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_55896 | CC(=O)CC1CC1C=O | 3.63434 | 0.76037 | 0.67368 | 2.6081 | 78.19 | -0.249 | -0.0213 | 0.2277 | 1,654.3023 | 0.155909 | -423.046985 | -423.037067 | -423.036123 | -423.083492 | 34.695 | -1,874.804247 | -1,885.467507 | -1,896.136415 | -1,748.201796 |
gdb_92025 | CC1OC2CC2C2NC12 | 2.77493 | 1.70983 | 1.2699 | 2.5421 | 78.45 | -0.2331 | 0.0697 | 0.3028 | 1,048.5387 | 0.172769 | -403.113079 | -403.105425 | -403.104481 | -403.144823 | 31.192 | -1,904.007888 | -1,916.980382 | -1,928.242286 | -1,767.679048 |
gdb_9650 | CNC1CC1(O)C#N | 4.53482 | 1.22118 | 1.13891 | 4.377 | 67.22 | -0.2285 | 0.0108 | 0.2393 | 1,080.0237 | 0.129367 | -379.897444 | -379.888859 | -379.887915 | -379.930467 | 31.029 | -1,524.281484 | -1,533.114301 | -1,542.004849 | -1,417.630682 |
gdb_41377 | C1CC23COC12CCO3 | 2.44966 | 1.87333 | 1.79235 | 0.9152 | 73.16 | -0.2453 | 0.0589 | 0.3042 | 915.502 | 0.160896 | -422.988661 | -422.98152 | -422.980576 | -423.019916 | 29.147 | -1,838.205412 | -1,850.611265 | -1,861.280173 | -1,708.307284 |
gdb_130446 | [NH3+]CCC1=C([O-])C=NO1 | 3.1162 | 1.28848 | 0.94478 | 5.9564 | 71.49 | -0.2058 | 0.0053 | 0.211 | 1,201.2307 | 0.137899 | -455.13624 | -455.128248 | -455.127304 | -455.169266 | 30.208 | -1,633.60422 | -1,643.697702 | -1,653.180618 | -1,517.572158 |
gdb_133593 | FC(F)(F)C1OC2CC12 | 3.19785 | 1.31203 | 1.22072 | 2.8374 | 53.72 | -0.2575 | 0.0599 | 0.3174 | 1,005.8506 | 0.097325 | -568.144315 | -568.13695 | -568.136006 | -568.176858 | 27.573 | -1,373.191122 | -1,381.012395 | -1,388.716323 | -1,277.278254 |
gdb_64150 | CC1(O)CCC(C1)C=O | 3.21089 | 1.04107 | 0.973 | 4.2448 | 79.14 | -0.2385 | -0.0099 | 0.2286 | 1,310.0907 | 0.181367 | -424.257999 | -424.248546 | -424.247602 | -424.292496 | 35.723 | -2,006.874811 | -2,019.606969 | -2,031.461869 | -1,865.640105 |
gdb_105434 | COC1(CC=CC1)C#N | 2.44144 | 1.43885 | 1.19727 | 3.2163 | 77.16 | -0.2578 | 0.0108 | 0.2686 | 1,115.0359 | 0.147046 | -401.960811 | -401.952015 | -401.95107 | -401.994524 | 32.382 | -1,808.800968 | -1,819.27974 | -1,829.355025 | -1,687.078654 |
gdb_23487 | ON=C1CN2C3CC1C23 | 4.03062 | 1.31943 | 1.17006 | 1.1279 | 74.96 | -0.2402 | 0.009 | 0.2492 | 1,055.1142 | 0.137645 | -417.925757 | -417.918728 | -417.917784 | -417.957115 | 28.378 | -1,638.200096 | -1,648.898497 | -1,658.381413 | -1,521.377373 |
gdb_13003 | CC1=CCC2CC12O | 2.70953 | 2.41709 | 1.55141 | 1.3088 | 73.21 | -0.2199 | 0.028 | 0.2479 | 876.6325 | 0.153605 | -347.805852 | -347.798146 | -347.797202 | -347.837205 | 30.206 | -1,764.015023 | -1,775.17778 | -1,785.25432 | -1,643.561533 |
gdb_119413 | CC12CC1(CCO)OC2 | 3.23131 | 0.93347 | 0.8432 | 1.145 | 79.63 | -0.2266 | 0.0787 | 0.3053 | 1,457.4821 | 0.180669 | -424.184317 | -424.174545 | -424.173601 | -424.219314 | 35.912 | -1,960.638693 | -1,973.170675 | -1,985.025575 | -1,819.717742 |
gdb_104480 | CCC1(C=O)C2CN1C2 | 2.22403 | 1.70485 | 1.19007 | 2.0441 | 79.25 | -0.2396 | -0.0312 | 0.2084 | 1,110.7804 | 0.170243 | -403.068415 | -403.059734 | -403.05879 | -403.102183 | 32.722 | -1,875.980826 | -1,888.308868 | -1,899.570772 | -1,740.922064 |
