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_68679 | CC12COCC(O1)C2=O | 2.33208 | 1.83544 | 1.50818 | 1.6446 | 68.16 | -0.2536 | -0.0224 | 0.2313 | 957.0604 | 0.135487 | -458.958064 | -458.950194 | -458.94925 | -458.990231 | 29.935 | -1,682.672286 | -1,692.842952 | -1,702.325868 | -1,566.461384 |
gdb_81604 | CC1C2CN1C2CC#N | 4.05036 | 0.93292 | 0.88419 | 3.4671 | 80.85 | -0.2425 | 0.0311 | 0.2736 | 1,365.6871 | 0.160151 | -382.003107 | -381.994691 | -381.993746 | -382.036829 | 31.701 | -1,823.07115 | -1,834.676929 | -1,845.345209 | -1,694.61692 |
gdb_30818 | CCc1c(cc([nH]1)N)N | 2.40728 | 1.24676 | 0.8732 | 1.1337 | 84.91 | -0.1619 | 0.0549 | 0.2168 | 1,369.7847 | 0.171597 | -399.361086 | -399.35075 | -399.349806 | -399.396958 | 37.272 | -1,898.759403 | -1,910.04829 | -1,921.310194 | -1,764.66073 |
gdb_100720 | CCC(C)C([NH3+])C([O-])=O | 2.79243 | 0.97319 | 0.77445 | 4.927 | 78.43 | -0.2505 | 0.015 | 0.2655 | 1,518.617 | 0.193431 | -441.526678 | -441.516212 | -441.515268 | -441.562664 | 38.443 | -2,026.52651 | -2,039.510927 | -2,051.958823 | -1,879.232578 |
gdb_57370 | CC(C)(O)C1(CO1)C#C | 2.13494 | 1.575 | 1.22236 | 1.3603 | 77.11 | -0.2606 | 0.0176 | 0.2782 | 1,114.8532 | 0.154879 | -422.97612 | -422.966246 | -422.965302 | -423.010063 | 37.75 | -1,830.335821 | -1,841.026692 | -1,851.6956 | -1,702.124438 |
gdb_83778 | OC1C2CCC3CC2C13 | 2.64134 | 1.78413 | 1.59665 | 1.6694 | 79.91 | -0.2496 | 0.0618 | 0.3115 | 962.0804 | 0.186181 | -387.070982 | -387.063769 | -387.062825 | -387.10209 | 30.457 | -2,026.195813 | -2,040.334218 | -2,052.189118 | -1,883.090503 |
gdb_26328 | CC(O)C1=CNC(O)=C1 | 3.90544 | 0.984 | 0.8095 | 2.3963 | 74.78 | -0.1847 | 0.0563 | 0.241 | 1,380.252 | 0.147177 | -439.116703 | -439.107432 | -439.106487 | -439.150731 | 34.891 | -1,769.948748 | -1,780.128826 | -1,790.204111 | -1,648.168076 |
gdb_6723 | C[NH+]=CNCC([O-])=O | 7.13664 | 0.77973 | 0.7359 | 7.4516 | 68.28 | -0.2332 | 0.0073 | 0.2405 | 1,500.8157 | 0.129664 | -417.09656 | -417.087563 | -417.086619 | -417.131619 | 30.276 | -1,512.552714 | -1,521.126369 | -1,530.016917 | -1,406.923496 |
gdb_69135 | CC12CC1C(=O)C1CN21 | 2.64553 | 1.67848 | 1.31796 | 2.6165 | 75.96 | -0.24 | -0.0286 | 0.2114 | 1,018.1241 | 0.147918 | -401.928556 | -401.920917 | -401.919973 | -401.960363 | 30.499 | -1,788.560665 | -1,799.765465 | -1,809.841378 | -1,665.642319 |
gdb_115607 | COC1COC1(C)CO | 3.16275 | 1.03219 | 0.95509 | 3.1454 | 75.22 | -0.249 | 0.0658 | 0.3148 | 1,341.9891 | 0.18004 | -461.331712 | -461.321549 | -461.320605 | -461.367056 | 36.653 | -1,916.454529 | -1,928.740528 | -1,940.595428 | -1,775.4953 |
gdb_68214 | CC12CC(C1)C1(CC1)C2 | 3.42618 | 1.2855 | 1.21161 | 0.2535 | 89.87 | -0.2568 | 0.0908 | 0.3475 | 1,171.3948 | 0.207419 | -351.142529 | -351.134448 | -351.133504 | -351.174471 | 33.842 | -2,207.425432 | -2,222.796893 | -2,235.837785 | -2,051.728527 |
gdb_128926 | c1[nH]c(=NCC#N)[nH]n1 | 3.75083 | 1.20691 | 0.96167 | 4.264 | 69.09 | -0.2143 | 0.0083 | 0.2225 | 1,146.5972 | 0.10288 | -429.062754 | -429.054802 | -429.053857 | -429.09596 | 28.416 | -1,415.030285 | -1,422.482582 | -1,430.185882 | -1,318.755344 |
