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_34340 | C#CC12OCC1N1CC21 | 3.09828 | 1.60823 | 1.32157 | 0.3999 | 74.65 | -0.2383 | 0.0028 | 0.2411 | 978.2085 | 0.123812 | -400.624668 | -400.617426 | -400.616482 | -400.656089 | 29.029 | -1,598.21083 | -1,607.887646 | -1,616.777566 | -1,488.421228 |
gdb_98824 | OCC(=O)C1COC1=N | 3.0828 | 1.12369 | 0.90432 | 3.0428 | 66.93 | -0.2735 | -0.0416 | 0.2319 | 1,253.9136 | 0.123053 | -475.028044 | -475.019331 | -475.018387 | -475.062481 | 30.912 | -1,577.981195 | -1,586.73369 | -1,595.62361 | -1,469.572112 |
gdb_94502 | CC1CCC1C#CC=O | 3.76205 | 0.76124 | 0.67615 | 3.9308 | 88.74 | -0.2611 | -0.0567 | 0.2043 | 1,663.1352 | 0.157616 | -385.864023 | -385.854316 | -385.853372 | -385.900606 | 33.915 | -1,896.669798 | -1,907.46609 | -1,918.134998 | -1,770.371061 |
gdb_8577 | CC1CC2CC(C2)C1 | 3.66185 | 1.77005 | 1.53871 | 0.1212 | 80.84 | -0.2722 | 0.0797 | 0.3519 | 950.9723 | 0.20385 | -313.078286 | -313.071109 | -313.070165 | -313.109181 | 29.846 | -2,070.960423 | -2,086.009971 | -2,098.458494 | -1,923.733634 |
gdb_41119 | C1OC2C3C4N3C=NC124 | 3.663 | 2.0152 | 1.62367 | 0.6935 | 66.95 | -0.2488 | -0.0236 | 0.2252 | 809.4552 | 0.114882 | -416.71641 | -416.710611 | -416.709667 | -416.746245 | 24.271 | -1,507.175589 | -1,516.868721 | -1,525.165645 | -1,402.768132 |
gdb_124682 | CC(C=O)N1N=CN=N1 | 3.99236 | 1.0883 | 1.00851 | 2.5505 | 67.35 | -0.2777 | -0.0493 | 0.2284 | 1,171.8236 | 0.112389 | -450.117465 | -450.109265 | -450.108321 | -450.151686 | 28.168 | -1,461.290248 | -1,469.475476 | -1,477.7724 | -1,359.018832 |
gdb_17065 | COC1C2OC1C2C | 3.95205 | 1.50516 | 1.29059 | 2.743 | 68.82 | -0.2332 | 0.0817 | 0.3149 | 1,012.8576 | 0.152258 | -384.851314 | -384.843315 | -384.84237 | -384.883803 | 29.556 | -1,655.866984 | -1,666.845254 | -1,676.921166 | -1,535.870321 |
gdb_5689 | c1c[nH]c2c1NCC2 | 4.71865 | 2.03605 | 1.45932 | 1.9035 | 71.48 | -0.1642 | 0.0492 | 0.2134 | 834.3308 | 0.135056 | -342.807769 | -342.801406 | -342.800462 | -342.837974 | 25.371 | -1,604.685468 | -1,614.913237 | -1,623.803784 | -1,496.522369 |
gdb_23962 | c1[nH]c(c(n1)C#N)C#N | 2.03888 | 1.91687 | 0.98799 | 7.0888 | 71.71 | -0.2768 | -0.0786 | 0.1982 | 1,062.1287 | 0.068714 | -410.651788 | -410.644757 | -410.643812 | -410.683741 | 25.098 | -1,306.434832 | -1,311.800034 | -1,317.724347 | -1,229.738172 |
gdb_80579 | CC(=O)C1OC2C(O)C12 | 2.83185 | 1.41869 | 1.24137 | 4.2494 | 68.29 | -0.2333 | -0.035 | 0.1983 | 1,066.8601 | 0.133831 | -458.925066 | -458.916575 | -458.915631 | -458.958692 | 31.442 | -1,661.965744 | -1,671.746727 | -1,681.229643 | -1,546.670378 |
gdb_18584 | OC1CC2OC=NC12 | 3.83957 | 2.15035 | 1.70626 | 1.9502 | 59.84 | -0.252 | 0.0017 | 0.2538 | 764.7843 | 0.120886 | -399.79688 | -399.790544 | -399.7896 | -399.827436 | 24.614 | -1,473.447608 | -1,482.803139 | -1,491.100691 | -1,371.986305 |