gdb_99188 | C1CN(C1)CC(=O)CO | 3.64017 | 0.82815 | 0.76314 | 3.8283 | 76.79 | -0.2328 | -0.025 | 0.2078 | 1,542.7597 | 0.169645 | -440.267882 | -440.258451 | -440.257506 | -440.303293 | 33.918 | -1,864.472311 | -1,876.329094 | -1,887.59037 | -1,730.188523 |
gdb_56004 | CC(=O)CC1OCC=C1 | 3.65844 | 1.00485 | 0.8833 | 3.5673 | 78.38 | -0.2334 | -0.009 | 0.2244 | 1,347.1105 | 0.157807 | -423.050296 | -423.041178 | -423.040234 | -423.085376 | 32.725 | -1,876.881929 | -1,888.047197 | -1,898.716105 | -1,749.384023 |
gdb_107038 | CCC12NC1C(O)C=C2 | 3.89248 | 1.12161 | 0.99895 | 2.857 | 79.64 | -0.2323 | 0.0044 | 0.2367 | 1,253.4109 | 0.171641 | -403.130995 | -403.122403 | -403.121458 | -403.164131 | 33.451 | -1,915.250339 | -1,927.634229 | -1,938.895506 | -1,779.794992 |
gdb_57497 | CC(C)(C)CC#CC#N | 4.05431 | 0.67103 | 0.66253 | 5.3834 | 93.71 | -0.2816 | -0.0374 | 0.2442 | 1,761.1635 | 0.168288 | -366.020049 | -366.009642 | -366.008697 | -366.055521 | 38.024 | -1,982.306579 | -1,993.552167 | -2,004.813444 | -1,848.573116 |
gdb_130721 | c1n[nH]c(=O)n1C2CC2 | 3.22498 | 1.35827 | 1.03515 | 2.8012 | 70.54 | -0.2194 | 0.012 | 0.2315 | 1,126.8306 | 0.126289 | -434.088365 | -434.080624 | -434.07968 | -434.12172 | 28.689 | -1,591.633908 | -1,600.996342 | -1,609.886262 | -1,482.441694 |
gdb_15613 | CN=C1OCOC1=N | 3.60284 | 1.87392 | 1.25224 | 3.5748 | 64.14 | -0.2656 | -0.0378 | 0.2277 | 925.5337 | 0.107269 | -415.87167 | -415.864011 | -415.863067 | -415.904705 | 26.023 | -1,371.774835 | -1,379.410992 | -1,387.115547 | -1,278.246501 |
gdb_64475 | CC1(CCCCCC1)C | 2.24232 | 1.3571 | 1.09973 | 0.1127 | 94.66 | -0.2892 | 0.0694 | 0.3586 | 1,309.8886 | 0.254168 | -353.582704 | -353.572978 | -353.572034 | -353.616245 | 39.31 | -2,482.953967 | -2,500.847386 | -2,516.260262 | -2,301.518524 |
gdb_86524 | OC1CN(C1)C(=N)C#N | 3.48066 | 1.01355 | 0.83625 | 3.8578 | 74.39 | -0.2426 | -0.0423 | 0.2003 | 1,323.5857 | 0.124171 | -434.053926 | -434.045006 | -434.044062 | -434.088523 | 31.444 | -1,570.023125 | -1,578.645727 | -1,587.535647 | -1,461.610278 |
gdb_20967 | CN(C)c1cnn[nH]1 | 4.71438 | 1.60883 | 1.22709 | 5.9136 | 67.9 | -0.2059 | 0.0188 | 0.2247 | 958.9268 | 0.131681 | -376.085535 | -376.077654 | -376.07671 | -376.11811 | 28.092 | -1,481.43517 | -1,490.709125 | -1,499.599673 | -1,374.143054 |
gdb_49109 | O=CC1=C2CC3C2N3C1 | 3.73553 | 1.45696 | 1.21994 | 3.4297 | 79.26 | -0.2323 | -0.0937 | 0.1386 | 1,002.5602 | 0.124242 | -400.633851 | -400.626886 | -400.625942 | -400.665266 | 27.358 | -1,603.973245 | -1,613.823881 | -1,622.713801 | -1,494.179878 |
gdb_98353 | CCC(=O)C(C)OC=N | 2.50552 | 0.96902 | 0.73554 | 2.1182 | 78.76 | -0.2504 | -0.0222 | 0.2282 | 1,564.872 | 0.167106 | -440.30793 | -440.297109 | -440.296164 | -440.345679 | 37.132 | -1,889.602791 | -1,900.587337 | -1,911.848613 | -1,756.786119 |
gdb_115743 | OCC1OCC1C1CO1 | 2.92964 | 1.15476 | 0.96213 | 3.7891 | 70.9 | -0.2465 | 0.0633 | 0.3099 | 1,256.0731 | 0.158988 | -460.106768 | -460.097958 | -460.097014 | -460.141066 | 32.018 | -1,775.642765 | -1,787.000677 | -1,797.669585 | -1,647.398123 |
gdb_32065 | c1cnc([nH]c1=O)CO | 3.82747 | 1.15626 | 0.89294 | 0.6467 | 71.12 | -0.2523 | -0.0546 | 0.1977 | 1,214.5441 | 0.114533 | -454.014497 | -454.0068 | -454.005855 | -454.047271 | 28.443 | -1,557.552012 | -1,566.053504 | -1,574.3498 | -1,454.732779 |