gdb_85029 | CC1OC(=O)N(C)C1=O | 2.35639 | 1.74593 | 1.07393 | 1.4841 | 66.47 | -0.274 | -0.0175 | 0.2565 | 1,092.8605 | 0.12413 | -475.122006 | -475.113281 | -475.112337 | -475.155992 | 30.556 | -1,636.943195 | -1,645.688161 | -1,654.578081 | -1,528.251106 |
gdb_106920 | CCC12CC1C(=O)NC2 | 3.89429 | 1.08993 | 0.97597 | 4.0469 | 79.27 | -0.2346 | 0.032 | 0.2666 | 1,269.0981 | 0.1723 | -403.191906 | -403.183274 | -403.18233 | -403.225201 | 32.995 | -1,953.47254 | -1,965.83133 | -1,977.093234 | -1,818.116966 |
gdb_96151 | CC1CC2OC2CCO1 | 2.66349 | 1.41927 | 1.01321 | 1.7703 | 78.27 | -0.2416 | 0.0832 | 0.3248 | 1,211.4408 | 0.183317 | -424.215964 | -424.207583 | -424.206639 | -424.248676 | 32.957 | -1,980.49747 | -1,993.902317 | -2,005.757217 | -1,838.142661 |
gdb_100000 | CC(O)(CO)C(O)C=O | 3.07248 | 1.04457 | 0.9541 | 2.9357 | 67.89 | -0.2647 | -0.0342 | 0.2305 | 1,279.1986 | 0.155191 | -497.302404 | -497.291999 | -497.291055 | -497.337474 | 37.974 | -1,761.730262 | -1,772.086671 | -1,782.755579 | -1,633.714034 |
gdb_110124 | COC1C(OC)C1C#N | 2.18757 | 1.3799 | 1.05393 | 4.1458 | 74.41 | -0.2508 | 0.0289 | 0.2797 | 1,219.7095 | 0.145206 | -439.051117 | -439.04131 | -439.040366 | -439.086199 | 34.021 | -1,728.792943 | -1,738.636676 | -1,748.712588 | -1,607.673665 |
gdb_107479 | CCC12CN1CC21CN1 | 2.15171 | 1.69869 | 1.25682 | 2.2025 | 82.2 | -0.2211 | 0.065 | 0.2861 | 1,116.5674 | 0.182862 | -383.198827 | -383.190097 | -383.189152 | -383.232014 | 33.821 | -1,945.544591 | -1,958.730438 | -1,970.58471 | -1,803.383682 |
gdb_88912 | CC1CC1NC(=N)C#N | 3.39874 | 0.91116 | 0.86989 | 3.0186 | 80.35 | -0.2476 | -0.0423 | 0.2053 | 1,396.8941 | 0.147357 | -398.131029 | -398.121544 | -398.1206 | -398.166062 | 34.149 | -1,754.739185 | -1,764.784976 | -1,774.860888 | -1,633.484993 |
gdb_89571 | CC1CC2(C1)COC=N2 | 4.59018 | 1.01494 | 0.96789 | 1.4694 | 80.05 | -0.2417 | 0.023 | 0.2647 | 1,290.6931 | 0.172078 | -403.159893 | -403.151617 | -403.150673 | -403.193372 | 31.553 | -1,933.384094 | -1,945.966277 | -1,957.228181 | -1,798.143982 |
gdb_80160 | CC1C2OC(=O)C(=O)C12 | 2.48241 | 1.64142 | 1.36181 | 5.3519 | 66.11 | -0.2551 | -0.0819 | 0.1733 | 982.7407 | 0.112264 | -457.796606 | -457.788938 | -457.787994 | -457.829016 | 28.508 | -1,581.698558 | -1,590.218875 | -1,598.515799 | -1,479.011103 |
gdb_29943 | CN1C=CC([O-])=CC1=[NH2+] | 3.18172 | 1.36704 | 0.9637 | 7.462 | 80.81 | -0.2021 | -0.0005 | 0.2016 | 1,177.8666 | 0.138132 | -418.062781 | -418.054559 | -418.053615 | -418.095374 | 31.461 | -1,724.183889 | -1,734.133672 | -1,743.616588 | -1,608.13614 |
gdb_77033 | CC1C(CC#C)C1C=O | 1.95177 | 1.27103 | 0.88747 | 3.5141 | 82.62 | -0.2434 | -0.0183 | 0.2251 | 1,352.2342 | 0.156408 | -385.853219 | -385.84337 | -385.842425 | -385.888581 | 35.674 | -1,889.890191 | -1,900.597377 | -1,911.265657 | -1,762.825266 |
gdb_125756 | Cc1nc(on1)CC=O | 4.60504 | 0.87782 | 0.78447 | 2.1735 | 68.75 | -0.2683 | -0.0452 | 0.2232 | 1,413.5244 | 0.111009 | -453.967067 | -453.958477 | -453.957533 | -454.002172 | 29.246 | -1,527.78926 | -1,535.730386 | -1,544.02731 | -1,426.432751 |
gdb_121306 | CCCC1CCCC1=O | 3.21452 | 0.93279 | 0.76456 | 2.6211 | 86.2 | -0.2323 | -0.0134 | 0.2189 | 1,576.8622 | 0.205822 | -388.339907 | -388.330218 | -388.329274 | -388.375136 | 36.002 | -2,194.606051 | -2,208.967849 | -2,222.008741 | -2,040.715744 |
