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_42521 | O=C1C(NC1C#N)C#N | 3.88466 | 1.05822 | 0.89595 | 1.9737 | 65.96 | -0.2975 | -0.0832 | 0.2143 | 1,195.0782 | 0.077063 | -431.664102 | -431.656098 | -431.655154 | -431.697586 | 27.718 | -1,326.090297 | -1,331.733485 | -1,338.251421 | -1,243.720955 |
gdb_114938 | OCC1CN=C(O1)C#N | 3.20614 | 1.09133 | 0.86109 | 3.7036 | 68.44 | -0.2768 | -0.0627 | 0.2141 | 1,275.1279 | 0.113124 | -453.958326 | -453.950068 | -453.949124 | -453.992077 | 29.348 | -1,522.304204 | -1,530.453663 | -1,538.750587 | -1,420.098048 |
gdb_108438 | CCC12OCC1NC2=O | 2.25974 | 1.73464 | 1.23486 | 4.047 | 72.5 | -0.2362 | 0.0128 | 0.249 | 1,068.6176 | 0.147493 | -439.085035 | -439.076588 | -439.075644 | -439.118155 | 31.503 | -1,750.076793 | -1,760.773939 | -1,770.849851 | -1,627.726343 |
gdb_56967 | OC(C#C)C1CN1C=O | 2.49436 | 1.16944 | 0.91189 | 3.8795 | 72.58 | -0.2541 | -0.0013 | 0.2528 | 1,266.3011 | 0.121282 | -437.827745 | -437.818323 | -437.817378 | -437.862624 | 33.295 | -1,588.967622 | -1,597.275841 | -1,606.165134 | -1,481.091922 |
gdb_86897 | CC1CN(CC1O)C=O | 3.27386 | 1.08116 | 0.91466 | 3.5032 | 76.57 | -0.243 | 0.0211 | 0.2641 | 1,312.3491 | 0.171172 | -440.322419 | -440.313046 | -440.312101 | -440.357072 | 34.167 | -1,898.694769 | -1,910.587947 | -1,921.849224 | -1,763.935329 |
gdb_104222 | COC1(C)CCC11CN1 | 2.42608 | 1.37621 | 1.23314 | 2.1138 | 82.4 | -0.2382 | 0.079 | 0.3173 | 1,176.9335 | 0.192912 | -404.304081 | -404.294488 | -404.293544 | -404.338118 | 36.472 | -2,023.520742 | -2,037.053601 | -2,049.501497 | -1,875.259818 |
gdb_89668 | CC1NC2(CC12O)C#N | 2.92283 | 1.29155 | 1.07776 | 4.3141 | 75.9 | -0.2278 | 0.0085 | 0.2363 | 1,149.1219 | 0.134965 | -417.972674 | -417.963773 | -417.962829 | -418.006117 | 33.041 | -1,667.640936 | -1,677.16464 | -1,686.647556 | -1,552.126569 |
gdb_31917 | C#Cc1[nH]c(cn1)CO | 6.20682 | 0.86543 | 0.76712 | 5.0334 | 81.38 | -0.2115 | -0.0135 | 0.198 | 1,405.5779 | 0.112476 | -416.80384 | -416.795201 | -416.794257 | -416.837904 | 31.084 | -1,562.038701 | -1,569.949707 | -1,578.246631 | -1,460.284979 |
gdb_71745 | CC12OC3C4C3C1OC24 | 2.86361 | 2.30338 | 1.71501 | 0.9158 | 68.71 | -0.2483 | 0.088 | 0.3363 | 830.6635 | 0.137993 | -421.795906 | -421.789754 | -421.78881 | -421.826014 | 26.385 | -1,717.592534 | -1,728.841888 | -1,738.324804 | -1,600.345615 |
gdb_54369 | NC(=O)C12C3C4C3C1C24 | 3.96073 | 1.41001 | 1.22056 | 3.5653 | 72.72 | -0.2314 | 0.0224 | 0.2538 | 1,011.9665 | 0.124076 | -400.67102 | -400.663477 | -400.662533 | -400.703287 | 29.221 | -1,627.297127 | -1,636.785063 | -1,645.674983 | -1,518.038397 |
gdb_41869 | C1OC2OC=NCC2=C1 | 3.4158 | 1.63762 | 1.22032 | 2.278 | 71.76 | -0.2476 | -0.0011 | 0.2465 | 986.4672 | 0.127102 | -437.900018 | -437.893186 | -437.892242 | -437.93149 | 26.262 | -1,634.31958 | -1,644.253048 | -1,653.142968 | -1,524.305957 |
gdb_17184 | OCC12NC3C1NC23 | 3.72471 | 2.18823 | 1.66065 | 2.9736 | 64.37 | -0.2366 | 0.0486 | 0.2852 | 787.68 | 0.13202 | -379.792509 | -379.785881 | -379.784937 | -379.823487 | 25.841 | -1,458.433827 | -1,468.494679 | -1,477.385227 | -1,350.499769 |
