.231635 | -1,928.900543 | -1,779.84833 |
gdb_119904 | CCCC1C(C)C1(C)O | 2.53699 | 0.85919 | 0.79066 | 1.3544 | 89.96 | -0.2376 | 0.075 | 0.3126 | 1,656.1314 | 0.226084 | -389.488919 | -389.477507 | -389.476563 | -389.52537 | 42.102 | -2,287.769802 | -2,302.827508 | -2,317.054392 | -2,121.275349 |
gdb_90029 | CC1CC2(CCC2O)O1 | 2.79788 | 1.34184 | 1.09006 | 1.3947 | 78.84 | -0.2349 | 0.0659 | 0.3007 | 1,199.3456 | 0.181611 | -424.207642 | -424.198558 | -424.197614 | -424.241531 | 34.807 | -1,975.27534 | -1,988.239049 | -2,000.093949 | -1,833.659109 |
gdb_61664 | NC(CC1CCC1)C#N | 4.19872 | 0.77825 | 0.68911 | 2.9417 | 83.99 | -0.267 | 0.0293 | 0.2963 | 1,635.0266 | 0.183506 | -383.269789 | -383.260194 | -383.25925 | -383.305003 | 35.217 | -1,990.073885 | -2,002.716936 | -2,014.571836 | -1,849.184937 |
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