gdb_48944 | O=CC12CC3OC(C1)C23 | 3.81863 | 1.41675 | 1.23075 | 2.0162 | 72.45 | -0.2467 | -0.0331 | 0.2136 | 1,008.0911 | 0.136257 | -421.784496 | -421.777448 | -421.776504 | -421.816115 | 27.728 | -1,710.432657 | -1,721.119763 | -1,730.602679 | -1,594.133904 |
gdb_20192 | C1CC2OC3C(O1)C23 | 3.36394 | 2.74418 | 2.0588 | 1.5444 | 62.41 | -0.2161 | 0.07 | 0.2861 | 705.6998 | 0.13314 | -383.69029 | -383.68451 | -383.683566 | -383.71988 | 23.769 | -1,555.165595 | -1,565.759202 | -1,574.649749 | -1,446.720744 |
gdb_10962 | COC1CC2(C)OC12 | 5.58587 | 1.29425 | 1.18203 | 2.7077 | 68.92 | -0.2439 | 0.0817 | 0.3256 | 1,069.0225 | 0.151746 | -384.894283 | -384.885999 | -384.885055 | -384.926937 | 30.347 | -1,682.830418 | -1,693.629848 | -1,703.706388 | -1,562.937294 |
gdb_86330 | CN1CC(O)C1C(C)=O | 2.11525 | 1.5201 | 1.04641 | 2.4963 | 76.55 | -0.2229 | -0.013 | 0.2099 | 1,216.9817 | 0.168228 | -440.274351 | -440.26443 | -440.263486 | -440.309596 | 35.775 | -1,868.531667 | -1,880.08097 | -1,891.342874 | -1,734.143712 |
gdb_29092 | CC1=COC(=O)C(=N)O1 | 3.1471 | 1.48475 | 1.01518 | 3.9914 | 67.88 | -0.2427 | -0.0645 | 0.1782 | 1,097.9235 | 0.100668 | -473.864131 | -473.856354 | -473.85541 | -473.896749 | 28.545 | -1,475.466932 | -1,483.02967 | -1,490.733598 | -1,379.287372 |
gdb_64274 | CC1(C)CN2CC2CO1 | 2.81209 | 1.44725 | 1.30522 | 0.4985 | 81.24 | -0.2176 | 0.0819 | 0.2995 | 1,108.756 | 0.194805 | -404.326489 | -404.317844 | -404.316899 | -404.359191 | 34.596 | -2,037.581964 | -2,051.709701 | -2,064.15697 | -1,888.483315 |
gdb_69577 | CC12CC1C1(CC1)C=C2 | 3.42112 | 1.29302 | 1.18072 | 0.2022 | 89.58 | -0.2132 | 0.0227 | 0.2359 | 1,161.5653 | 0.183153 | -349.945848 | -349.937703 | -349.936759 | -349.977954 | 33.32 | -2,084.348955 | -2,097.903149 | -2,109.758049 | -1,942.125922 |
gdb_87087 | CC1(CC1O)C#CC=O | 3.83136 | 0.7112 | 0.66432 | 4.1278 | 84.32 | -0.2584 | -0.0553 | 0.2031 | 1,678.4276 | 0.132553 | -421.788494 | -421.7785 | -421.777555 | -421.824251 | 34.8 | -1,712.941438 | -1,721.779902 | -1,731.26219 | -1,599.239317 |
gdb_94580 | CC(=O)NC1CCC1O | 3.29275 | 0.94482 | 0.82523 | 3.9035 | 77.98 | -0.237 | 0.0386 | 0.2755 | 1,454.528 | 0.169775 | -440.309895 | -440.299904 | -440.29896 | -440.346795 | 35.578 | -1,890.835847 | -1,902.341224 | -1,913.603128 | -1,757.486419 |
gdb_70157 | OC12CC1C=CCOC2 | 2.70254 | 1.55874 | 1.1974 | 0.3708 | 77.99 | -0.2289 | 0.0163 | 0.2452 | 1,076.8318 | 0.16012 | -423.006444 | -422.998429 | -422.997485 | -423.038648 | 31.921 | -1,849.364404 | -1,861.221814 | -1,871.890722 | -1,720.061782 |
gdb_20791 | CCc1c(nno1)C | 3.17139 | 1.82167 | 1.25071 | 4.1537 | 67.56 | -0.255 | -0.0294 | 0.2257 | 979.7595 | 0.129428 | -379.920294 | -379.912121 | -379.911177 | -379.953765 | 28.555 | -1,538.620065 | -1,547.711415 | -1,556.601963 | -1,432.250387 |
gdb_38217 | C1N2CC11OC=NC1C2 | 3.45194 | 1.84792 | 1.51921 | 0.9939 | 70.51 | -0.2434 | 0.006 | 0.2494 | 878.0598 | 0.140317 | -417.959206 | -417.953211 | -417.952267 | -417.989274 | 25.459 | -1,659.189644 | -1,670.53689 | -1,680.019806 | -1,541.557435 |
