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_132056 | Cc1c(ncoc1=O)F | 2.38909 | 1.86712 | 1.05485 | 1.3153 | 63.66 | -0.2598 | -0.0666 | 0.1932 | 1,020.3302 | 0.088555 | -497.918807 | -497.911252 | -497.910308 | -497.951282 | 27.151 | -1,413.216784 | -1,420.030277 | -1,427.141209 | -1,323.720195 |
gdb_105520 | CCC1(COC1)C(C)O | 2.0597 | 1.44871 | 1.05626 | 2.2871 | 81.02 | -0.2408 | 0.0663 | 0.307 | 1,267.0784 | 0.203949 | -425.403359 | -425.392945 | -425.392001 | -425.438935 | 38.433 | -2,097.746899 | -2,111.653126 | -2,124.694018 | -1,943.818314 |
gdb_98136 | COC(=O)C(=O)NC=O | 4.89823 | 0.86762 | 0.74051 | 4.6258 | 62.3 | -0.2604 | -0.0775 | 0.1828 | 1,438.806 | 0.09895 | -511.029432 | -511.020153 | -511.019209 | -511.064713 | 30.578 | -1,442.518944 | -1,449.138537 | -1,456.842465 | -1,347.754418 |
gdb_31537 | CNc1cc(c(o1)N)N | 3.32856 | 1.12519 | 0.86036 | 1.1139 | 78.84 | -0.1597 | 0.0526 | 0.2122 | 1,338.5467 | 0.148712 | -435.278023 | -435.268611 | -435.267667 | -435.312135 | 35.003 | -1,710.30339 | -1,720.394362 | -1,730.470274 | -1,588.215239 |
gdb_67575 | OC12C3CN3C3C1NC23 | 3.03418 | 2.01152 | 1.51765 | 1.4989 | 70.53 | -0.2282 | 0.0702 | 0.2984 | 877.7067 | 0.138614 | -417.902583 | -417.896313 | -417.895369 | -417.932746 | 27.088 | -1,623.658202 | -1,634.832882 | -1,644.315798 | -1,506.085606 |
gdb_38833 | C1C2C3OCC(CN12)O3 | 2.74388 | 1.98265 | 1.71877 | 1.3163 | 69.32 | -0.2263 | 0.0781 | 0.3045 | 872.4162 | 0.151314 | -439.05564 | -439.049161 | -439.048216 | -439.08629 | 26.798 | -1,731.631166 | -1,743.563249 | -1,753.638534 | -1,607.730769 |
gdb_56601 | NC(C(O)C#N)C1CN1 | 3.2435 | 1.01385 | 0.84612 | 0.8367 | 72.5 | -0.2481 | 0.0001 | 0.2482 | 1,341.9515 | 0.147992 | -435.231471 | -435.221937 | -435.220993 | -435.266197 | 34.594 | -1,681.091591 | -1,691.106007 | -1,701.181919 | -1,559.38873 |
gdb_5664 | c1c[nH]c2c1C=CC2 | 5.04375 | 2.09696 | 1.49483 | 2.1382 | 73.51 | -0.1806 | 0.012 | 0.1926 | 803.7897 | 0.122426 | -325.566552 | -325.560589 | -325.559645 | -325.596248 | 24.362 | -1,602.26642 | -1,611.857268 | -1,620.154819 | -1,500.777507 |
gdb_60955 | CC(C=O)N1CC(=O)C1 | 3.58883 | 0.93393 | 0.77465 | 2.0982 | 74.36 | -0.247 | -0.0357 | 0.2112 | 1,419.3407 | 0.144241 | -439.079225 | -439.069892 | -439.068948 | -439.114312 | 33.155 | -1,746.430966 | -1,756.572139 | -1,766.648051 | -1,625.314826 |
gdb_8339 | C#CCC12CC(C1)C2 | 4.75489 | 1.38923 | 1.31015 | 0.5596 | 77.51 | -0.2581 | 0.0555 | 0.3136 | 994.6275 | 0.153839 | -310.588069 | -310.580659 | -310.579715 | -310.619912 | 29.026 | -1,764.030083 | -1,775.379211 | -1,785.45575 | -1,644.140096 |
gdb_12504 | CC1=CC=CCOC1 | 3.54705 | 1.83249 | 1.27519 | 1.0094 | 79.21 | -0.2097 | -0.0218 | 0.1879 | 974.8652 | 0.154663 | -347.809623 | -347.801999 | -347.801055 | -347.841571 | 28.877 | -1,766.381359 | -1,777.595573 | -1,787.672112 | -1,646.301237 |
gdb_1890 | CC1CCC(C)O1 | 4.81663 | 2.02164 | 1.57387 | 1.2058 | 67.6 | -0.2459 | 0.0852 | 0.3311 | 851.3752 | 0.172079 | -310.942587 | -310.934911 | -310.933967 | -310.974709 | 28.329 | -1,753.322897 | -1,765.392405 | -1,776.062568 | -1,629.108118 |