gdb_131154 | OC12CC1N1N=NC=C21 | 4.10483 | 1.49094 | 1.25108 | 4.2778 | 67.52 | -0.246 | -0.0209 | 0.2252 | 952.1219 | 0.102287 | -432.780383 | -432.773803 | -432.772859 | -432.811255 | 25.886 | -1,398.715051 | -1,407.028918 | -1,414.732846 | -1,301.335694 |
gdb_77389 | CC12C(O)C3(O)C1NC23 | 2.19669 | 1.98468 | 1.25169 | 1.1957 | 71.45 | -0.2212 | 0.0562 | 0.2775 | 1,021.8269 | 0.146543 | -438.987365 | -438.978893 | -438.977949 | -439.019774 | 32.923 | -1,688.787989 | -1,699.469447 | -1,709.545359 | -1,565.99138 |
gdb_51451 | O=COC1C2CC2C1=O | 3.17529 | 1.11429 | 0.91197 | 4.914 | 68.53 | -0.2544 | -0.0351 | 0.2194 | 1,237.3101 | 0.111269 | -457.766073 | -457.758051 | -457.757107 | -457.800113 | 28.525 | -1,562.538826 | -1,570.837005 | -1,579.133929 | -1,460.87421 |
gdb_33782 | C#CC12CC(C1)COC2 | 3.44036 | 1.37069 | 1.17842 | 1.2755 | 81.61 | -0.2481 | 0.0431 | 0.2913 | 1,086.8533 | 0.160567 | -385.845384 | -385.837664 | -385.836719 | -385.877212 | 31.197 | -1,884.973658 | -1,897.01681 | -1,907.685091 | -1,755.691116 |
gdb_5147 | C#CCc1ccoc1 | 5.79779 | 1.25508 | 1.1199 | 0.4713 | 67.94 | -0.2261 | 0.0165 | 0.2425 | 1,025.7413 | 0.107129 | -345.39392 | -345.386751 | -345.385806 | -345.426103 | 26.464 | -1,506.209225 | -1,514.154744 | -1,521.858672 | -1,413.018491 |
gdb_4270 | Cc1nc(=O)nco1 | 4.13388 | 1.989 | 1.35416 | 5.8927 | 57.77 | -0.2651 | -0.0524 | 0.2127 | 835.9453 | 0.084112 | -414.714284 | -414.70749 | -414.706546 | -414.746188 | 23.673 | -1,273.356323 | -1,279.75817 | -1,286.276733 | -1,192.489238 |
gdb_20087 | CC1C(O)C1C1CC1 | 3.23748 | 1.45988 | 1.22561 | 1.3851 | 75.61 | -0.2372 | 0.0728 | 0.31 | 1,080.4274 | 0.176273 | -348.971401 | -348.962595 | -348.961651 | -349.004966 | 32.811 | -1,867.55589 | -1,879.805493 | -1,891.068025 | -1,735.119488 |
gdb_96008 | CC1OCCC1N1CC1 | 2.89994 | 1.25593 | 0.98302 | 2.0975 | 82.48 | -0.2368 | 0.0774 | 0.3141 | 1,270.7149 | 0.194794 | -404.322839 | -404.313815 | -404.312871 | -404.357585 | 33.871 | -2,035.291556 | -2,049.181468 | -2,061.629364 | -1,887.475536 |
gdb_16774 | OCC1CC2CN2C1 | 3.97797 | 1.48551 | 1.36603 | 2.2412 | 69.97 | -0.2248 | 0.0682 | 0.293 | 974.3062 | 0.167534 | -365.035723 | -365.028178 | -365.027234 | -365.067579 | 29.059 | -1,759.314353 | -1,771.466065 | -1,782.1356 | -1,632.182912 |
gdb_18765 | C1CC23OCC2NC13 | 3.7955 | 2.31986 | 1.73927 | 0.796 | 67.55 | -0.2121 | 0.0594 | 0.2715 | 781.6949 | 0.143993 | -363.792774 | -363.786411 | -363.785467 | -363.823068 | 25.626 | -1,607.204289 | -1,618.320611 | -1,627.804154 | -1,492.463641 |
gdb_123466 | C(C1CO1)C1=NOC=C1 | 5.16077 | 0.93927 | 0.8313 | 1.9658 | 70.5 | -0.2622 | -0.0088 | 0.2535 | 1,328.8494 | 0.124812 | -437.856047 | -437.848397 | -437.847452 | -437.889435 | 27.854 | -1,606.727382 | -1,616.147547 | -1,625.036839 | -1,497.916066 |
gdb_59035 | CC(C)C1=CCOC1=O | 2.73518 | 1.29071 | 1.09119 | 4.2579 | 78.42 | -0.2651 | -0.0369 | 0.2282 | 1,199.1625 | 0.15921 | -423.089137 | -423.080319 | -423.079375 | -423.122661 | 32.856 | -1,901.255006 | -1,912.608526 | -1,923.277434 | -1,772.780696 |
gdb_124502 | Cc1cc([nH]n1)C(C)C | 4.00967 | 0.90709 | 0.88699 | 2.4065 | 86.28 | -0.227 | 0.0329 | 0.26 | 1,462.3825 | 0.182823 | -383.313941 | -383.304126 | -383.303181 | -383.349273 | 35.826 | -2,017.779662 | -2,030.284662 | -2,042.138934 | -1,876.96476 |