gdb_7102 | COCC(=O)CC#N | 8.29654 | 0.84739 | 0.78534 | 6.4782 | 63.71 | -0.2737 | -0.0371 | 0.2366 | 1,386.9658 | 0.115613 | -399.807207 | -399.798105 | -399.797161 | -399.842502 | 29.867 | -1,479.927893 | -1,487.547735 | -1,495.845287 | -1,381.440356 |
gdb_110872 | CC1CC2C(CO)C2C1 | 2.55724 | 1.14382 | 1.02331 | 1.9766 | 84.54 | -0.2523 | 0.0708 | 0.3231 | 1,318.8122 | 0.20715 | -388.287054 | -388.277866 | -388.276921 | -388.321276 | 35.555 | -2,161.440318 | -2,176.116498 | -2,189.156763 | -2,006.918109 |
gdb_12938 | CC1C2CC(=O)C12C | 2.57523 | 2.0759 | 1.65231 | 3.1616 | 72.79 | -0.2346 | -0.0056 | 0.229 | 899.6913 | 0.152624 | -347.806752 | -347.798561 | -347.797617 | -347.839062 | 30.572 | -1,764.579781 | -1,775.438197 | -1,785.514736 | -1,644.726817 |
gdb_9793 | CC1(CO1)C(O)C#C | 3.16779 | 1.78419 | 1.35069 | 1.7548 | 65.79 | -0.2673 | 0.0324 | 0.2997 | 932.2422 | 0.12756 | -383.680973 | -383.672497 | -383.671553 | -383.713621 | 31.598 | -1,549.319093 | -1,558.220936 | -1,567.111484 | -1,442.793166 |
gdb_9862 | CC1(CN1)C#CC#C | 5.85057 | 0.93322 | 0.8589 | 2.2578 | 85.31 | -0.2354 | -0.0153 | 0.2202 | 1,318.404 | 0.116957 | -325.446195 | -325.437835 | -325.43689 | -325.479012 | 30.732 | -1,526.74132 | -1,534.828028 | -1,543.124952 | -1,427.210862 |
gdb_132555 | Cc1cnc(nc1F)F | 3.20304 | 1.37571 | 0.96813 | 3.5414 | 62.62 | -0.2755 | -0.0483 | 0.2272 | 1,092.53 | 0.088866 | -502.069663 | -502.062371 | -502.061427 | -502.101878 | 26.462 | -1,399.049513 | -1,406.028041 | -1,413.138973 | -1,309.424913 |
gdb_117356 | CCCC(=N)OC1CC1 | 3.6479 | 0.76803 | 0.67605 | 2.1545 | 84.58 | -0.2595 | 0.0328 | 0.2923 | 1,756.4812 | 0.192947 | -404.346537 | -404.336372 | -404.335428 | -404.382955 | 36.665 | -2,050.162264 | -2,063.336188 | -2,075.784084 | -1,903.395439 |
gdb_72578 | CC12CC(=O)C1(O)CO2 | 2.33637 | 1.60984 | 1.41875 | 1.1353 | 68.92 | -0.2501 | -0.0368 | 0.2133 | 1,006.4485 | 0.133293 | -458.949237 | -458.940554 | -458.93961 | -458.982431 | 32.434 | -1,677.133264 | -1,686.793765 | -1,696.276681 | -1,561.566814 |
gdb_54623 | C1C(=CC(=O)N1)C(=O)N | 4.10321 | 1.04345 | 0.8368 | 6.2918 | 70.38 | -0.2523 | -0.0641 | 0.1883 | 1,277.0443 | 0.113379 | -454.024903 | -454.01639 | -454.015446 | -454.058738 | 30.625 | -1,564.08187 | -1,572.071315 | -1,580.368239 | -1,461.928425 |
gdb_21558 | NC1=CC(=N)ON=C1 | 4.00449 | 1.90143 | 1.29037 | 5.2427 | 67.27 | -0.2171 | -0.058 | 0.1592 | 872.3849 | 0.096585 | -394.764553 | -394.757763 | -394.756819 | -394.795364 | 26.025 | -1,292.629634 | -1,299.922544 | -1,307.034104 | -1,204.339118 |
gdb_115730 | COC1CCC1C1CC1 | 2.47537 | 1.19705 | 0.88112 | 1.0393 | 86.76 | -0.2422 | 0.0805 | 0.3226 | 1,408.4368 | 0.205309 | -388.255182 | -388.245546 | -388.244602 | -388.290385 | 35.723 | -2,141.440351 | -2,155.835407 | -2,168.876299 | -1,987.533729 |
gdb_29115 | OC1=COC(=N)C(=N)N1 | 3.12422 | 1.46981 | 0.99956 | 4.6271 | 69.63 | -0.202 | -0.033 | 0.169 | 1,089.4212 | 0.101922 | -470.020881 | -470.012968 | -470.012024 | -470.053446 | 29.844 | -1,412.953858 | -1,420.430627 | -1,428.134555 | -1,316.38085 |