gdb_26927 | Cc1c(c(c[nH]1)O)C=O | 2.45185 | 1.624 | 0.98296 | 5.5174 | 76.74 | -0.1998 | -0.0357 | 0.1641 | 1,142.8283 | 0.124735 | -437.949904 | -437.941483 | -437.940539 | -437.983421 | 30.991 | -1,665.623494 | -1,674.55985 | -1,683.44977 | -1,556.893127 |
gdb_63582 | CC1(CC12CCCC2)C | 2.83507 | 1.2106 | 1.03771 | 0.1378 | 92.85 | -0.2488 | 0.0837 | 0.3325 | 1,319.9703 | 0.229541 | -352.371171 | -352.361556 | -352.360612 | -352.405639 | 37.727 | -2,350.557725 | -2,366.743692 | -2,380.970576 | -2,183.074946 |
gdb_48334 | O=CC1(CC#N)CCO1 | 2.32056 | 1.4269 | 1.07523 | 6.0557 | 69.03 | -0.2637 | -0.0511 | 0.2126 | 1,136.1485 | 0.122339 | -437.884311 | -437.875385 | -437.874441 | -437.919049 | 30.936 | -1,624.463296 | -1,633.08276 | -1,641.97268 | -1,516.499118 |
gdb_40119 | C1NC11C=CCC11CO1 | 2.18228 | 2.12986 | 1.27727 | 2.596 | 77.2 | -0.2313 | 0.0137 | 0.245 | 1,006.6404 | 0.148554 | -401.909053 | -401.901514 | -401.900569 | -401.941371 | 29.913 | -1,776.322357 | -1,787.589908 | -1,797.665193 | -1,653.724668 |
gdb_117667 | CC(C)(CCO)N1CC1 | 2.87812 | 0.90644 | 0.83569 | 2.101 | 85.98 | -0.2237 | 0.0775 | 0.3012 | 1,522.3739 | 0.214708 | -405.510598 | -405.49963 | -405.498686 | -405.5469 | 40.54 | -2,152.769398 | -2,167.216538 | -2,180.850426 | -1,992.558821 |
gdb_113023 | OCC1CN(C=O)C=N1 | 5.32277 | 0.85778 | 0.77892 | 2.6334 | 73.29 | -0.2511 | -0.0327 | 0.2185 | 1,413.5054 | 0.137186 | -455.176272 | -455.167785 | -455.166841 | -455.210316 | 30.286 | -1,658.72466 | -1,668.507525 | -1,677.990441 | -1,543.331403 |
gdb_85964 | CN1CC([NH3+])(C1)C([O-])=O | 3.06895 | 1.16191 | 0.98633 | 4.1954 | 72.17 | -0.2274 | 0.0122 | 0.2395 | 1,246.1937 | 0.159438 | -456.349542 | -456.34047 | -456.339526 | -456.383544 | 33.83 | -1,767.110525 | -1,778.303403 | -1,788.972311 | -1,638.31995 |
gdb_42857 | O=C1C2OC1C2CC#C | 3.35539 | 1.08451 | 0.97746 | 2.5476 | 71.06 | -0.2641 | -0.0191 | 0.245 | 1,206.3917 | 0.110156 | -420.525517 | -420.517472 | -420.516528 | -420.558794 | 29.908 | -1,548.263623 | -1,556.547997 | -1,564.844921 | -1,446.376242 |
gdb_33170 | c1cc(n(c1)CCO)O | 3.23959 | 1.06093 | 0.85408 | 2.0224 | 74.38 | -0.183 | 0.057 | 0.24 | 1,335.9848 | 0.147714 | -439.106001 | -439.096784 | -439.09584 | -439.140769 | 33.606 | -1,763.233147 | -1,773.447111 | -1,783.523023 | -1,641.916832 |
gdb_117798 | COCC(C)(OC)C#C | 2.23295 | 1.1108 | 1.00844 | 1.9802 | 81.82 | -0.2566 | 0.0393 | 0.2959 | 1,357.3002 | 0.177571 | -424.166744 | -424.155535 | -424.154591 | -424.202976 | 39.804 | -1,949.611477 | -1,961.241729 | -1,973.096629 | -1,809.4655 |
gdb_115912 | CCC1CC2CC2CO1 | 3.50593 | 1.11456 | 0.94469 | 1.1901 | 85.41 | -0.2439 | 0.0818 | 0.3256 | 1,344.2625 | 0.207527 | -388.294156 | -388.285399 | -388.284454 | -388.327555 | 34.364 | -2,165.896887 | -2,180.843524 | -2,193.883788 | -2,010.858238 |
gdb_21028 | Cc1c(nn(n1)C)O | 3.63624 | 1.85186 | 1.24611 | 1.1053 | 65.21 | -0.2201 | 0.0077 | 0.2278 | 947.5814 | 0.119087 | -395.99666 | -395.988429 | -395.987485 | -396.031189 | 28.217 | -1,437.936246 | -1,446.102021 | -1,454.399572 | -1,338.607846 |
gdb_14079 | CC1OC11COC1=N | 3.93671 | 1.62878 | 1.35847 | 3.0329 | 63.62 | -0.2692 | 0.0028 | 0.272 | 925.6372 | 0.117892 | -399.774251 | -399.766782 | -399.765838 | -399.806052 | 27.296 | -1,459.247707 | -1,467.892271 | -1,476.189822 | -1,358.567653 |