gdb_20804 | CCc1c(cn[nH]1)O | 3.12564 | 1.83502 | 1.26008 | 1.3152 | 67.2 | -0.2046 | 0.0263 | 0.2309 | 965.0519 | 0.131525 | -379.941971 | -379.933825 | -379.93288 | -379.975849 | 29.08 | -1,552.222578 | -1,561.330871 | -1,570.220791 | -1,446.108296 |
gdb_69417 | CC12CC1C(CC#C)C2 | 4.35157 | 0.89073 | 0.81066 | 1.0019 | 88.94 | -0.2425 | 0.0598 | 0.3023 | 1,472.9948 | 0.181197 | -349.899797 | -349.890543 | -349.889599 | -349.933771 | 35.685 | -2,055.451538 | -2,068.309825 | -2,080.164725 | -1,914.400692 |
gdb_104738 | COC1(CO)CC1(C)C | 2.20924 | 1.36699 | 1.00068 | 1.4321 | 83.3 | -0.2386 | 0.0694 | 0.3081 | 1,305.4526 | 0.202217 | -425.399811 | -425.388704 | -425.38776 | -425.435601 | 40.673 | -2,095.520497 | -2,108.991861 | -2,122.032753 | -1,941.726199 |
gdb_37682 | C1C2C3C4C2C11CN4C31 | 3.28192 | 2.37619 | 1.97826 | 1.6771 | 77.81 | -0.2209 | 0.0716 | 0.2925 | 777.0691 | 0.151346 | -364.675226 | -364.669851 | -364.668907 | -364.704455 | 24.723 | -1,766.269663 | -1,778.895771 | -1,788.971683 | -1,641.989623 |
gdb_28000 | c1c(nc(n1C=O)O)N | 4.07225 | 1.24692 | 0.95544 | 4.002 | 69.51 | -0.1985 | -0.0442 | 0.1544 | 1,135.5118 | 0.102298 | -470.06667 | -470.059018 | -470.058074 | -470.098588 | 29.102 | -1,441.686867 | -1,449.327417 | -1,457.031345 | -1,344.707861 |
gdb_20251 | C1C2C3C4OC1C4N23 | 3.69227 | 3.11366 | 2.45564 | 0.4929 | 61.58 | -0.2392 | 0.0556 | 0.2948 | 625.3126 | 0.122369 | -362.600668 | -362.59574 | -362.594796 | -362.629361 | 21.21 | -1,486.998665 | -1,497.238357 | -1,505.535908 | -1,384.624336 |
gdb_27592 | C#Cc1ccnc(n1)N | 3.62527 | 1.27397 | 0.94299 | 0.5907 | 82.34 | -0.2286 | -0.0519 | 0.1767 | 1,161.4859 | 0.102515 | -395.764583 | -395.75695 | -395.756006 | -395.79655 | 29.271 | -1,525.476262 | -1,533.129989 | -1,540.833917 | -1,429.040051 |
gdb_14072 | CC1NC11CCC1=O | 3.50115 | 1.6742 | 1.3604 | 2.0863 | 70.9 | -0.2425 | -0.0281 | 0.2145 | 954.9901 | 0.141549 | -363.852771 | -363.844885 | -363.843941 | -363.885087 | 29.146 | -1,644.852946 | -1,655.013572 | -1,664.497115 | -1,531.381121 |
gdb_76893 | OC1C2COC(O2)C1O | 2.44588 | 1.921 | 1.61896 | 0.6517 | 61.48 | -0.2635 | 0.065 | 0.3285 | 891.7449 | 0.138819 | -496.099128 | -496.092291 | -496.091347 | -496.130194 | 28.021 | -1,634.515363 | -1,645.333618 | -1,654.816534 | -1,517.35755 |
gdb_124197 | CC#CCn1ccnn1 | 5.00869 | 0.79721 | 0.72152 | 5.1923 | 78.96 | -0.2557 | 0.0015 | 0.2572 | 1,548.0909 | 0.124487 | -396.900684 | -396.891869 | -396.890925 | -396.936992 | 29.936 | -1,610.538244 | -1,619.227361 | -1,628.117281 | -1,503.455088 |
gdb_56807 | CC(C#C)C1C(C)C1C | 2.22468 | 1.23414 | 0.92234 | 0.756 | 91.67 | -0.2522 | 0.0557 | 0.3078 | 1,384.1718 | 0.20299 | -351.116398 | -351.105517 | -351.104573 | -351.152125 | 40.265 | -2,191.027995 | -2,204.64243 | -2,217.683322 | -2,037.706211 |
gdb_40085 | C1NC11CC2OCC=C12 | 4.0723 | 1.26507 | 1.08096 | 2.1804 | 80.15 | -0.2271 | -0.0082 | 0.2188 | 1,128.597 | 0.148956 | -401.882149 | -401.874757 | -401.873812 | -401.913991 | 29.147 | -1,759.439855 | -1,770.79965 | -1,780.874935 | -1,636.543472 |