gdb_83945 | CC1C2CCCC1C2C | 2.09347 | 1.57907 | 1.35006 | 0.0519 | 91.34 | -0.2647 | 0.0803 | 0.345 | 1,173.1344 | 0.231923 | -352.365754 | -352.35695 | -352.356006 | -352.398426 | 35.739 | -2,347.158509 | -2,363.853386 | -2,378.08027 | -2,178.548723 |
gdb_117691 | CCCC(C)(O)CC#C | 4.04081 | 0.74434 | 0.72879 | 1.4861 | 88.36 | -0.2552 | 0.0442 | 0.2994 | 1,688.9452 | 0.201516 | -388.2681 | -388.256711 | -388.255766 | -388.304388 | 42.023 | -2,149.546512 | -2,162.841545 | -2,175.88181 | -1,996.320737 |
gdb_58864 | CC(C)C12CC1CC2O | 2.44079 | 1.38096 | 1.06114 | 1.3656 | 85.59 | -0.2441 | 0.0741 | 0.3182 | 1,252.3955 | 0.204647 | -388.268662 | -388.258874 | -388.25793 | -388.30299 | 37.655 | -2,149.899172 | -2,164.198847 | -2,177.239739 | -1,995.443479 |
gdb_70918 | CC12CC3(O1)C=CCC23 | 3.49953 | 1.56533 | 1.32552 | 1.6234 | 80.99 | -0.2257 | 0.0008 | 0.2264 | 1,017.2037 | 0.159488 | -385.820172 | -385.812785 | -385.811841 | -385.851385 | 30.637 | -1,869.152901 | -1,881.405014 | -1,892.073922 | -1,739.484441 |
gdb_65091 | CC1(CC1)C12CC1OC2 | 3.08544 | 1.28543 | 1.14517 | 1.8595 | 81.76 | -0.2257 | 0.0821 | 0.3077 | 1,168.7768 | 0.181995 | -387.032084 | -387.023519 | -387.022574 | -387.065402 | 33.708 | -2,001.786968 | -2,015.076981 | -2,026.931254 | -1,860.068453 |
gdb_26993 | Cc1cc[nH]c1CC#N | 3.02243 | 1.20084 | 0.88833 | 2.536 | 80 | -0.2104 | 0.0261 | 0.2365 | 1,271.6322 | 0.136753 | -380.930456 | -380.921614 | -380.92067 | -380.965239 | 31.742 | -1,777.824613 | -1,787.385968 | -1,796.868884 | -1,663.407132 |
gdb_86108 | CC1=CC2NC2C(O)C1 | 2.49285 | 1.49853 | 1.04092 | 1.6002 | 80.98 | -0.2234 | 0.0142 | 0.2376 | 1,187.9488 | 0.172319 | -403.141423 | -403.132986 | -403.132042 | -403.174178 | 33.217 | -1,921.794003 | -1,934.275157 | -1,945.537061 | -1,786.099574 |
gdb_41973 | C1CC2OCCN3C1C23 | 2.42114 | 2.08549 | 1.62747 | 1.5173 | 76.49 | -0.2118 | 0.0789 | 0.2907 | 926.1286 | 0.175395 | -403.127208 | -403.120442 | -403.119498 | -403.158017 | 28.434 | -1,912.873963 | -1,926.403684 | -1,937.665588 | -1,775.958402 |
gdb_36873 | C1CC1NC2=NCCO2 | 4.92517 | 0.92431 | 0.81835 | 1.3423 | 77.99 | -0.2144 | 0.0643 | 0.2788 | 1,427.5837 | 0.161118 | -419.210684 | -419.202112 | -419.201168 | -419.245125 | 31.158 | -1,816.651733 | -1,828.158993 | -1,838.827901 | -1,688.392658 |
gdb_107203 | CCC12CC3NC3C1O2 | 3.8655 | 1.22478 | 1.10555 | 3.0516 | 77.89 | -0.2368 | 0.0711 | 0.3079 | 1,174.92 | 0.171641 | -403.114009 | -403.105921 | -403.104976 | -403.146652 | 31.865 | -1,904.591471 | -1,917.291626 | -1,928.552903 | -1,768.826762 |
gdb_92922 | CC1CC=CC(O1)C#N | 2.44145 | 1.44439 | 1.05861 | 3.9711 | 77.72 | -0.2708 | -0.0065 | 0.2643 | 1,168.9697 | 0.148112 | -401.971314 | -401.962903 | -401.961959 | -402.004427 | 31.658 | -1,815.391695 | -1,826.112058 | -1,836.18797 | -1,693.292876 |
gdb_84730 | CC1C=CC=CC=C1C | 2.27125 | 1.5769 | 1.24051 | 0.6226 | 94.61 | -0.2038 | -0.0296 | 0.1742 | 1,143.4318 | 0.18372 | -349.984534 | -349.975845 | -349.974901 | -350.017263 | 34.169 | -2,108.624768 | -2,121.837597 | -2,133.692497 | -1,966.792674 |
gdb_130246 | NC1=NOC(=N1)C1CO1 | 5.96811 | 0.99484 | 0.90441 | 2.0435 | 65.51 | -0.2421 | -0.0266 | 0.2154 | 1,233.219 | 0.101866 | -469.981486 | -469.97392 | -469.972975 | -470.01417 | 27.663 | -1,388.233141 | -1,395.927656 | -1,403.630956 | -1,291.734807 |