gdb_8979 | C#CCNC(=N)C=O | 7.07831 | 0.89716 | 0.80045 | 3.3258 | 67.59 | -0.246 | -0.0728 | 0.1732 | 1,319.0336 | 0.104746 | -378.690857 | -378.68207 | -378.681126 | -378.725088 | 30.09 | -1,394.988903 | -1,401.917857 | -1,409.622412 | -1,302.467093 |
gdb_97741 | OCC#CC1C(O)C1O | 3.18052 | 0.79273 | 0.75074 | 1.813 | 75.05 | -0.2359 | 0.0186 | 0.2546 | 1,555.3499 | 0.133596 | -458.897089 | -458.887253 | -458.886309 | -458.933118 | 34.902 | -1,644.409925 | -1,653.346908 | -1,662.829824 | -1,530.622463 |
gdb_53776 | CC(=O)C(=O)C#CC=O | 4.13213 | 0.7243 | 0.63498 | 2.6312 | 72.64 | -0.2672 | -0.1164 | 0.1508 | 1,658.4259 | 0.084288 | -456.558694 | -456.548853 | -456.547909 | -456.595593 | 31.468 | -1,432.749257 | -1,438.128891 | -1,445.239823 | -1,346.249651 |
gdb_43727 | N=C1CC2(CCC=C2)O1 | 4.69395 | 1.08209 | 1.03036 | 3.3705 | 80.17 | -0.2529 | 0.0013 | 0.2542 | 1,200.3327 | 0.148885 | -401.968189 | -401.960491 | -401.959546 | -402.00103 | 29.818 | -1,813.430729 | -1,824.598507 | -1,834.673791 | -1,691.161228 |
gdb_34218 | N#CC12CC3CC1N2C3 | 3.79016 | 1.39678 | 1.37131 | 5.3487 | 76.22 | -0.2642 | 0.0211 | 0.2853 | 984.7581 | 0.139877 | -380.885915 | -380.879386 | -380.878441 | -380.916708 | 26.782 | -1,749.874735 | -1,760.887518 | -1,770.369806 | -1,632.953493 |
gdb_8452 | CC1=CC2(C)CC1O2 | 4.35716 | 1.70893 | 1.51748 | 1.7573 | 73.05 | -0.2219 | 0.0124 | 0.2342 | 915.039 | 0.153048 | -347.772057 | -347.764515 | -347.763571 | -347.803351 | 29.489 | -1,742.808356 | -1,754.074025 | -1,764.150565 | -1,622.317843 |
gdb_57364 | CC(C)(C)C1(CO1)C#C | 2.08961 | 1.55945 | 1.2016 | 1.6103 | 84.02 | -0.2601 | 0.0265 | 0.2867 | 1,163.4005 | 0.178356 | -387.041992 | -387.031773 | -387.030829 | -387.076292 | 39.184 | -2,008.004327 | -2,020.25644 | -2,032.11134 | -1,866.902026 |
gdb_63611 | CC1(C)NC1C(=O)C#N | 2.90848 | 1.06018 | 0.94661 | 4.8019 | 77 | -0.273 | -0.0878 | 0.1852 | 1,292.8552 | 0.133748 | -418.007877 | -417.998445 | -417.9975 | -418.042407 | 33.849 | -1,689.731135 | -1,698.921632 | -1,708.40392 | -1,574.89887 |
gdb_10811 | C1C(=O)COC(=N1)N | 5.01613 | 1.60164 | 1.25194 | 3.1012 | 59.31 | -0.2296 | -0.0257 | 0.2039 | 906.6794 | 0.107887 | -415.890466 | -415.88313 | -415.882186 | -415.922737 | 26.751 | -1,383.569494 | -1,391.408336 | -1,399.112892 | -1,289.561743 |
gdb_25931 | NC(=[NH2+])N1C=NC=C1[O-] | 2.81749 | 1.68137 | 1.05991 | 5.9873 | 70.12 | -0.1986 | -0.0186 | 0.18 | 1,051.8388 | 0.114832 | -450.170708 | -450.163136 | -450.162192 | -450.202824 | 29.424 | -1,494.70071 | -1,503.280013 | -1,511.576937 | -1,391.108387 |
gdb_11087 | C#CC1CC(C1)C#N | 7.09442 | 1.05542 | 1.03526 | 3.6354 | 72.44 | -0.2725 | 0.0166 | 0.2891 | 1,114.5839 | 0.118681 | -325.497776 | -325.490088 | -325.489144 | -325.530112 | 28.204 | -1,559.108861 | -1,567.617256 | -1,575.914807 | -1,459.276572 |
gdb_51010 | C1CC1C2(CC2)OC=O | 2.27458 | 1.32508 | 0.96719 | 3.9102 | 77.28 | -0.2584 | 0.0011 | 0.2595 | 1,262.7101 | 0.157657 | -423.011979 | -423.003052 | -423.002108 | -423.046098 | 33.152 | -1,852.837667 | -1,864.122789 | -1,874.791697 | -1,724.736724 |