gdb_4079 | C1CNC=CC1=NO | 4.60998 | 1.51082 | 1.18087 | 2.8095 | 74.1 | -0.1886 | -0.0087 | 0.1798 | 981.4502 | 0.132846 | -379.899988 | -379.892766 | -379.891822 | -379.931208 | 27.957 | -1,525.877867 | -1,535.565979 | -1,544.456526 | -1,418.095666 |
gdb_28354 | Cc1cnc(c(=O)[nH]1)N | 3.21506 | 1.40501 | 0.98403 | 2.0823 | 79.57 | -0.194 | -0.0273 | 0.1667 | 1,156.1049 | 0.126257 | -434.150281 | -434.142091 | -434.141147 | -434.182699 | 31.268 | -1,630.486755 | -1,639.567438 | -1,648.457358 | -1,520.706566 |
gdb_102673 | CCC(CC)OCC#C | 1.78873 | 1.08086 | 0.72459 | 1.2235 | 88.83 | -0.2473 | 0.0334 | 0.2807 | 1,641.7397 | 0.201608 | -388.253255 | -388.241731 | -388.240786 | -388.291344 | 40.701 | -2,140.231141 | -2,153.441461 | -2,166.481725 | -1,988.13551 |
gdb_105982 | CC12C3C4C1C2(CO)N34 | 2.73778 | 1.58667 | 1.21885 | 2.3793 | 74.85 | -0.2142 | 0.0594 | 0.2736 | 1,061.7057 | 0.146514 | -401.823935 | -401.81573 | -401.814786 | -401.856799 | 31.301 | -1,722.910046 | -1,733.759676 | -1,743.835588 | -1,600.654977 |
gdb_14770 | CCCCCOC=O | 9.4164 | 0.56773 | 0.5578 | 4.2598 | 74.04 | -0.2763 | 0.0102 | 0.2865 | 1,980.8801 | 0.175171 | -386.173369 | -386.163493 | -386.162549 | -386.209771 | 33.318 | -1,857.616775 | -1,869.194316 | -1,880.456848 | -1,726.704593 |
gdb_30177 | CC1CC2=C(OC=C2)O1 | 4.32397 | 1.30049 | 1.05583 | 2.0383 | 74.3 | -0.1851 | 0.036 | 0.2211 | 1,125.815 | 0.137542 | -421.849612 | -421.842144 | -421.8412 | -421.882081 | 28.781 | -1,751.293533 | -1,761.717085 | -1,771.200001 | -1,635.528162 |
gdb_42676 | O=C1C2C3OC2(C#N)C13 | 2.84751 | 1.64777 | 1.2059 | 3.5777 | 63.47 | -0.261 | -0.0342 | 0.2268 | 955.2896 | 0.076649 | -435.403831 | -435.39717 | -435.396225 | -435.435175 | 25.29 | -1,323.643012 | -1,330.129572 | -1,336.646881 | -1,240.290991 |
gdb_121262 | CCOC1CCN2CC12 | 3.95048 | 0.93853 | 0.83963 | 1.8812 | 82.4 | -0.2292 | 0.0825 | 0.3116 | 1,463.347 | 0.195075 | -404.324854 | -404.315889 | -404.314945 | -404.359164 | 33.767 | -2,036.555987 | -2,050.482921 | -2,062.930817 | -1,888.466373 |
gdb_11180 | O=C1CNC(C1)C#C | 3.64127 | 1.57917 | 1.43533 | 2.5975 | 66.15 | -0.2428 | -0.0217 | 0.2212 | 906.4205 | 0.118777 | -362.643539 | -362.636137 | -362.635193 | -362.67547 | 27.761 | -1,513.900603 | -1,522.587838 | -1,530.885389 | -1,413.558149 |
gdb_117172 | CCOC(=N)C(C)OC | 2.95668 | 0.85414 | 0.77217 | 1.5053 | 80.75 | -0.2559 | 0.0323 | 0.2882 | 1,621.5515 | 0.191642 | -441.492669 | -441.481638 | -441.480694 | -441.529431 | 38.718 | -2,005.185557 | -2,017.81543 | -2,030.263326 | -1,858.378571 |
gdb_99362 | C(C#N)NCC(=O)CO | 5.33313 | 0.63191 | 0.5961 | 3.9521 | 70.05 | -0.2573 | -0.0458 | 0.2115 | 1,783.5761 | 0.134032 | -455.150755 | -455.140803 | -455.139859 | -455.187366 | 33.903 | -1,642.712513 | -1,651.576078 | -1,661.058994 | -1,528.930071 |
gdb_129177 | N=C1NC2=C(ON=N2)O1 | 3.28852 | 1.37069 | 0.96904 | 2.4673 | 68.74 | -0.2293 | -0.0989 | 0.1304 | 1,076.8855 | 0.065945 | -484.873271 | -484.865926 | -484.864982 | -484.905499 | 26.385 | -1,172.065703 | -1,177.232612 | -1,183.157552 | -1,095.02956 |
gdb_78586 | CC12C3C1C(O)C2C3O | 2.47259 | 1.53814 | 1.21985 | 2.6644 | 74.82 | -0.24 | 0.0634 | 0.3035 | 1,086.1233 | 0.158495 | -422.968654 | -422.960167 | -422.959223 | -423.001178 | 33.311 | -1,825.650839 | -1,837.212065 | -1,847.880973 | -1,696.54902 |