gdb_59073 | CC(O)C1C(C#N)N1C | 2.13275 | 1.36949 | 1.05396 | 3.5598 | 76.59 | -0.2489 | 0.0088 | 0.2577 | 1,216.3578 | 0.157116 | -419.185089 | -419.175032 | -419.174087 | -419.220168 | 36.056 | -1,800.59064 | -1,811.166049 | -1,821.83433 | -1,672.731916 |
gdb_52612 | CC#CC(C)(O)C(C)O | 2.58283 | 0.97493 | 0.85491 | 2.441 | 83.89 | -0.2487 | 0.0377 | 0.2863 | 1,495.3838 | 0.177882 | -424.206304 | -424.194704 | -424.19376 | -424.245227 | 41.337 | -1,974.435733 | -1,985.820629 | -1,997.675529 | -1,835.978382 |
gdb_94787 | CC1NCC2(CO2)C1=O | 2.67742 | 1.51716 | 1.16708 | 3.0592 | 72.03 | -0.2227 | -0.0371 | 0.1856 | 1,092.357 | 0.147752 | -439.076498 | -439.068088 | -439.067144 | -439.109762 | 31.519 | -1,744.719749 | -1,755.440112 | -1,765.516024 | -1,622.45966 |
gdb_86316 | CC1CC(C)C1C(C)=O | 1.82251 | 1.63036 | 1.09646 | 2.4048 | 86.13 | -0.2359 | -0.0143 | 0.2216 | 1,261.3331 | 0.204005 | -388.312529 | -388.302268 | -388.301324 | -388.348174 | 38.027 | -2,177.42611 | -2,191.428973 | -2,204.469865 | -2,023.796846 |
gdb_123693 | C1C2OC2C2=NNN=C12 | 4.10586 | 1.62003 | 1.26155 | 1.7538 | 66.18 | -0.2544 | -0.0125 | 0.2419 | 923.9795 | 0.104827 | -432.846805 | -432.840767 | -432.839823 | -432.877158 | 24.044 | -1,440.395454 | -1,449.04943 | -1,456.753358 | -1,342.69042 |
gdb_42983 | O=C1C2NC2CC11CC1 | 2.75517 | 1.69322 | 1.27285 | 3.3316 | 76.17 | -0.231 | -0.0164 | 0.2146 | 1,018.9692 | 0.149269 | -401.942015 | -401.93453 | -401.933585 | -401.974025 | 29.652 | -1,797.006308 | -1,808.307746 | -1,818.38303 | -1,674.215347 |
gdb_86167 | CC1CC(O)C(=C1)C#N | 2.76675 | 1.19698 | 0.89886 | 3.9557 | 81.57 | -0.2674 | -0.0452 | 0.2222 | 1,294.7956 | 0.147753 | -401.98292 | -401.974009 | -401.973065 | -402.016734 | 32.942 | -1,822.674564 | -1,833.081173 | -1,843.157085 | -1,701.015629 |
gdb_67864 | CC12C=CCN1CC2=O | 2.60369 | 1.64989 | 1.39977 | 2.4946 | 77.63 | -0.2298 | -0.0261 | 0.2037 | 1,004.2989 | 0.147446 | -401.95417 | -401.946197 | -401.945252 | -401.986548 | 30.726 | -1,804.63368 | -1,815.628893 | -1,825.704178 | -1,682.073643 |
gdb_39792 | C1CC11C2OC1C21CO1 | 3.50524 | 1.43084 | 1.17165 | 3.3227 | 73.19 | -0.2412 | 0.0678 | 0.309 | 1,057.1419 | 0.134648 | -421.69327 | -421.685942 | -421.684998 | -421.724836 | 29.31 | -1,653.187521 | -1,663.698924 | -1,673.18184 | -1,536.85551 |
gdb_124457 | CC(C)(C)n1cncn1 | 3.13149 | 1.2935 | 1.14857 | 3.403 | 79.65 | -0.258 | 0.0145 | 0.2725 | 1,159.7387 | 0.171726 | -399.368329 | -399.359461 | -399.358517 | -399.401764 | 33.693 | -1,903.30445 | -1,915.514521 | -1,926.776425 | -1,767.676538 |
gdb_42782 | O=C1C2CC3OCC13O2 | 2.56 | 1.97931 | 1.61132 | 2.2714 | 65 | -0.2556 | -0.0269 | 0.2287 | 868.7819 | 0.112766 | -457.67423 | -457.667564 | -457.66662 | -457.705172 | 26.432 | -1,504.906517 | -1,514.055598 | -1,522.352522 | -1,401.297878 |
gdb_123279 | C#CC#Cc1cnoc1 | 9.62969 | 0.66311 | 0.62039 | 2.1441 | 89.76 | -0.2393 | -0.0517 | 0.1876 | 1,639.6953 | 0.076981 | -398.289339 | -398.281767 | -398.280823 | -398.322001 | 27.551 | -1,388.474104 | -1,394.389631 | -1,400.907567 | -1,306.205164 |