gdb_117491 | CCOC(=NC)C(C)O | 1.87422 | 1.1709 | 0.84013 | 1.3456 | 82.13 | -0.24 | 0.0278 | 0.2678 | 1,508.817 | 0.190986 | -441.491968 | -441.480593 | -441.479649 | -441.529262 | 39.865 | -2,004.745673 | -2,017.159683 | -2,029.607579 | -1,858.272522 |
gdb_36587 | C#CCNC1(CC1)C#N | 2.57926 | 1.16543 | 0.99064 | 4.4368 | 78.13 | -0.2435 | 0.0192 | 0.2627 | 1,242.356 | 0.13446 | -380.816922 | -380.807658 | -380.806714 | -380.851687 | 34.041 | -1,706.581007 | -1,715.877552 | -1,725.360468 | -1,592.15223 |
gdb_36135 | C#CCC12CC1CCC2 | 3.67853 | 1.0642 | 0.95879 | 0.7667 | 87.4 | -0.2552 | 0.0553 | 0.3105 | 1,304.3377 | 0.183175 | -349.929513 | -349.920901 | -349.919957 | -349.962786 | 34.026 | -2,074.098595 | -2,087.359743 | -2,099.214643 | -1,932.607866 |
gdb_105429 | CCC1(CN=CN1)C#N | 2.34172 | 1.46591 | 1.16356 | 3.9192 | 76.44 | -0.2425 | 0.0106 | 0.2532 | 1,125.0169 | 0.148593 | -398.156561 | -398.147809 | -398.146865 | -398.190023 | 32.387 | -1,770.760745 | -1,781.2665 | -1,791.342412 | -1,648.520736 |
gdb_38814 | C1C2OC3CC=CC3C12 | 3.09749 | 1.74232 | 1.4142 | 1.3366 | 78.78 | -0.231 | 0.0247 | 0.2557 | 966.5131 | 0.162073 | -385.890116 | -385.883258 | -385.882314 | -385.921527 | 28.216 | -1,913.04339 | -1,925.627456 | -1,936.296364 | -1,783.499177 |
gdb_101308 | CCC(O)C1OC1C=O | 2.66975 | 1.03076 | 0.8709 | 2.9763 | 72.88 | -0.254 | -0.0306 | 0.2234 | 1,392.6571 | 0.155934 | -460.14462 | -460.134742 | -460.133798 | -460.180452 | 35.197 | -1,799.395235 | -1,810.082968 | -1,820.751876 | -1,672.113192 |
gdb_48485 | O=CC1(CCOC1)C#C | 2.14631 | 1.55973 | 1.16645 | 3.1847 | 74.82 | -0.2556 | -0.0345 | 0.2212 | 1,104.1984 | 0.134516 | -421.798933 | -421.790178 | -421.789234 | -421.833076 | 31.843 | -1,719.492004 | -1,729.107952 | -1,738.590868 | -1,604.777084 |
gdb_52567 | CC#CC(=O)OCC#N | 3.90828 | 0.67771 | 0.58174 | 4.0151 | 75.21 | -0.2844 | -0.0517 | 0.2327 | 1,808.4026 | 0.098015 | -436.694837 | -436.685006 | -436.684062 | -436.732982 | 31.659 | -1,505.909276 | -1,512.183738 | -1,519.887666 | -1,413.453982 |
gdb_2532 | CCC(NC)C#N | 3.1473 | 2.06528 | 1.32316 | 4.476 | 65.13 | -0.2442 | 0.0296 | 0.2738 | 926.5736 | 0.147817 | -305.904676 | -305.896168 | -305.895224 | -305.937607 | 29.577 | -1,569.000913 | -1,578.770601 | -1,588.254772 | -1,458.304561 |
gdb_22325 | CC1=CC(=NO)C(=O)N1 | 3.58922 | 1.2044 | 0.90688 | 3.484 | 77.39 | -0.2091 | -0.0626 | 0.1466 | 1,222.5038 | 0.112002 | -453.952989 | -453.944532 | -453.943588 | -453.985987 | 31.224 | -1,518.955188 | -1,526.979773 | -1,535.276697 | -1,416.276518 |
gdb_123500 | c1c2cnnn2ncn1 | 4.3111 | 1.78245 | 1.26106 | 3.8014 | 69.05 | -0.268 | -0.0918 | 0.1762 | 875.6141 | 0.081904 | -427.842905 | -427.837377 | -427.836433 | -427.87285 | 21.478 | -1,277.415679 | -1,284.611952 | -1,291.129888 | -1,192.465393 |
gdb_101993 | COC(C=O)C#CC#N | 2.22698 | 0.89907 | 0.66168 | 4.3909 | 77.93 | -0.2773 | -0.0738 | 0.2035 | 1,585.4125 | 0.097469 | -436.654592 | -436.644869 | -436.643925 | -436.690988 | 31.855 | -1,480.655176 | -1,486.99741 | -1,494.701338 | -1,387.102369 |
gdb_117378 | CCOC(=O)NC1CC1 | 5.41018 | 0.71075 | 0.65702 | 2.2417 | 77.48 | -0.2472 | 0.0598 | 0.3069 | 1,762.7131 | 0.169886 | -440.317234 | -440.307196 | -440.306252 | -440.353774 | 35.256 | -1,895.441135 | -1,906.91702 | -1,918.178924 | -1,761.865804 |