gdb_42959 | O=C1C2NC2C2OCC12 | 2.69463 | 1.8974 | 1.3669 | 2.5414 | 67.48 | -0.2378 | -0.0326 | 0.2053 | 929.1341 | 0.126406 | -437.853776 | -437.847026 | -437.846082 | -437.885029 | 26.57 | -1,605.302309 | -1,615.287232 | -1,624.177152 | -1,495.151262 |
gdb_81203 | CC1N2CC11NC(=O)C21 | 3.35199 | 1.37433 | 1.25717 | 3.6811 | 74.62 | -0.2338 | -0.0167 | 0.2171 | 1,045.4617 | 0.135857 | -417.866597 | -417.859107 | -417.858163 | -417.89833 | 29.74 | -1,601.076663 | -1,611.485783 | -1,620.968699 | -1,484.489256 |
gdb_132150 | CC1=COC(F)=CC1=N | 3.22569 | 1.32457 | 0.9444 | 1.4029 | 72.34 | -0.2263 | -0.0226 | 0.2037 | 1,154.4478 | 0.112791 | -461.945168 | -461.937509 | -461.936565 | -461.977371 | 29.016 | -1,566.091782 | -1,574.617746 | -1,582.91467 | -1,463.309572 |
gdb_112562 | COC1CC(C)(C)C1C | 2.41489 | 1.19987 | 1.04924 | 0.9641 | 89.62 | -0.2424 | 0.0795 | 0.3219 | 1,350.2983 | 0.226465 | -389.484463 | -389.473692 | -389.472748 | -389.519484 | 40.636 | -2,284.973622 | -2,300.433561 | -2,314.660445 | -2,117.581831 |
gdb_70100 | CC12OC1C=CC21CC1 | 2.45435 | 1.89752 | 1.33124 | 1.8956 | 80.52 | -0.2323 | 0.0037 | 0.2359 | 1,013.9646 | 0.159174 | -385.870655 | -385.862813 | -385.861869 | -385.902447 | 31.722 | -1,900.831438 | -1,912.798034 | -1,923.466942 | -1,771.526305 |
gdb_80346 | NC12C(O)C1NC2C#N | 2.22514 | 1.54253 | 1.3586 | 6.4964 | 69.16 | -0.2293 | 0.0101 | 0.2394 | 1,024.6592 | 0.124667 | -434.009759 | -434.001338 | -434.000393 | -434.042551 | 31.98 | -1,542.307935 | -1,551.243664 | -1,560.132956 | -1,432.762434 |
gdb_14889 | C1COCC=C1C#N | 4.99918 | 1.42465 | 1.15131 | 3.4599 | 69.8 | -0.2667 | -0.0433 | 0.2234 | 985.2667 | 0.120684 | -362.686022 | -362.679054 | -362.678109 | -362.717327 | 25.828 | -1,540.559068 | -1,549.518641 | -1,557.815565 | -1,439.823793 |
gdb_131765 | C(c1c(non1)C=O)O | 2.49354 | 1.64547 | 1.03023 | 1.6865 | 61.64 | -0.2896 | -0.1042 | 0.1853 | 1,057.1796 | 0.088911 | -489.843814 | -489.836279 | -489.835335 | -489.876273 | 26.921 | -1,314.11366 | -1,320.939075 | -1,328.050007 | -1,224.211701 |
gdb_14493 | CC1(C#N)C2CC1N2 | 3.56512 | 2.06563 | 1.54497 | 3.7228 | 69.2 | -0.256 | 0.0198 | 0.2758 | 834.9118 | 0.13168 | -342.725609 | -342.718537 | -342.717592 | -342.756637 | 27.174 | -1,553.129328 | -1,562.912193 | -1,571.802113 | -1,445.482669 |
gdb_107125 | CCC12CC1C1(C)OC21 | 3.45618 | 1.11157 | 1.07173 | 1.9232 | 82.65 | -0.221 | 0.0705 | 0.2915 | 1,272.4309 | 0.180537 | -387.02788 | -387.018853 | -387.017909 | -387.061338 | 35.016 | -1,999.14892 | -2,012.149024 | -2,024.003924 | -1,857.518256 |
gdb_80713 | OC1C2CC(C=C2)C1=O | 2.44558 | 1.96404 | 1.56071 | 2.2784 | 71.61 | -0.2306 | -0.0272 | 0.2035 | 909.7747 | 0.137985 | -421.845906 | -421.838877 | -421.837933 | -421.877081 | 28.541 | -1,748.967984 | -1,759.667013 | -1,769.149929 | -1,632.390617 |
gdb_108448 | COC12CNC1CC2=O | 2.25141 | 1.73862 | 1.23533 | 2.5043 | 72.34 | -0.2221 | -0.0288 | 0.1933 | 1,063.1237 | 0.14635 | -439.043609 | -439.034889 | -439.033945 | -439.077356 | 31.996 | -1,724.081605 | -1,734.607441 | -1,744.683353 | -1,602.124603 |
gdb_20582 | Cc1c(onc1O)C | 3.3029 | 2.01283 | 1.27036 | 2.1771 | 64.09 | -0.2407 | 0.0062 | 0.2469 | 923.7612 | 0.117841 | -399.814702 | -399.806563 | -399.805619 | -399.847798 | 28.672 | -1,484.631073 | -1,492.855206 | -1,501.152758 | -1,384.763643 |