gdb_30025 | CC1C=CC2=CC=CN12 | 3.16322 | 1.69746 | 1.17782 | 1.8878 | 86.96 | -0.1839 | -0.0091 | 0.1747 | 1,044.6639 | 0.150426 | -364.865291 | -364.858017 | -364.857073 | -364.896807 | 29.242 | -1,885.537161 | -1,896.97163 | -1,907.047542 | -1,762.692234 |
gdb_19956 | O=C1COC1C1CO1 | 3.87828 | 1.74052 | 1.46402 | 2.0792 | 58 | -0.26 | -0.0348 | 0.2252 | 855.6527 | 0.105793 | -419.639074 | -419.631978 | -419.631034 | -419.670991 | 25.321 | -1,386.693861 | -1,394.683933 | -1,402.388489 | -1,292.824162 |
gdb_89546 | CC1CC2(C1)CC(=N)O2 | 5.50551 | 0.8773 | 0.86901 | 3.1239 | 81.7 | -0.2555 | 0.0318 | 0.2873 | 1,413.348 | 0.170818 | -403.151138 | -403.142629 | -403.141685 | -403.184429 | 32.967 | -1,927.890253 | -1,940.326226 | -1,951.588131 | -1,792.532169 |
gdb_111923 | CCC1N=C(N)OC1C | 2.1354 | 1.42204 | 0.94005 | 1.6302 | 80.31 | -0.2187 | 0.0577 | 0.2763 | 1,314.9054 | 0.183294 | -420.44653 | -420.437008 | -420.436064 | -420.480908 | 35.863 | -1,964.3046 | -1,976.992832 | -1,988.847732 | -1,822.635031 |
gdb_99785 | COC(C(C)O)C1CC1 | 2.14374 | 1.30898 | 0.99227 | 2.3492 | 81.8 | -0.2449 | 0.0723 | 0.3172 | 1,330.3577 | 0.203664 | -425.401088 | -425.390459 | -425.389515 | -425.437206 | 38.899 | -2,096.321826 | -2,110.093139 | -2,123.134031 | -1,942.733351 |
gdb_56655 | CC1OC1(C)C(O)C#C | 3.07859 | 1.15027 | 0.95231 | 1.9272 | 77.5 | -0.263 | 0.0345 | 0.2974 | 1,281.5135 | 0.155183 | -422.975927 | -422.965796 | -422.964852 | -423.010683 | 37.472 | -1,830.214712 | -1,840.744313 | -1,851.413221 | -1,702.513493 |
gdb_57482 | CC(C)(O)C1OCC=C1 | 2.90815 | 1.26918 | 1.12406 | 1.0065 | 80.02 | -0.2284 | 0.0163 | 0.2447 | 1,191.2279 | 0.18047 | -424.234497 | -424.224916 | -424.223972 | -424.268508 | 36.405 | -1,992.127094 | -2,004.778931 | -2,016.633831 | -1,850.587419 |
gdb_82686 | NC1C2OC3C2C13C#N | 2.91088 | 1.58707 | 1.24099 | 2.7324 | 70.51 | -0.2447 | 0.008 | 0.2527 | 988.3155 | 0.113887 | -416.746901 | -416.739698 | -416.738754 | -416.778475 | 28.167 | -1,526.308966 | -1,535.121075 | -1,543.417999 | -1,422.992747 |
gdb_42506 | C(COC(=O)C#N)C#N | 6.25342 | 0.63284 | 0.57883 | 1.2971 | 65.55 | -0.3334 | -0.0856 | 0.2478 | 1,728.3272 | 0.0878 | -452.78524 | -452.776194 | -452.77525 | -452.821052 | 29.591 | -1,414.033801 | -1,419.911677 | -1,427.022609 | -1,326.491903 |
gdb_36943 | C1CCC(C1)OC2CC2 | 3.97322 | 0.89636 | 0.85641 | 0.954 | 86.17 | -0.2395 | 0.0842 | 0.3237 | 1,487.3497 | 0.206776 | -388.284569 | -388.275496 | -388.274552 | -388.320188 | 34.231 | -2,159.880958 | -2,174.629302 | -2,187.670194 | -2,006.235379 |
gdb_33590 | C#CC12C3C4CC1C4N23 | 3.97525 | 1.51463 | 1.37218 | 2.112 | 79.05 | -0.2299 | 0.0203 | 0.2502 | 953.9816 | 0.12522 | -363.49222 | -363.48566 | -363.484716 | -363.522944 | 27.201 | -1,651.77437 | -1,661.879775 | -1,670.769695 | -1,541.803418 |
gdb_55762 | CC(=O)NC12CC1CC2 | 4.00927 | 0.97983 | 0.92671 | 3.4756 | 80.98 | -0.2333 | 0.0326 | 0.2659 | 1,358.5494 | 0.170366 | -403.156152 | -403.14689 | -403.145946 | -403.191574 | 33.968 | -1,931.036583 | -1,943.000042 | -1,954.261946 | -1,797.015721 |
gdb_126037 | CC1COC2=NOC=C12 | 3.10942 | 1.58726 | 1.10444 | 4.9759 | 69.95 | -0.2463 | -0.0061 | 0.2402 | 1,057.7702 | 0.126104 | -437.874593 | -437.867328 | -437.866384 | -437.906708 | 27.49 | -1,618.365164 | -1,628.02692 | -1,636.91684 | -1,508.755029 |