gdb_31940 | COc1cnc(o1)C=O | 4.45835 | 1.0172 | 0.83262 | 5.9056 | 72.91 | -0.2335 | -0.0668 | 0.1667 | 1,292.038 | 0.100066 | -473.847811 | -473.839666 | -473.838722 | -473.881378 | 28.122 | -1,465.225985 | -1,472.5578 | -1,480.261728 | -1,369.641931 |
gdb_41333 | C1CC23CC(CO2)CC13 | 2.8921 | 1.83797 | 1.50458 | 1.4636 | 80.8 | -0.2267 | 0.085 | 0.3117 | 966.3396 | 0.186463 | -387.082942 | -387.076205 | -387.075261 | -387.113541 | 29.32 | -2,033.700821 | -2,048.13792 | -2,059.99282 | -1,890.276109 |
gdb_53522 | CC#CCC(C=O)C#C | 3.11303 | 0.82275 | 0.67349 | 2.1664 | 84.92 | -0.2477 | -0.0318 | 0.216 | 1,643.3037 | 0.131139 | -384.639615 | -384.628876 | -384.627932 | -384.677758 | 35.975 | -1,756.194378 | -1,764.565976 | -1,774.048892 | -1,644.245517 |
gdb_64508 | CC1(C2CO2)C2COC12 | 3.53113 | 1.21378 | 1.09253 | 2.6986 | 74.84 | -0.2394 | 0.0718 | 0.3113 | 1,158.7611 | 0.158238 | -422.949699 | -422.94132 | -422.940376 | -422.983294 | 31.671 | -1,813.756406 | -1,825.385403 | -1,836.054311 | -1,685.326649 |
gdb_44534 | N=C1CC2C3CC3C2O1 | 3.43626 | 1.47742 | 1.39241 | 3.3484 | 75.23 | -0.2501 | 0.0307 | 0.2808 | 989.6639 | 0.150457 | -401.940253 | -401.933373 | -401.932429 | -401.971707 | 28.002 | -1,795.900638 | -1,807.581718 | -1,817.65763 | -1,672.760781 |
gdb_115439 | OCC1COC(C1)C#C | 4.5051 | 0.8989 | 0.85413 | 1.9712 | 76.99 | -0.2555 | 0.037 | 0.2925 | 1,381.5029 | 0.158683 | -422.986797 | -422.977589 | -422.976644 | -423.021671 | 33.873 | -1,837.035735 | -1,848.144527 | -1,858.812807 | -1,709.408562 |
gdb_47521 | O=C1CCOC2CC1C2 | 2.54547 | 1.74082 | 1.28112 | 1.9487 | 74.65 | -0.2362 | -0.0143 | 0.2219 | 1,019.6 | 0.16143 | -423.0321 | -423.024728 | -423.023784 | -423.063808 | 29.708 | -1,865.463775 | -1,877.724674 | -1,888.393582 | -1,735.849909 |
gdb_89877 | CC1CC2(C1)OC2C=O | 2.77748 | 1.09298 | 0.92267 | 3.0501 | 77.22 | -0.257 | -0.0397 | 0.2173 | 1,322.3856 | 0.15687 | -423.008559 | -422.999608 | -422.998664 | -423.04289 | 33.14 | -1,850.691586 | -1,861.961648 | -1,872.630556 | -1,722.723676 |
gdb_106423 | OCC12CC(C1)C21CO1 | 2.78395 | 1.34844 | 1.1506 | 1.0259 | 75.78 | -0.2526 | 0.0683 | 0.3209 | 1,130.2885 | 0.158877 | -422.941989 | -422.933728 | -422.932784 | -422.974907 | 31.921 | -1,808.918312 | -1,820.621355 | -1,831.290263 | -1,680.063731 |
gdb_82045 | CC1C2NC2C11CCO1 | 2.71587 | 1.50837 | 1.2713 | 0.8762 | 78.47 | -0.2287 | 0.0697 | 0.2984 | 1,085.523 | 0.171265 | -403.085212 | -403.076963 | -403.076018 | -403.118061 | 31.956 | -1,886.521095 | -1,899.12022 | -1,910.381497 | -1,750.885652 |
gdb_29045 | c1ccnc(=O)c(c1)N | 2.73987 | 1.72588 | 1.05888 | 5.1374 | 85.5 | -0.2164 | -0.0697 | 0.1467 | 1,059.7391 | 0.114871 | -416.859524 | -416.852092 | -416.851148 | -416.892109 | 28.472 | -1,596.980912 | -1,605.649321 | -1,613.946245 | -1,494.299104 |
gdb_69068 | CC12CC1(OC=N2)C#N | 2.62884 | 1.70382 | 1.28034 | 3.001 | 70.48 | -0.2738 | -0.0143 | 0.2595 | 984.1019 | 0.112694 | -416.819002 | -416.811319 | -416.810375 | -416.851075 | 28.975 | -1,571.552992 | -1,580.063897 | -1,588.360821 | -1,468.5499 |
gdb_87711 | CC1CC2(CC2O)C1C | 2.26151 | 1.30593 | 1.14622 | 1.458 | 85.62 | -0.2305 | 0.0757 | 0.3062 | 1,246.5224 | 0.203941 | -388.265348 | -388.255247 | -388.254303 | -388.30019 | 38.197 | -2,147.819607 | -2,161.922872 | -2,174.963764 | -1,993.686454 |