gdb_75294 | CC1=CCC2CC(=O)N12 | 2.28345 | 1.9549 | 1.16632 | 2.9925 | 78.56 | -0.2125 | 0.0024 | 0.215 | 1,062.5801 | 0.148525 | -401.983628 | -401.97571 | -401.974766 | -402.016153 | 30.232 | -1,823.11884 | -1,834.148566 | -1,844.224478 | -1,700.651046 |
gdb_84459 | CC1C=CC2(CN12)C#C | 3.9842 | 1.21229 | 1.07086 | 1.647 | 84.73 | -0.2253 | 0.0031 | 0.2283 | 1,165.3907 | 0.146816 | -364.758151 | -364.749898 | -364.748954 | -364.790523 | 32.564 | -1,818.305846 | -1,829.125984 | -1,839.201896 | -1,695.998067 |
gdb_65305 | CC1(CC11CCC1)C=O | 2.95948 | 1.15385 | 1.01955 | 3.2566 | 84.7 | -0.2423 | -0.0139 | 0.2284 | 1,269.0516 | 0.181049 | -387.086052 | -387.076724 | -387.07578 | -387.120186 | 34.936 | -2,035.652374 | -2,048.463597 | -2,060.318497 | -1,894.445906 |
gdb_43086 | O=C1C2OC3CC1NC23 | 2.67662 | 2.06522 | 1.75721 | 4.0934 | 66.66 | -0.228 | -0.0257 | 0.2024 | 834.5041 | 0.127869 | -437.879415 | -437.873385 | -437.872441 | -437.909671 | 25.18 | -1,621.391012 | -1,631.827742 | -1,640.717662 | -1,510.614338 |
gdb_26249 | Cc1ncc(o1)N(C)C | 3.82654 | 1.10965 | 0.88705 | 2.5999 | 81.62 | -0.1869 | 0.0256 | 0.2125 | 1,338.2025 | 0.158756 | -419.239625 | -419.230192 | -419.229248 | -419.274077 | 33.731 | -1,834.812471 | -1,845.779445 | -1,856.448353 | -1,706.560299 |
gdb_118995 | CC1(OCCO1)CCO | 2.61453 | 1.1284 | 0.9854 | 2.1488 | 74.29 | -0.2506 | 0.0815 | 0.3321 | 1,310.8679 | 0.18105 | -461.364807 | -461.354931 | -461.353987 | -461.400088 | 35.789 | -1,937.221939 | -1,949.688033 | -1,961.542933 | -1,796.223177 |
gdb_122454 | CCCCC1CC1C#N | 3.46874 | 0.6627 | 0.59237 | 4.1943 | 88.05 | -0.2835 | 0.0322 | 0.3158 | 1,929.91 | 0.193529 | -367.229566 | -367.219327 | -367.218383 | -367.266039 | 36.686 | -2,113.437762 | -2,126.565878 | -2,139.013774 | -1,966.961473 |
gdb_130603 | O=C1C=CON=NC1=O | 3.54932 | 0.8623 | 0.71121 | 4.456 | 56 | -0.2675 | -0.1129 | 0.1546 | 1,428.9005 | 0.061177 | -488.758762 | -488.749074 | -488.74813 | -488.800256 | 28.841 | -1,261.085385 | -1,264.782668 | -1,270.707608 | -1,190.223931 |
gdb_51365 | O=CCC1C2C3NC3C12 | 4.18517 | 0.95062 | 0.88366 | 4.5144 | 76.24 | -0.2137 | -0.0116 | 0.2021 | 1,323.4856 | 0.146544 | -401.854589 | -401.846504 | -401.84556 | -401.888694 | 30.484 | -1,742.145707 | -1,753.070638 | -1,763.14655 | -1,620.669377 |
gdb_64435 | CC1(O)CCOC=NC1 | 2.64651 | 1.4557 | 1.18013 | 1.8301 | 76.08 | -0.2378 | 0.0194 | 0.2572 | 1,120.0829 | 0.170842 | -440.292295 | -440.283222 | -440.282278 | -440.325898 | 34.411 | -1,879.791688 | -1,891.873119 | -1,903.135023 | -1,744.373364 |
gdb_70956 | OC12CC3(C1)OC(=N)C23 | 3.47418 | 1.41624 | 1.21358 | 3.2825 | 71.61 | -0.2629 | 0.0054 | 0.2684 | 1,021.9105 | 0.123397 | -437.752611 | -437.745206 | -437.744262 | -437.784259 | 29.494 | -1,541.820361 | -1,551.394266 | -1,560.284186 | -1,431.91718 |
gdb_37382 | C1C2C3CC4C(O3)C4N12 | 2.9286 | 2.06817 | 1.88323 | 2.0225 | 72.58 | -0.2185 | 0.0871 | 0.3056 | 830.5177 | 0.15213 | -401.908472 | -401.902636 | -401.901692 | -401.938228 | 25.859 | -1,775.957774 | -1,788.293973 | -1,798.369885 | -1,651.752408 |