gdb_28341 | Cc1ccc(c(=O)o1)N | 3.2291 | 1.39688 | 0.98182 | 3.6924 | 80.17 | -0.1955 | -0.035 | 0.1605 | 1,162.0434 | 0.124843 | -437.960474 | -437.952318 | -437.951374 | -437.992913 | 31.212 | -1,672.256264 | -1,681.35891 | -1,690.24883 | -1,562.849443 |
gdb_39278 | C1OC2CC11NC1CC2 | 2.38309 | 2.15905 | 1.52166 | 2.1168 | 77.07 | -0.2389 | 0.078 | 0.3169 | 937.4906 | 0.17535 | -403.116509 | -403.109803 | -403.108859 | -403.147092 | 28.922 | -1,906.160244 | -1,919.727616 | -1,930.98952 | -1,769.102866 |
gdb_81580 | [NH3+]C1C2OC1C2C([O-])=O | 3.68419 | 1.21285 | 1.01768 | 14.3982 | 66.9 | -0.1699 | -0.0241 | 0.1457 | 1,133.4241 | 0.123955 | -474.903473 | -474.895764 | -474.89482 | -474.936313 | 29.347 | -1,499.811771 | -1,509.194286 | -1,518.084206 | -1,390.400557 |
gdb_110346 | OCC1C2C(O)C(=O)N12 | 2.30273 | 1.45356 | 1.32539 | 3.1058 | 64.41 | -0.2488 | -0.0274 | 0.2214 | 1,040.5702 | 0.123098 | -474.980702 | -474.972057 | -474.971113 | -475.014447 | 31.389 | -1,548.273663 | -1,557.06883 | -1,565.95875 | -1,439.430345 |
gdb_130498 | c1ccc2c(c1)cno2 | 4.01492 | 1.6547 | 1.17177 | 3.0229 | 76.56 | -0.2479 | -0.0447 | 0.2032 | 960.8868 | 0.105075 | -399.603982 | -399.598143 | -399.597199 | -399.634071 | 23.84 | -1,585.572798 | -1,594.352904 | -1,602.056832 | -1,488.318316 |
gdb_97497 | CCC#CC(=O)C(=N)N | 3.5294 | 0.77033 | 0.63857 | 1.3473 | 83.26 | -0.245 | -0.0692 | 0.1759 | 1,729.3693 | 0.134142 | -418.00816 | -417.997953 | -417.997008 | -418.045214 | 35.411 | -1,689.90872 | -1,698.612897 | -1,708.095186 | -1,576.660288 |
gdb_50290 | O=CC1CC2OC1C2=O | 2.93095 | 1.34178 | 1.15074 | 2.3077 | 65.66 | -0.2628 | -0.0415 | 0.2214 | 1,059.7653 | 0.112006 | -457.751211 | -457.743763 | -457.742819 | -457.783829 | 27.534 | -1,553.212787 | -1,561.871156 | -1,570.16808 | -1,450.655853 |
gdb_61075 | CN(C=O)C1CCOC1 | 2.87182 | 1.1402 | 1.00851 | 4.602 | 75.88 | -0.2351 | 0.0267 | 0.2618 | 1,264.2102 | 0.171866 | -440.306738 | -440.297569 | -440.296625 | -440.342 | 32.647 | -1,888.854801 | -1,900.875991 | -1,912.137895 | -1,754.477513 |
gdb_76457 | OC1C(O)C1(C=O)C#C | 2.44435 | 1.33464 | 1.24917 | 2.0406 | 71.02 | -0.2494 | -0.0518 | 0.1976 | 1,072.2563 | 0.108875 | -457.715007 | -457.706092 | -457.705148 | -457.748097 | 33.498 | -1,530.494451 | -1,538.232264 | -1,546.529188 | -1,428.233702 |
gdb_389 | OCC(O)C=O | 8.22625 | 2.23737 | 1.90488 | 1.2875 | 43.58 | -0.2662 | -0.0476 | 0.2186 | 618.5337 | 0.094809 | -343.5036 | -343.497024 | -343.49608 | -343.533909 | 22.686 | -1,109.378809 | -1,115.916825 | -1,122.436643 | -1,032.754312 |
gdb_9730 | CC1(OCCO1)C#N | 2.90699 | 2.07802 | 1.72681 | 3.4347 | 60.76 | -0.2894 | 0.0227 | 0.312 | 823.8258 | 0.118345 | -399.812838 | -399.805021 | -399.804076 | -399.845644 | 27.513 | -1,483.461396 | -1,491.887587 | -1,500.184511 | -1,383.411989 |
gdb_53370 | CC#CC1OCC(=O)O1 | 3.43851 | 0.92881 | 0.85397 | 3.5822 | 69.89 | -0.2738 | 0.001 | 0.2747 | 1,385.7062 | 0.111211 | -457.769936 | -457.761173 | -457.760229 | -457.805636 | 29.86 | -1,564.962893 | -1,572.796088 | -1,581.093012 | -1,464.339942 |
gdb_33166 | CCCn1ccnc1O | 3.29927 | 1.05385 | 0.85532 | 2.6216 | 77.29 | -0.1994 | 0.051 | 0.2504 | 1,381.5427 | 0.160398 | -419.2558 | -419.246756 | -419.245812 | -419.290565 | 33.056 | -1,844.962429 | -1,856.173505 | -1,866.842413 | -1,716.906667 |