gdb_17686 | OC1CC1(O)C1CO1 | 4.41451 | 1.40111 | 1.33622 | 2.3748 | 61.17 | -0.2358 | 0.0655 | 0.3013 | 955.9064 | 0.128933 | -420.825487 | -420.817736 | -420.816792 | -420.85738 | 29.496 | -1,503.327076 | -1,512.683236 | -1,521.573783 | -1,396.071356 |
gdb_29355 | c1c(c(c(o1)N)C#N)N | 2.05343 | 1.90006 | 0.98864 | 3.6589 | 72.29 | -0.1956 | 0.0005 | 0.1961 | 1,104.3534 | 0.102304 | -432.910077 | -432.901708 | -432.900764 | -432.94279 | 31.298 | -1,480.099203 | -1,487.290456 | -1,494.994384 | -1,383.875091 |
gdb_24858 | N=C1OC(=O)C=CN=C1 | 2.44336 | 1.83783 | 1.13223 | 1.8507 | 70.49 | -0.2732 | -0.0998 | 0.1734 | 1,001.6966 | 0.089876 | -452.77213 | -452.764844 | -452.763899 | -452.804687 | 26.51 | -1,405.807158 | -1,412.78945 | -1,419.899755 | -1,316.222718 |
gdb_48279 | C1CC1CC(C=O)C=O | 2.324 | 1.03764 | 0.75967 | 2.049 | 77.33 | -0.2574 | -0.0558 | 0.2016 | 1,480.9028 | 0.156322 | -423.027515 | -423.017835 | -423.016891 | -423.063665 | 33.849 | -1,862.586647 | -1,873.399254 | -1,884.068162 | -1,735.760175 |
gdb_111752 | CCC12OCC1C2OC | 2.60161 | 1.23688 | 1.0235 | 2.4084 | 79.8 | -0.2293 | 0.0736 | 0.3029 | 1,291.7848 | 0.180638 | -424.172288 | -424.162667 | -424.161722 | -424.207037 | 35.024 | -1,953.090387 | -1,965.717123 | -1,977.571396 | -1,812.013814 |
gdb_72202 | CC12OC3CN4C1C2C34 | 3.36175 | 1.89573 | 1.6407 | 0.8154 | 73.76 | -0.2019 | 0.0679 | 0.2698 | 882.3271 | 0.149505 | -401.881774 | -401.875253 | -401.874309 | -401.912213 | 27.535 | -1,759.204539 | -1,771.110895 | -1,781.186807 | -1,635.427761 |
gdb_60725 | CN(C=O)C(=O)C(=N)N | 3.35395 | 1.11754 | 0.85845 | 4.295 | 70.09 | -0.2589 | -0.0608 | 0.1982 | 1,279.8179 | 0.123911 | -471.258163 | -471.248854 | -471.24791 | -471.293011 | 33.182 | -1,561.507828 | -1,569.885701 | -1,578.775621 | -1,452.996462 |
gdb_52864 | CC#CC1(CC1)C(=O)C | 2.59277 | 1.0834 | 0.82031 | 2.8857 | 86.55 | -0.2359 | -0.0114 | 0.2246 | 1,440.1366 | 0.15594 | -385.884238 | -385.873873 | -385.872929 | -385.921696 | 36.274 | -1,909.354892 | -1,919.738284 | -1,930.407192 | -1,783.605226 |
gdb_28209 | Cc1cc2c(o1)NCC2 | 4.61976 | 1.21109 | 0.98088 | 1.1974 | 81.43 | -0.1686 | 0.0394 | 0.208 | 1,210.0173 | 0.150142 | -401.975794 | -401.967964 | -401.967019 | -402.008105 | 29.841 | -1,818.202935 | -1,829.287881 | -1,839.363166 | -1,695.600854 |
gdb_66030 | CC1(NCC1C#N)C#N | 2.82251 | 1.25288 | 1.12701 | 2.1458 | 73.9 | -0.2716 | -0.0134 | 0.2582 | 1,119.296 | 0.124433 | -396.933639 | -396.924907 | -396.923963 | -396.967176 | 31.586 | -1,631.217803 | -1,639.959003 | -1,648.848923 | -1,522.39582 |
gdb_93783 | CC1CC(=O)C(O)CO1 | 2.96161 | 1.27704 | 0.97288 | 2.9724 | 71.86 | -0.2574 | -0.0295 | 0.2279 | 1,225.3198 | 0.15845 | -460.186638 | -460.177779 | -460.176835 | -460.220458 | 33.251 | -1,825.761908 | -1,837.089073 | -1,847.757981 | -1,697.217317 |
gdb_114021 | OCC1CC1COC=O | 4.34716 | 0.63614 | 0.63197 | 2.7264 | 73.62 | -0.2749 | 0.0062 | 0.2811 | 1,772.3877 | 0.157685 | -460.158958 | -460.149178 | -460.148234 | -460.195141 | 34.198 | -1,808.392459 | -1,819.141688 | -1,829.810596 | -1,681.330672 |