gdb_37616 | C1C2C3C4C1C=CC2N34 | 2.85914 | 2.30904 | 2.05272 | 1.815 | 76.79 | -0.2206 | 0.0112 | 0.2318 | 793.8208 | 0.152756 | -364.784653 | -364.779129 | -364.778185 | -364.814031 | 25.131 | -1,834.93609 | -1,847.4687 | -1,857.544612 | -1,710.749549 |
gdb_17838 | [O-]C(=O)C1C2C[NH2+]C12 | 4.19301 | 1.76302 | 1.534 | 6.5074 | 60.71 | -0.2424 | 0.0231 | 0.2655 | 834.034 | 0.120897 | -399.785525 | -399.77906 | -399.778116 | -399.816312 | 24.894 | -1,466.322243 | -1,475.596826 | -1,483.894378 | -1,365.005895 |
gdb_5914 | CC(C)(CC#C)C=O | 3.33291 | 1.36031 | 1.22881 | 2.2844 | 73.63 | -0.2524 | -0.0249 | 0.2275 | 1,057.678 | 0.149507 | -347.789926 | -347.780394 | -347.77945 | -347.823891 | 34.47 | -1,754.021314 | -1,764.038241 | -1,774.11478 | -1,635.206878 |
gdb_10591 | CN1CC1(C=O)C#C | 3.09064 | 1.77343 | 1.3639 | 1.0252 | 70.28 | -0.2431 | -0.0467 | 0.1964 | 928.0231 | 0.115595 | -362.599828 | -362.591497 | -362.590553 | -362.632218 | 30.313 | -1,486.471557 | -1,494.575836 | -1,502.873387 | -1,386.41713 |
gdb_17617 | CN(C)C(=O)C1CC1 | 3.98201 | 1.39715 | 1.14035 | 3.3667 | 74.76 | -0.2326 | 0.0303 | 0.2629 | 1,102.3409 | 0.164818 | -365.079674 | -365.070447 | -365.069502 | -365.114566 | 32.129 | -1,786.894001 | -1,797.990243 | -1,808.659151 | -1,661.667677 |
gdb_122831 | CCCNCC(=O)OC | 3.96981 | 0.6219 | 0.58874 | 1.4496 | 80.27 | -0.2237 | 0.0153 | 0.239 | 1,998.861 | 0.192387 | -441.512913 | -441.501747 | -441.500803 | -441.550878 | 38.12 | -2,017.888849 | -2,030.434009 | -2,042.881905 | -1,871.836757 |
gdb_95787 | CC1OCCC(O)C1=O | 2.27716 | 1.6432 | 1.02008 | 2.2785 | 71.97 | -0.246 | -0.0342 | 0.2118 | 1,166.5816 | 0.15889 | -460.189784 | -460.18107 | -460.180126 | -460.223039 | 33.076 | -1,827.736052 | -1,839.154205 | -1,849.823113 | -1,698.836918 |
gdb_125330 | Cc1cn2cnoc2n1 | 5.45794 | 1.31475 | 1.06651 | 4.3123 | 70.21 | -0.2318 | -0.0261 | 0.2057 | 1,059.1248 | 0.102819 | -432.87263 | -432.865796 | -432.864852 | -432.903927 | 25.869 | -1,456.600874 | -1,464.755353 | -1,472.459281 | -1,359.488208 |
gdb_62135 | CC(CCC=O)CC#C | 5.68586 | 0.55516 | 0.5279 | 2.1967 | 86.57 | -0.2511 | -0.0228 | 0.2283 | 2,035.9769 | 0.178573 | -387.073947 | -387.063053 | -387.062109 | -387.111199 | 38.288 | -2,028.056377 | -2,039.884922 | -2,051.739822 | -1,888.806483 |
gdb_125720 | Cc1nc(on1)C(=N)N | 4.26195 | 1.1261 | 0.89672 | 4.2428 | 71.09 | -0.2541 | -0.0524 | 0.2017 | 1,246.4296 | 0.113176 | -450.144625 | -450.136275 | -450.135331 | -450.17791 | 30.314 | -1,478.333393 | -1,486.424494 | -1,494.721418 | -1,375.474628 |
gdb_14024 | COC1CC11CCC1 | 3.29322 | 1.58284 | 1.3153 | 1.1219 | 75.89 | -0.2327 | 0.0789 | 0.3116 | 1,028.3402 | 0.176365 | -348.964881 | -348.956481 | -348.955537 | -348.99787 | 31.259 | -1,863.464532 | -1,875.968903 | -1,887.231435 | -1,730.666684 |
gdb_52463 | C(COC=O)COC=O | 6.95102 | 0.45059 | 0.44038 | 4.2855 | 68.96 | -0.2887 | -0.0041 | 0.2846 | 2,310.0811 | 0.133125 | -496.136478 | -496.126458 | -496.125513 | -496.174546 | 32.421 | -1,657.952824 | -1,666.773718 | -1,676.256007 | -1,545.188829 |
gdb_15070 | CCC(C=O)C1CO1 | 3.04264 | 1.51606 | 1.13713 | 2.6258 | 67.95 | -0.2523 | -0.0273 | 0.225 | 1,083.7481 | 0.151402 | -384.926168 | -384.917284 | -384.916339 | -384.960347 | 31.087 | -1,702.838543 | -1,713.261467 | -1,723.337379 | -1,583.902369 |