gdb_49629 | O=CC1C2CC3C2CN13 | 3.5176 | 1.54958 | 1.33948 | 2.7324 | 74.79 | -0.2388 | -0.0257 | 0.2132 | 977.6756 | 0.149456 | -401.890541 | -401.883708 | -401.882763 | -401.92199 | 27.457 | -1,764.70591 | -1,776.416483 | -1,786.491768 | -1,641.562916 |
gdb_34730 | N#CC1C2CC3C(C2)N13 | 3.60095 | 1.4848 | 1.45159 | 4.7981 | 74.37 | -0.2615 | 0.0254 | 0.2869 | 948.6582 | 0.139982 | -380.881516 | -380.875045 | -380.874101 | -380.912304 | 26.443 | -1,747.114323 | -1,758.163501 | -1,767.646417 | -1,630.189943 |
gdb_95345 | CC1CCC2OCC2O1 | 2.95186 | 1.41639 | 1.11156 | 1.7236 | 78.63 | -0.2443 | 0.0853 | 0.3296 | 1,161.8304 | 0.183881 | -424.22139 | -424.213226 | -424.212281 | -424.25402 | 31.948 | -1,983.902334 | -1,997.443351 | -2,009.297623 | -1,841.496069 |
gdb_69924 | CC12OC1C1OC2C=C1 | 3.13463 | 1.78302 | 1.67489 | 0.4549 | 69.88 | -0.2365 | 0.006 | 0.2425 | 886.6504 | 0.136579 | -421.785899 | -421.779075 | -421.77813 | -421.816659 | 28.216 | -1,711.313052 | -1,722.14072 | -1,731.623008 | -1,594.475269 |
gdb_64884 | OC1(CC(C1)C=O)C=O | 3.58088 | 0.94493 | 0.84996 | 0.6355 | 70.74 | -0.2588 | -0.0519 | 0.2069 | 1,334.9811 | 0.132818 | -458.967245 | -458.958231 | -458.957287 | -459.001995 | 32.459 | -1,688.433446 | -1,697.886242 | -1,707.369158 | -1,573.8434 |
gdb_118396 | COCC(CC#C)C=O | 3.21352 | 0.83147 | 0.69345 | 3.782 | 79.29 | -0.2471 | -0.0197 | 0.2274 | 1,622.5076 | 0.154613 | -422.985112 | -422.974376 | -422.973432 | -423.022096 | 36.652 | -1,835.978382 | -1,846.12834 | -1,856.797248 | -1,709.675253 |
gdb_21093 | Cn1nc(nn1)C#N | 7.31066 | 1.39168 | 1.17787 | 5.7717 | 60.15 | -0.3065 | -0.0626 | 0.2439 | 929.218 | 0.073606 | -389.755731 | -389.749027 | -389.748083 | -389.787148 | 22.684 | -1,126.56126 | -1,132.130402 | -1,138.05597 | -1,051.661786 |
gdb_57871 | CC(O)C(=O)C(C)C=O | 2.25467 | 1.20476 | 0.9101 | 2.0301 | 73.34 | -0.262 | -0.0605 | 0.2015 | 1,323.3359 | 0.154952 | -460.19274 | -460.182141 | -460.181197 | -460.229222 | 36.861 | -1,829.590968 | -1,839.826268 | -1,850.495176 | -1,702.716806 |
gdb_453 | C1CNC(=O)N1 | 7.69225 | 3.61351 | 2.57546 | 3.9802 | 46.25 | -0.2457 | 0.0629 | 0.3086 | 491.6466 | 0.100038 | -302.599262 | -302.594109 | -302.593165 | -302.627663 | 18.931 | -1,145.208318 | -1,152.639279 | -1,159.159098 | -1,067.282367 |
gdb_33721 | C#CC12CC(C1)(O2)C#N | 6.2567 | 0.95989 | 0.95903 | 4.6284 | 76.25 | -0.2688 | -0.0233 | 0.2455 | 1,197.8451 | 0.099283 | -399.451797 | -399.44407 | -399.443126 | -399.483977 | 29.447 | -1,490.075341 | -1,497.67071 | -1,505.374638 | -1,394.13298 |
gdb_59251 | CN(C)C1C2OC=NC12 | 2.87504 | 1.48463 | 1.33143 | 1.7551 | 75.17 | -0.2173 | 0.0201 | 0.2374 | 1,052.7651 | 0.159736 | -419.180592 | -419.172257 | -419.171313 | -419.213601 | 31.306 | -1,797.768732 | -1,809.424712 | -1,820.09362 | -1,668.611064 |
gdb_130025 | c1c(nnc(n1)N)CO | 5.05176 | 1.03999 | 0.87077 | 1.2322 | 72.66 | -0.2229 | -0.0559 | 0.167 | 1,259.8317 | 0.113543 | -450.139447 | -450.13114 | -450.130196 | -450.173267 | 30.154 | -1,475.084151 | -1,483.202235 | -1,491.499159 | -1,372.561103 |