gdb_97580 | CCC#CC(C)C(C)O | 3.07284 | 0.66664 | 0.63177 | 1.3167 | 92.03 | -0.2354 | 0.0566 | 0.292 | 1,956.6762 | 0.20252 | -388.274361 | -388.262607 | -388.261663 | -388.313043 | 41.492 | -2,153.475346 | -2,166.541338 | -2,179.58223 | -2,001.751827 |
gdb_24058 | C#CCNc1ncco1 | 4.12892 | 0.95723 | 0.92448 | 1.5519 | 72.99 | -0.2067 | 0.023 | 0.2298 | 1,283.2071 | 0.113086 | -416.795388 | -416.787236 | -416.786292 | -416.829295 | 29.737 | -1,556.734995 | -1,564.951598 | -1,573.248522 | -1,454.882754 |
gdb_20672 | Cc1conc1C#C | 3.47351 | 1.96523 | 1.26493 | 3.3284 | 67.81 | -0.2604 | -0.0348 | 0.2255 | 896.9207 | 0.094622 | -361.429049 | -361.42175 | -361.420806 | -361.460809 | 26.379 | -1,379.648818 | -1,386.62358 | -1,393.73514 | -1,292.570021 |
gdb_26956 | NC1=C(C=CO1)C1CN1 | 3.02049 | 1.37119 | 0.99632 | 2.1093 | 75.23 | -0.1903 | 0.0308 | 0.221 | 1,158.5416 | 0.137933 | -418.000057 | -417.991996 | -417.991052 | -418.03295 | 30.638 | -1,684.824014 | -1,694.874826 | -1,704.357742 | -1,568.964518 |
gdb_91878 | CC1CC2NC2C(=O)O1 | 2.40484 | 1.6857 | 1.08221 | 4.9562 | 72.27 | -0.2497 | -0.0002 | 0.2495 | 1,116.0109 | 0.148871 | -439.103307 | -439.095323 | -439.094379 | -439.136004 | 30.523 | -1,761.542637 | -1,772.53032 | -1,782.606232 | -1,638.926751 |
gdb_109981 | CNC1C(C)OC1C#N | 1.98979 | 1.45063 | 1.09476 | 4.3028 | 75.74 | -0.2361 | 0.0048 | 0.2409 | 1,205.7734 | 0.158407 | -419.189606 | -419.179986 | -419.179041 | -419.224523 | 34.369 | -1,803.425098 | -1,814.274729 | -1,824.943009 | -1,675.464718 |
gdb_101343 | CCC1OC1C(C)OC | 2.43049 | 1.03633 | 0.8967 | 1.7631 | 82.8 | -0.2523 | 0.0775 | 0.3298 | 1,471.3938 | 0.202784 | -425.398651 | -425.387734 | -425.38679 | -425.435372 | 38.825 | -2,094.792587 | -2,108.383177 | -2,121.424069 | -1,941.582499 |
gdb_19545 | N#CC12C3CN1CC23 | 4.57813 | 1.8044 | 1.71554 | 4.8175 | 67.17 | -0.255 | -0.0033 | 0.2516 | 785.3528 | 0.109481 | -341.518303 | -341.512316 | -341.511372 | -341.548382 | 23.349 | -1,423.385567 | -1,432.072174 | -1,439.77673 | -1,328.514364 |
gdb_96782 | CN=C1C2OC3CN1C23 | 3.64829 | 1.47561 | 1.29478 | 2.3591 | 75.16 | -0.2256 | -0.0063 | 0.2192 | 1,011.8094 | 0.136885 | -417.926666 | -417.919448 | -417.918504 | -417.958396 | 27.909 | -1,638.770501 | -1,649.350303 | -1,658.833219 | -1,522.181212 |
gdb_72289 | OC12CC3COCC1C23 | 3.1003 | 1.58466 | 1.33118 | 0.4742 | 74.38 | -0.2334 | 0.0786 | 0.3119 | 1,002.8048 | 0.161337 | -422.993965 | -422.98664 | -422.985696 | -423.025228 | 30.07 | -1,841.53372 | -1,853.824111 | -1,864.493019 | -1,711.640612 |
gdb_3795 | CNc1cnon1 | 7.80865 | 2.00613 | 1.62704 | 4.7042 | 52.4 | -0.2361 | -0.0324 | 0.2037 | 717.2979 | 0.091011 | -356.645883 | -356.639597 | -356.638653 | -356.676371 | 21.898 | -1,122.011192 | -1,128.731186 | -1,135.250377 | -1,042.645109 |
gdb_52215 | O=COCC1OC1C#N | 3.72842 | 0.82553 | 0.787 | 3.7008 | 64.1 | -0.29 | -0.0253 | 0.2648 | 1,409.4946 | 0.098856 | -473.819555 | -473.810824 | -473.80988 | -473.854831 | 29.332 | -1,447.495091 | -1,454.459185 | -1,462.163113 | -1,352.98345 |
gdb_45442 | O=C1OC2CCC1NC2 | 2.50585 | 1.72094 | 1.70762 | 5.1981 | 70.01 | -0.2309 | 0.0178 | 0.2487 | 926.9013 | 0.151884 | -439.129362 | -439.122341 | -439.121396 | -439.160763 | 28.019 | -1,777.892384 | -1,789.484358 | -1,799.559643 | -1,654.463247 |