gdb_52227 | O=CNCC1CN1C=O | 3.72502 | 0.86652 | 0.76888 | 1.589 | 71.73 | -0.256 | -0.0085 | 0.2476 | 1,443.0018 | 0.135237 | -455.156848 | -455.147597 | -455.146653 | -455.192645 | 31.786 | -1,646.535925 | -1,655.839374 | -1,665.32229 | -1,532.242691 |
gdb_98727 | OCC(=O)C1NC1C#C | 2.34525 | 1.21239 | 0.99424 | 3.9121 | 72.32 | -0.2602 | -0.0367 | 0.2235 | 1,225.1522 | 0.121757 | -437.828719 | -437.819617 | -437.818672 | -437.863138 | 33.05 | -1,589.578816 | -1,598.087838 | -1,606.97713 | -1,481.414462 |
gdb_42826 | O=C1C2CC1C1CN1C2 | 2.57408 | 1.82339 | 1.65207 | 1.8561 | 74.68 | -0.2347 | -0.0172 | 0.2174 | 915.9302 | 0.150216 | -401.926942 | -401.920116 | -401.919172 | -401.957897 | 28.026 | -1,787.547865 | -1,799.262831 | -1,809.338743 | -1,664.094882 |
gdb_26807 | C(#N)c1nc(c(o1)N)O | 3.72847 | 1.17644 | 0.89529 | 5.6276 | 71.7 | -0.2104 | -0.0529 | 0.1575 | 1,172.8559 | 0.077852 | -468.838657 | -468.830611 | -468.829666 | -468.871295 | 28.832 | -1,298.949278 | -1,304.565483 | -1,311.082792 | -1,215.79304 |
gdb_87144 | CC1NC1(C)C1(O)CC1 | 2.80567 | 1.23225 | 1.06143 | 2.2207 | 82.5 | -0.2305 | 0.0655 | 0.296 | 1,257.7138 | 0.192462 | -404.31233 | -404.302373 | -404.301429 | -404.347259 | 38.18 | -2,028.697064 | -2,042.00151 | -2,054.449406 | -1,880.995878 |
gdb_96404 | CC1OCOCC1C#C | 2.07981 | 1.71184 | 1.20167 | 1.8563 | 76.89 | -0.2512 | 0.0501 | 0.3013 | 1,106.5849 | 0.158966 | -422.996522 | -422.987899 | -422.986955 | -423.029492 | 33.086 | -1,843.13826 | -1,854.614145 | -1,865.283053 | -1,714.31631 |
gdb_22276 | CC(=NO)C1CC(=O)N1 | 3.72921 | 0.92026 | 0.81802 | 3.9374 | 72.91 | -0.2478 | -0.0035 | 0.2443 | 1,387.5372 | 0.133929 | -455.126411 | -455.116975 | -455.116031 | -455.162001 | 33.49 | -1,627.436434 | -1,636.623793 | -1,646.106709 | -1,513.013305 |
gdb_27108 | Cc1ccoc1OC=O | 3.11372 | 1.19008 | 0.89955 | 3.763 | 69.56 | -0.2291 | -0.011 | 0.2182 | 1,237.5039 | 0.111299 | -457.811723 | -457.803271 | -457.802327 | -457.84627 | 29.463 | -1,591.184611 | -1,599.212962 | -1,607.509886 | -1,489.838143 |
gdb_57695 | CC(O)(CCC#C)C#N | 3.14085 | 0.82578 | 0.75684 | 2.7644 | 78.63 | -0.2707 | 0.0121 | 0.2828 | 1,525.7902 | 0.144015 | -401.929107 | -401.918775 | -401.917831 | -401.964602 | 37.332 | -1,788.906422 | -1,798.421341 | -1,808.497253 | -1,668.30233 |
gdb_51174 | O=CCC12CC1OCC2 | 3.84542 | 0.99806 | 0.89702 | 1.6346 | 75.32 | -0.2317 | -0.0235 | 0.2082 | 1,308.6132 | 0.158872 | -423.021875 | -423.013422 | -423.012478 | -423.055861 | 31.412 | -1,859.047496 | -1,870.630057 | -1,881.298965 | -1,730.863095 |
gdb_11321 | CN=C1CC(=O)CO1 | 6.12168 | 1.29245 | 1.08902 | 1.2025 | 64.75 | -0.2493 | -0.0409 | 0.2084 | 1,045.5923 | 0.117532 | -399.830251 | -399.822252 | -399.821308 | -399.864361 | 27.452 | -1,494.388211 | -1,502.700195 | -1,510.997746 | -1,395.157075 |
gdb_21416 | N=C1NN=CC(=O)N1 | 3.89942 | 2.05561 | 1.34603 | 3.1488 | 60.71 | -0.2482 | -0.0649 | 0.1834 | 822.2064 | 0.086764 | -410.874458 | -410.868096 | -410.867152 | -410.905101 | 23.876 | -1,212.99184 | -1,219.664143 | -1,226.182706 | -1,130.973276 |