gdb_72329 | CC12CC=CC11CC2O1 | 2.54696 | 2.02927 | 1.60528 | 1.7688 | 79.84 | -0.2283 | -0.0018 | 0.2265 | 926.3707 | 0.159678 | -385.809152 | -385.801953 | -385.801009 | -385.840065 | 30.406 | -1,862.237752 | -1,874.607836 | -1,885.276744 | -1,732.381039 |
gdb_29782 | Cn1cc(c(c1N)O)N | 2.50729 | 1.50651 | 0.95626 | 1.8314 | 76.81 | -0.1737 | 0.0483 | 0.2219 | 1,209.4666 | 0.148225 | -435.281091 | -435.271179 | -435.270235 | -435.315978 | 35.69 | -1,712.228588 | -1,722.005805 | -1,732.081717 | -1,590.626756 |
gdb_36784 | N#CCOCC1CCO1 | 2.9869 | 0.98132 | 0.84301 | 2.488 | 71.77 | -0.2498 | 0.0039 | 0.2538 | 1,384.3157 | 0.146919 | -439.055976 | -439.046739 | -439.045795 | -439.092337 | 31.677 | -1,731.842009 | -1,742.043423 | -1,752.119335 | -1,611.525316 |
gdb_34388 | N#CC12COC1CC=C2 | 2.6553 | 1.61859 | 1.29916 | 3.3106 | 74.07 | -0.269 | -0.0118 | 0.2572 | 999.7599 | 0.1259 | -400.753741 | -400.746464 | -400.74552 | -400.785557 | 27.872 | -1,679.205299 | -1,688.860152 | -1,697.750072 | -1,569.663563 |
gdb_86311 | CN1CC(O)C11COC1 | 2.0625 | 1.69657 | 1.14782 | 2.5336 | 75.07 | -0.2229 | 0.0663 | 0.2892 | 1,133.9469 | 0.170088 | -440.227348 | -440.218354 | -440.21741 | -440.261149 | 33.533 | -1,839.036861 | -1,851.167865 | -1,862.429769 | -1,703.742783 |
gdb_97868 | CCC#CCC#CC#N | 5.58683 | 0.47011 | 0.43712 | 5.4023 | 92.32 | -0.2662 | -0.041 | 0.2252 | 2,391.9628 | 0.122514 | -363.577039 | -363.567 | -363.566055 | -363.614297 | 33.821 | -1,704.999056 | -1,712.921357 | -1,721.81065 | -1,599.128248 |
gdb_118855 | COC1CC1(C)CCO | 3.46511 | 0.74395 | 0.74121 | 0.9864 | 82.91 | -0.2345 | 0.0785 | 0.313 | 1,673.0328 | 0.20304 | -425.397172 | -425.386233 | -425.385288 | -425.433319 | 39.496 | -2,093.864501 | -2,107.441286 | -2,120.48155 | -1,940.294224 |
gdb_69192 | OC12CC1C(=O)C2C#C | 2.03892 | 1.71498 | 1.15721 | 3.6818 | 72.68 | -0.239 | -0.0197 | 0.2194 | 1,067.8207 | 0.109912 | -420.572747 | -420.564356 | -420.563412 | -420.605708 | 31.677 | -1,577.900873 | -1,585.968129 | -1,594.265053 | -1,475.815199 |
gdb_125739 | Cc1c(nc(=O)on1)N | 3.14085 | 1.47997 | 1.01235 | 7.9756 | 68.56 | -0.2605 | -0.0742 | 0.1862 | 1,094.0715 | 0.10033 | -470.027671 | -470.019461 | -470.018517 | -470.060571 | 30.028 | -1,417.214644 | -1,424.505043 | -1,432.208971 | -1,320.851852 |
gdb_113673 | CCC1OC1C(=O)NC | 2.60024 | 1.00802 | 0.89497 | 2.5869 | 76.91 | -0.2457 | 0.0198 | 0.2655 | 1,430.1202 | 0.169419 | -440.304675 | -440.294466 | -440.293522 | -440.340735 | 35.784 | -1,887.56025 | -1,898.92883 | -1,910.190734 | -1,753.683715 |
gdb_125118 | CC1=C(O)N=NOC1=O | 2.36385 | 1.92286 | 1.06728 | 4.1294 | 65.32 | -0.2681 | -0.0984 | 0.1697 | 1,021.944 | 0.087423 | -489.876831 | -489.868884 | -489.867939 | -489.90979 | 28.556 | -1,334.832125 | -1,341.399006 | -1,348.509311 | -1,245.24392 |
gdb_86200 | CC1CC(O)C(O)C1C | 2.35402 | 1.36279 | 1.10966 | 2.347 | 80.02 | -0.2498 | 0.0524 | 0.3022 | 1,225.2087 | 0.205904 | -425.442789 | -425.433071 | -425.432127 | -425.476806 | 37.829 | -2,122.489579 | -2,136.832552 | -2,149.873444 | -1,967.582707 |
gdb_131050 | c1cn[nH]c1CNC=O | 3.77153 | 1.15263 | 0.94273 | 4.9893 | 71.2 | -0.2376 | 0.0057 | 0.2434 | 1,200.9322 | 0.127361 | -434.114925 | -434.107016 | -434.106072 | -434.147991 | 28.753 | -1,608.300547 | -1,617.55756 | -1,626.44748 | -1,498.926983 |