gdb_61046 | OC(C=O)C1COC1=O | 2.987 | 1.17841 | 0.88252 | 2.0033 | 61.69 | -0.2819 | -0.0527 | 0.2292 | 1,224.0233 | 0.111095 | -494.925107 | -494.916699 | -494.915755 | -494.959054 | 29.62 | -1,525.658239 | -1,533.713572 | -1,542.010496 | -1,423.679242 |
gdb_60867 | CC(C=O)C1(CC1)C#C | 2.04525 | 1.27993 | 1.13967 | 2.5382 | 82.12 | -0.2383 | -0.0208 | 0.2174 | 1,220.2478 | 0.155558 | -385.855446 | -385.845462 | -385.844517 | -385.890865 | 36.295 | -1,891.287653 | -1,901.910126 | -1,912.578406 | -1,764.258496 |
gdb_131244 | c1c(nc2n1nc[nH]2)O | 5.48982 | 1.34543 | 1.0806 | 3.8038 | 66.14 | -0.1942 | 0.0071 | 0.2012 | 1,006.8363 | 0.092773 | -448.951449 | -448.944902 | -448.943957 | -448.982131 | 25.726 | -1,357.456334 | -1,364.901728 | -1,372.012033 | -1,266.335125 |
gdb_15649 | OCC1N=CNC1=N | 3.43585 | 1.82679 | 1.26302 | 5.0416 | 63.83 | -0.2382 | -0.0139 | 0.2243 | 918.8764 | 0.120703 | -395.99678 | -395.989376 | -395.988432 | -396.028728 | 27.183 | -1,438.011547 | -1,446.696272 | -1,454.993823 | -1,337.063547 |
gdb_99286 | CCC(=O)CCC1CO1 | 5.54544 | 0.59573 | 0.56146 | 1.491 | 80.06 | -0.2444 | -0.0092 | 0.2352 | 2,000.931 | 0.179493 | -424.231221 | -424.220737 | -424.219793 | -424.2692 | 36.165 | -1,990.071375 | -2,002.156571 | -2,014.011471 | -1,851.021656 |
gdb_25771 | Cc1c[nH]c(n1)C(=O)C | 3.90686 | 1.09792 | 0.86621 | 2.3123 | 80.54 | -0.2301 | -0.0472 | 0.1829 | 1,316.2275 | 0.135812 | -418.088442 | -418.079445 | -418.078501 | -418.123082 | 31.778 | -1,740.286397 | -1,749.749861 | -1,759.232777 | -1,625.523159 |
gdb_39302 | C1CC2OCC3OC2C13 | 2.61739 | 2.05245 | 1.78591 | 2.3218 | 72.52 | -0.2313 | 0.0708 | 0.3021 | 875.6968 | 0.163325 | -423.014714 | -423.008347 | -423.007403 | -423.045216 | 26.94 | -1,854.553904 | -1,867.445449 | -1,878.114357 | -1,724.183261 |
gdb_69779 | CC12CC3(C)OC3C1N2 | 3.25186 | 1.43392 | 1.1794 | 2.688 | 77.65 | -0.2333 | 0.0676 | 0.3009 | 1,113.7655 | 0.171076 | -403.129867 | -403.121625 | -403.120681 | -403.162025 | 32.875 | -1,914.542509 | -1,927.146027 | -1,938.407931 | -1,778.473458 |
gdb_38602 | C1C2CC3C4CC3C4C12 | 3.44858 | 1.65782 | 1.41368 | 0.2345 | 85.29 | -0.2545 | 0.092 | 0.3466 | 993.7245 | 0.18702 | -349.909084 | -349.902618 | -349.901673 | -349.939478 | 28.465 | -2,061.279214 | -2,075.886996 | -2,087.741268 | -1,917.981886 |
gdb_94266 | OC1CCC1(C=O)C=O | 2.20028 | 1.45179 | 1.2873 | 1.7337 | 69.6 | -0.2603 | -0.0582 | 0.2022 | 1,071.1403 | 0.133494 | -458.964849 | -458.955831 | -458.954887 | -458.999358 | 32.284 | -1,686.929935 | -1,696.38022 | -1,705.863136 | -1,572.188659 |
gdb_37083 | C1C2C1C1(CC1)C21CC1 | 2.11122 | 1.97391 | 1.30275 | 0.3235 | 86.87 | -0.241 | 0.09 | 0.331 | 1,069.7552 | 0.18286 | -349.892925 | -349.884985 | -349.884041 | -349.924955 | 32.691 | -2,051.139296 | -2,064.82213 | -2,076.67703 | -1,908.868573 |
gdb_43120 | O=C1C2NC3COC2C13 | 3.84067 | 1.56254 | 1.499 | 2.8742 | 67.29 | -0.2202 | -0.0194 | 0.2008 | 897.6531 | 0.127582 | -437.862317 | -437.856119 | -437.855175 | -437.892767 | 25.486 | -1,610.661863 | -1,620.993171 | -1,629.883091 | -1,500.006926 |
gdb_41792 | C1CC2CC1CN=CO2 | 2.28721 | 2.02121 | 1.50276 | 2.3804 | 78.24 | -0.2352 | 0.0326 | 0.2679 | 969.6168 | 0.175049 | -403.173885 | -403.16654 | -403.165596 | -403.206032 | 29.207 | -1,942.1642 | -1,955.330594 | -1,966.592498 | -1,806.088246 |