gdb_87037 | [NH3+]C1CC1(C#N)C([O-])=O | 1.5094 | 1.30316 | 0.84506 | 7.6207 | 80.15 | -0.1936 | -0.0312 | 0.1624 | 1,378.6651 | 0.105265 | -453.891206 | -453.882439 | -453.881495 | -453.925725 | 31.208 | -1,480.185799 | -1,488.015857 | -1,496.312781 | -1,378.46157 |
gdb_113249 | CCN1CC1(C)CC#N | 4.35453 | 0.80108 | 0.75981 | 3.9177 | 84.35 | -0.241 | 0.0345 | 0.2755 | 1,567.9043 | 0.180626 | -383.266629 | -383.256409 | -383.255465 | -383.302217 | 36.993 | -1,988.090957 | -2,000.341815 | -2,012.196715 | -1,847.436697 |
gdb_36816 | C#CCCOCCC#C | 11.0622 | 0.4552 | 0.44202 | 0.5291 | 85.26 | -0.2626 | 0.0477 | 0.3103 | 2,363.4584 | 0.155221 | -385.814285 | -385.803605 | -385.802661 | -385.851355 | 37.138 | -1,865.458755 | -1,875.644481 | -1,886.313389 | -1,739.465616 |
gdb_39918 | C1NC11C=CC2CC1C2 | 3.1663 | 1.57647 | 1.38073 | 1.7277 | 84.24 | -0.2249 | 0.0146 | 0.2396 | 1,013.4989 | 0.174391 | -365.981725 | -365.974729 | -365.973784 | -366.012727 | 29.715 | -1,958.257924 | -1,971.643946 | -1,982.905222 | -1,821.719495 |
gdb_32373 | CCc1cc([nH]c1)C#N | 4.49343 | 0.88594 | 0.77947 | 4.5947 | 85.56 | -0.2276 | -0.0211 | 0.2065 | 1,451.4223 | 0.1376 | -380.935881 | -380.927278 | -380.926333 | -380.970099 | 31.362 | -1,781.22885 | -1,790.940179 | -1,800.422467 | -1,666.456826 |
gdb_32980 | Cn1cccc1COC | 3.23814 | 1.04995 | 0.80491 | 2.9586 | 83.67 | -0.1919 | 0.0498 | 0.2417 | 1,441.8973 | 0.170493 | -403.167309 | -403.157576 | -403.156631 | -403.203341 | 34.041 | -1,938.037701 | -1,949.705604 | -1,960.96688 | -1,804.399619 |
gdb_120942 | COCC1OC2CC12C | 2.85228 | 1.07244 | 0.91654 | 1.3388 | 79.33 | -0.2307 | 0.0703 | 0.301 | 1,379.6838 | 0.180498 | -424.172426 | -424.162807 | -424.161863 | -424.207401 | 35.055 | -1,953.176983 | -1,965.804974 | -1,977.659874 | -1,812.242227 |
gdb_85170 | CC1CC(=O)N1C1CC1 | 2.22268 | 1.55503 | 1.00871 | 3.5912 | 80.92 | -0.2339 | 0.036 | 0.2699 | 1,220.7312 | 0.170698 | -403.163043 | -403.15404 | -403.153096 | -403.197496 | 33.399 | -1,935.360748 | -1,947.486732 | -1,958.748636 | -1,800.731829 |
gdb_100757 | CCC(C)C(C)C(C)O | 2.72265 | 0.88744 | 0.78003 | 1.3915 | 92.55 | -0.2624 | 0.068 | 0.3304 | 1,661.7433 | 0.249649 | -390.702819 | -390.69089 | -390.689945 | -390.739586 | 44.489 | -2,421.651357 | -2,438.161747 | -2,453.573995 | -2,241.984235 |
gdb_48161 | C1CC(C1)OC(=O)C=O | 3.80178 | 0.9118 | 0.79828 | 2.0487 | 70.68 | -0.2635 | -0.0835 | 0.18 | 1,426.9085 | 0.13435 | -458.983316 | -458.974467 | -458.973523 | -459.018356 | 30.907 | -1,698.518143 | -1,708.074478 | -1,717.557394 | -1,584.110075 |
gdb_122015 | CCCOC(C)COC | 4.6169 | 0.54526 | 0.50825 | 0.2177 | 88.07 | -0.2476 | 0.0881 | 0.3357 | 2,285.6585 | 0.225351 | -426.617136 | -426.605048 | -426.604104 | -426.65616 | 41.442 | -2,231.551271 | -2,246.184153 | -2,260.411037 | -2,066.415375 |
gdb_18650 | O=C1C=CCC2CC12 | 3.2753 | 2.26912 | 1.53586 | 3.8825 | 71.01 | -0.2338 | -0.0432 | 0.1906 | 829.322 | 0.132767 | -346.631699 | -346.625225 | -346.624281 | -346.662205 | 25.596 | -1,655.075068 | -1,665.233811 | -1,674.124359 | -1,547.461039 |
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