gdb_67136 | CC12C3CN1C(=N)C23O | 2.16525 | 1.86366 | 1.53481 | 2.1952 | 74.56 | -0.2343 | 0.0182 | 0.2525 | 969.982 | 0.135614 | -417.937004 | -417.928903 | -417.927959 | -417.96933 | 31.132 | -1,645.257689 | -1,655.283401 | -1,664.766317 | -1,529.042395 |
gdb_30026 | CC1C=CC2=CN=CN12 | 3.2273 | 1.6948 | 1.1841 | 3.9696 | 81.75 | -0.2021 | -0.0204 | 0.1817 | 1,021.7137 | 0.139409 | -380.922079 | -380.915043 | -380.914098 | -380.953457 | 27.755 | -1,772.56797 | -1,783.262606 | -1,792.744895 | -1,656.013821 |
gdb_4841 | Cc1ccc(o1)NC | 4.3199 | 1.49797 | 1.14667 | 1.1899 | 73.94 | -0.172 | 0.042 | 0.214 | 1,055.0073 | 0.142282 | -363.892526 | -363.884222 | -363.883277 | -363.925631 | 29.875 | -1,669.799566 | -1,679.697893 | -1,689.180809 | -1,556.822846 |
gdb_30806 | Cc1nc(c(o1)CO)O | 2.43001 | 1.32687 | 0.90981 | 1.865 | 69.68 | -0.2152 | -0.0008 | 0.2144 | 1,257.7912 | 0.123467 | -475.06006 | -475.051 | -475.050056 | -475.094429 | 32.102 | -1,598.071523 | -1,606.606273 | -1,615.496193 | -1,489.61977 |
gdb_92125 | OC1CC2CC3(CN3)C12 | 2.86062 | 1.52982 | 1.22605 | 2.0671 | 79.2 | -0.2279 | 0.0669 | 0.2948 | 1,080.0911 | 0.171707 | -403.082751 | -403.074659 | -403.073715 | -403.115351 | 32.124 | -1,884.976795 | -1,897.67444 | -1,908.936344 | -1,749.185103 |
gdb_8467 | CC12CC1(C)C(=O)O2 | 2.90856 | 2.11818 | 1.57895 | 4.4224 | 65.19 | -0.2648 | 0.0077 | 0.2725 | 864.3477 | 0.128905 | -383.754261 | -383.746387 | -383.745443 | -383.786183 | 29.058 | -1,595.307973 | -1,604.587576 | -1,613.478124 | -1,488.326474 |
gdb_120270 | CCOC1C2OC2C1O | 3.25526 | 1.1075 | 0.98148 | 2.2053 | 71.77 | -0.2369 | 0.0764 | 0.3133 | 1,276.9342 | 0.157545 | -460.108935 | -460.099964 | -460.09902 | -460.143146 | 33.065 | -1,777.002577 | -1,788.25946 | -1,798.928368 | -1,648.703341 |
gdb_48097 | O=CC(=O)C1CC(=O)N1 | 3.66745 | 1.03824 | 0.89007 | 2.8038 | 63.96 | -0.2583 | -0.1126 | 0.1457 | 1,235.6177 | 0.098765 | -473.85351 | -473.844958 | -473.844014 | -473.888107 | 29.484 | -1,468.802159 | -1,475.878578 | -1,483.582506 | -1,373.86444 |
gdb_40708 | C1OC1C1CC2(CC2)C1 | 5.38189 | 0.80492 | 0.77062 | 1.7487 | 84.18 | -0.2585 | 0.0847 | 0.3432 | 1,534.0168 | 0.182354 | -387.040426 | -387.031834 | -387.03089 | -387.074358 | 32.949 | -2,007.021648 | -2,020.294718 | -2,032.149618 | -1,865.688423 |
gdb_23488 | ON=C1C2C3C1N=CN23 | 3.79912 | 1.50962 | 1.30045 | 1.6104 | 68.96 | -0.2432 | -0.0278 | 0.2154 | 941.7523 | 0.102025 | -432.764303 | -432.757704 | -432.75676 | -432.795285 | 26.038 | -1,388.624706 | -1,396.92665 | -1,404.630578 | -1,291.314376 |
gdb_5593 | COc1cc[nH]c1O | 3.3098 | 1.91377 | 1.27565 | 1.0151 | 63.66 | -0.1754 | 0.0588 | 0.2342 | 926.3273 | 0.11877 | -399.811232 | -399.803246 | -399.802302 | -399.843777 | 29.064 | -1,482.453617 | -1,490.773759 | -1,499.07131 | -1,382.24043 |
gdb_130797 | c1cnnoc(=O)c1=O | 2.66742 | 1.78822 | 1.16632 | 5.2883 | 63.54 | -0.2781 | -0.136 | 0.1421 | 949.9626 | 0.062988 | -488.633435 | -488.62585 | -488.624906 | -488.666233 | 26.55 | -1,182.441564 | -1,187.458499 | -1,193.383439 | -1,106.123292 |
gdb_81454 | CC1C2CC1C1CC1O2 | 2.96714 | 1.53883 | 1.42604 | 1.3894 | 80.86 | -0.2285 | 0.0869 | 0.3153 | 1,037.5904 | 0.184735 | -387.059143 | -387.051694 | -387.05075 | -387.090441 | 31.266 | -2,018.766734 | -2,032.757047 | -2,044.611947 | -1,875.780651 |