gdb_6780 | CC(=O)CCCOC | 7.40837 | 0.67265 | 0.62866 | 3.5344 | 73.42 | -0.2446 | -0.0094 | 0.2352 | 1,784.954 | 0.173409 | -386.155353 | -386.144985 | -386.14404 | -386.192475 | 34.508 | -1,846.311573 | -1,857.58038 | -1,868.842284 | -1,715.851197 |
gdb_71592 | CC12CC3C1CCC23C | 2.01458 | 1.91561 | 1.6357 | 0.2136 | 89.27 | -0.2677 | 0.0855 | 0.3533 | 1,040.5292 | 0.206864 | -351.139872 | -351.13148 | -351.130536 | -351.172033 | 34.244 | -2,205.758141 | -2,220.934446 | -2,233.975338 | -2,050.19866 |
gdb_121787 | C(CO)NC(C#N)C#N | 2.37381 | 0.93341 | 0.76388 | 5.5165 | 70.76 | -0.2723 | -0.0165 | 0.2558 | 1,479.1606 | 0.12351 | -434.058403 | -434.048647 | -434.047703 | -434.094144 | 33.319 | -1,572.832483 | -1,580.930487 | -1,589.820407 | -1,465.137506 |
gdb_48972 | O=CC12OC3COC1C23 | 4.03923 | 1.40636 | 1.24898 | 3.2318 | 66.81 | -0.2297 | -0.0372 | 0.1924 | 982.5856 | 0.112241 | -457.718184 | -457.711246 | -457.710302 | -457.74972 | 26.495 | -1,532.488047 | -1,541.466446 | -1,549.76337 | -1,429.252149 |
gdb_3302 | N#CC1CC2CC12 | 5.79725 | 2.15287 | 1.90379 | 4.267 | 60.9 | -0.2823 | 0.0287 | 0.311 | 687.5431 | 0.115116 | -287.425634 | -287.419648 | -287.418704 | -287.455431 | 22.59 | -1,417.687158 | -1,426.374393 | -1,434.079576 | -1,325.388742 |
gdb_36717 | C#CCCC1OCC=C1 | 5.0804 | 0.74749 | 0.70176 | 1.9857 | 84.2 | -0.2352 | 0.0117 | 0.2469 | 1,611.9372 | 0.15805 | -385.860353 | -385.851286 | -385.850341 | -385.895058 | 33.257 | -1,894.36684 | -1,905.564738 | -1,916.233018 | -1,766.889641 |
gdb_104346 | COC1(C)CCC=CC1 | 2.29893 | 1.41591 | 1.30882 | 0.9342 | 86.55 | -0.2341 | 0.0333 | 0.2674 | 1,169.8025 | 0.205533 | -388.304215 | -388.294736 | -388.293792 | -388.338145 | 36.623 | -2,172.209 | -2,186.702575 | -2,199.743467 | -2,017.503558 |
gdb_102878 | CN=C(CO)NCC#N | 2.46634 | 0.91078 | 0.68267 | 3.8667 | 77.21 | -0.2349 | 0.0176 | 0.2525 | 1,598.5097 | 0.145976 | -435.268452 | -435.257967 | -435.257023 | -435.30573 | 35.716 | -1,704.297501 | -1,713.715156 | -1,723.791068 | -1,584.196044 |
gdb_45545 | O=C1O[C-]2CC[NH2+]C2=C1 | 2.88966 | 1.18412 | 0.94474 | 8.6171 | 78.58 | -0.1686 | -0.0128 | 0.1558 | 1,225.2828 | 0.124717 | -437.858166 | -437.849685 | -437.848741 | -437.892685 | 30.245 | -1,608.057073 | -1,616.955779 | -1,625.845699 | -1,499.95547 |
gdb_65755 | CC1(COC1=N)OC=N | 2.62794 | 1.24242 | 1.10786 | 2.6849 | 71.81 | -0.2636 | 0.0029 | 0.2664 | 1,167.8515 | 0.134756 | -455.136083 | -455.127149 | -455.126205 | -455.170072 | 32.208 | -1,633.505701 | -1,643.00807 | -1,652.490986 | -1,518.07793 |
gdb_23454 | CC1C2OCC(=NO)C12 | 2.95551 | 1.25603 | 1.13263 | 0.8654 | 75.74 | -0.2345 | 0.0031 | 0.2376 | 1,145.9541 | 0.146927 | -439.030298 | -439.021713 | -439.020769 | -439.063698 | 32.097 | -1,715.728833 | -1,726.339382 | -1,736.415294 | -1,593.554085 |
gdb_112535 | OCC1NC(C#N)C1O | 2.32143 | 1.23855 | 1.10253 | 3.9674 | 68.15 | -0.2566 | 0.001 | 0.2576 | 1,171.652 | 0.136099 | -455.117102 | -455.108084 | -455.107139 | -455.151647 | 32.704 | -1,621.594953 | -1,631.044611 | -1,640.526899 | -1,506.516077 |
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