gdb_93918 | CC(=O)N1CCC(O)C1 | 3.06161 | 1.13239 | 0.96553 | 3.4809 | 75.93 | -0.2368 | 0.0299 | 0.2667 | 1,280.4418 | 0.170852 | -440.328691 | -440.31918 | -440.318236 | -440.36362 | 34.387 | -1,902.630506 | -1,914.437088 | -1,925.698992 | -1,768.044258 |
gdb_96958 | CN=C1OC2CC(C)C12 | 2.84085 | 1.33688 | 1.07892 | 2.1922 | 81.8 | -0.2435 | 0.0288 | 0.2723 | 1,205.361 | 0.170546 | -403.134322 | -403.125351 | -403.124407 | -403.168476 | 33.011 | -1,917.338062 | -1,929.484126 | -1,940.74603 | -1,782.521518 |
gdb_129372 | NC(=[NH2+])C1=C([O-])C=NN1 | 2.81226 | 1.57278 | 1.01118 | 6.3214 | 76.51 | -0.1875 | -0.0414 | 0.1461 | 1,091.1017 | 0.114488 | -450.151498 | -450.143419 | -450.142475 | -450.183888 | 30.846 | -1,482.646262 | -1,490.907418 | -1,499.204342 | -1,379.225876 |
gdb_56249 | CC(=N)OCCC1CO1 | 5.43444 | 0.60085 | 0.56422 | 3.2741 | 77.83 | -0.2643 | 0.0343 | 0.2986 | 1,960.1619 | 0.169067 | -440.270504 | -440.260503 | -440.259559 | -440.307006 | 34.894 | -1,866.11764 | -1,877.616742 | -1,888.878646 | -1,732.518464 |
gdb_91848 | OC1CC2NC2(C1)C#C | 3.66719 | 1.1967 | 1.12029 | 2.8038 | 78.96 | -0.2425 | 0.0286 | 0.2712 | 1,133.6119 | 0.148577 | -401.906857 | -401.898948 | -401.898004 | -401.938902 | 31.955 | -1,774.944347 | -1,785.97972 | -1,796.055632 | -1,652.175349 |
gdb_90439 | CC1OC2C(O)C(C)C12 | 2.10682 | 1.69004 | 1.43443 | 2.7792 | 77.68 | -0.2327 | 0.0565 | 0.2891 | 1,065.7603 | 0.181837 | -424.186174 | -424.177117 | -424.176173 | -424.219531 | 34.759 | -1,961.803977 | -1,974.784628 | -1,986.639528 | -1,819.853911 |
gdb_95402 | CC1CCC=C(C)C1O | 2.1684 | 1.51937 | 1.03058 | 1.499 | 87.98 | -0.2382 | 0.0219 | 0.2601 | 1,267.0082 | 0.206075 | -388.320753 | -388.311132 | -388.310188 | -388.3545 | 37.279 | -2,182.586744 | -2,196.991213 | -2,210.032105 | -2,027.766468 |
gdb_41595 | C1OC2C1C1COCC21 | 2.83501 | 1.76144 | 1.66834 | 2.62 | 73.05 | -0.2403 | 0.0674 | 0.3077 | 917.1701 | 0.162461 | -422.988522 | -422.981769 | -422.980825 | -423.019593 | 27.45 | -1,838.118188 | -1,850.767514 | -1,861.436423 | -1,708.104598 |
gdb_100623 | COC(C)C(C#C)C#C | 2.07249 | 1.31274 | 0.85064 | 1.3724 | 83.58 | -0.2515 | 0.0343 | 0.2858 | 1,370.3178 | 0.154064 | -385.806862 | -385.795998 | -385.795054 | -385.843248 | 38.698 | -1,860.800756 | -1,870.87102 | -1,881.539928 | -1,734.3784 |
gdb_63242 | CC1(C(=O)COC=N1)C | 2.2785 | 1.72998 | 1.27491 | 1.3365 | 72.89 | -0.2364 | -0.0339 | 0.2025 | 1,047.8166 | 0.146526 | -439.11649 | -439.107556 | -439.106611 | -439.150722 | 32.734 | -1,769.815088 | -1,780.206637 | -1,790.281922 | -1,648.162429 |
gdb_95938 | CC1(COCC1O)C=O | 2.10466 | 1.56085 | 1.1963 | 3.2975 | 71.38 | -0.254 | -0.0244 | 0.2297 | 1,112.5179 | 0.157703 | -460.167868 | -460.158527 | -460.157583 | -460.202795 | 33.952 | -1,813.983564 | -1,825.00827 | -1,835.677178 | -1,686.133626 |
gdb_102142 | CCC(CC#C)C(N)=O | 2.50323 | 1.03298 | 0.9099 | 3.4254 | 80.84 | -0.2453 | 0.0254 | 0.2706 | 1,378.9737 | 0.168268 | -403.158014 | -403.147111 | -403.146167 | -403.194712 | 38.733 | -1,932.205005 | -1,943.138722 | -1,954.400626 | -1,798.984844 |
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