gdb_79912 | CC1C2C(O)C2C=C1C | 2.33267 | 1.56798 | 1.31052 | 1.7354 | 83.68 | -0.217 | 0.0142 | 0.2312 | 1,105.2558 | 0.182549 | -387.091863 | -387.083035 | -387.082091 | -387.124637 | 34.892 | -2,039.298828 | -2,052.423807 | -2,064.278707 | -1,897.238949 |
gdb_2692 | CCCCCC#C | 13.55506 | 0.81297 | 0.7855 | 0.8418 | 74.26 | -0.2576 | 0.059 | 0.3166 | 1,453.9336 | 0.169602 | -273.763107 | -273.754104 | -273.75316 | -273.796843 | 31.737 | -1,777.373434 | -1,788.610866 | -1,799.281029 | -1,654.427479 |
gdb_62463 | OC1(C#N)C2CCCC12 | 3.58077 | 1.18586 | 1.17343 | 4.0144 | 76.6 | -0.2712 | 0.0157 | 0.2869 | 1,123.4068 | 0.148979 | -401.961118 | -401.952954 | -401.95201 | -401.993641 | 31.321 | -1,808.993613 | -1,819.868971 | -1,829.944883 | -1,686.524564 |
gdb_110187 | CCN1C(CC1=O)C=O | 2.0208 | 1.33889 | 0.89876 | 1.3926 | 75.3 | -0.2509 | -0.0433 | 0.2076 | 1,304.9494 | 0.145783 | -439.118981 | -439.109527 | -439.108583 | -439.154671 | 32.863 | -1,771.378213 | -1,781.443458 | -1,791.51937 | -1,650.640462 |
gdb_100180 | CC(C)C(O)(CO)C=O | 2.26483 | 1.29862 | 1.03645 | 1.5005 | 74.64 | -0.2475 | -0.0386 | 0.2089 | 1,258.051 | 0.179467 | -461.371097 | -461.360515 | -461.35957 | -461.406751 | 38.872 | -1,941.168971 | -1,953.192044 | -1,965.046316 | -1,800.40427 |
gdb_26392 | CC(C)Oc1cnco1 | 4.2249 | 0.96294 | 0.92411 | 2.9197 | 74.72 | -0.2229 | 0.0112 | 0.2341 | 1,334.9107 | 0.146907 | -439.115616 | -439.106801 | -439.105857 | -439.150352 | 31.913 | -1,769.266646 | -1,779.732868 | -1,789.80878 | -1,647.93025 |
gdb_106290 | CCC12CC(C)(O1)C=C2 | 3.4257 | 1.2424 | 1.15944 | 1.4783 | 82.85 | -0.2288 | 0.0054 | 0.2342 | 1,193.464 | 0.181043 | -387.061409 | -387.052578 | -387.051634 | -387.09447 | 34.852 | -2,020.188669 | -2,033.311765 | -2,045.166665 | -1,878.308885 |
gdb_129156 | N=C1N=NON=CC1=O | 2.35325 | 1.83213 | 1.18838 | 1.8301 | 71.19 | -0.2519 | -0.1162 | 0.1356 | 959.2761 | 0.061936 | -484.744516 | -484.73662 | -484.735676 | -484.777506 | 27.659 | -1,091.270781 | -1,096.091933 | -1,102.016873 | -1,014.712801 |
gdb_71413 | CC12CC3C(C#C)C1N23 | 3.41626 | 1.29108 | 1.22137 | 1.3029 | 81.01 | -0.2461 | 0.0379 | 0.284 | 1,099.0686 | 0.14734 | -364.727248 | -364.719297 | -364.718353 | -364.759453 | 31.326 | -1,798.913936 | -1,809.923581 | -1,819.999493 | -1,676.501363 |
gdb_130316 | c1c(c(no1)N)CCO | 3.19766 | 1.20956 | 0.91058 | 4.5558 | 70.7 | -0.2132 | 0.0137 | 0.2268 | 1,230.9805 | 0.136789 | -455.135694 | -455.127083 | -455.126139 | -455.16945 | 32.14 | -1,633.2616 | -1,642.966654 | -1,652.44957 | -1,517.68762 |
gdb_30487 | CN=C1NC=NC(C)=C1 | 3.88519 | 1.12957 | 0.88479 | 2.2774 | 87.36 | -0.2056 | -0.0285 | 0.1772 | 1,316.1985 | 0.148757 | -398.177923 | -398.169285 | -398.168341 | -398.211165 | 31.987 | -1,784.165592 | -1,794.742883 | -1,804.818795 | -1,661.787532 |
gdb_127365 | Cn1cnn2c1nnc2 | 3.49194 | 1.79348 | 1.19382 | 5.5548 | 68.63 | -0.2329 | -0.0118 | 0.2212 | 955.9506 | 0.104293 | -429.043801 | -429.036891 | -429.035947 | -429.075653 | 25.167 | -1,403.137107 | -1,411.243268 | -1,418.947196 | -1,306.012519 |
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