gdb_63548 | CC1(C)CC11CC=CC1 | 2.97797 | 1.27171 | 1.07257 | 0.166 | 90.75 | -0.2309 | 0.033 | 0.2638 | 1,245.9081 | 0.205619 | -351.164279 | -351.155138 | -351.154194 | -351.197674 | 36.129 | -2,221.073753 | -2,235.780054 | -2,248.820946 | -2,066.288618 |
gdb_99513 | OCC(C#C)C(=O)CO | 2.50475 | 1.06458 | 0.79016 | 2.7184 | 71.14 | -0.2671 | -0.0387 | 0.2284 | 1,398.5798 | 0.132077 | -458.93128 | -458.921172 | -458.920228 | -458.96753 | 35.764 | -1,665.865085 | -1,674.631386 | -1,684.114302 | -1,552.216303 |
gdb_40173 | C1OC11CCC2CC1O2 | 3.05717 | 1.59145 | 1.38269 | 0.6421 | 73.71 | -0.2397 | 0.0777 | 0.3174 | 996.437 | 0.161241 | -422.995466 | -422.988285 | -422.987341 | -423.026974 | 29.146 | -1,842.475611 | -1,854.856363 | -1,865.525271 | -1,712.736242 |
gdb_28346 | Cc1ccc(c(=O)o1)O | 3.27014 | 1.40221 | 0.9874 | 3.4444 | 74.47 | -0.2148 | -0.0464 | 0.1684 | 1,136.4347 | 0.112852 | -457.840191 | -457.83245 | -457.831505 | -457.872358 | 29.384 | -1,609.048538 | -1,617.523047 | -1,625.819343 | -1,506.208598 |
gdb_41428 | C1CC23CCC4C2C1N34 | 3.63142 | 1.84844 | 1.47718 | 1.5128 | 81.71 | -0.2206 | 0.0995 | 0.3202 | 935.8016 | 0.175324 | -365.974426 | -365.968109 | -365.967164 | -366.004661 | 27.447 | -1,953.677735 | -1,967.489836 | -1,978.751113 | -1,816.658008 |
gdb_125777 | CC1=NOC(O)=NC1=N | 3.26696 | 1.45077 | 1.01086 | 1.9998 | 68.82 | -0.2586 | -0.0556 | 0.203 | 1,096.2625 | 0.100881 | -470.006335 | -469.998543 | -469.997599 | -470.038842 | 28.941 | -1,403.826112 | -1,411.37881 | -1,419.082738 | -1,307.216709 |
gdb_101759 | CC(=N)OCC(O)CO | 4.55535 | 0.67309 | 0.61153 | 3.6358 | 73.68 | -0.2604 | 0.0231 | 0.2835 | 1,814.3168 | 0.168667 | -477.425732 | -477.415048 | -477.414104 | -477.462603 | 37.501 | -1,826.848754 | -1,837.91864 | -1,849.180544 | -1,693.225105 |
gdb_88654 | OC1CC1C1CC(=O)O1 | 3.32108 | 1.15562 | 1.0312 | 3.985 | 68.39 | -0.2435 | -0.0014 | 0.2421 | 1,176.485 | 0.13563 | -458.968385 | -458.960309 | -458.959364 | -459.001527 | 30.625 | -1,689.148806 | -1,699.190206 | -1,708.672494 | -1,573.549726 |
gdb_97293 | CN=CN1C(C)C1C#N | 2.1911 | 1.30987 | 1.02715 | 4.2162 | 81.55 | -0.2448 | 0.0016 | 0.2464 | 1,255.2377 | 0.145871 | -398.112924 | -398.103304 | -398.10236 | -398.147563 | 33.986 | -1,743.378134 | -1,753.339212 | -1,763.415124 | -1,621.876704 |
gdb_8622 | CC(C=O)(C=O)C#N | 2.51981 | 1.82691 | 1.45834 | 3.0909 | 59.91 | -0.2835 | -0.0867 | 0.1967 | 892.9561 | 0.091549 | -398.62132 | -398.612579 | -398.611635 | -398.655352 | 28.953 | -1,363.624748 | -1,369.694015 | -1,376.805574 | -1,277.715628 |
gdb_87836 | CC1OC11CN2CC12C | 2.95039 | 1.34212 | 1.13989 | 2.434 | 79.47 | -0.2301 | 0.0834 | 0.3135 | 1,168.8599 | 0.169183 | -403.092475 | -403.08354 | -403.082596 | -403.125772 | 34.01 | -1,891.078693 | -1,903.247347 | -1,914.509251 | -1,755.724374 |
gdb_30945 | CCC1=C(N)OC(=N)N1 | 2.42247 | 1.33274 | 0.91039 | 3.1341 | 77.52 | -0.1837 | 0.0369 | 0.2206 | 1,290.632 | 0.147821 | -435.298473 | -435.289012 | -435.288068 | -435.333009 | 34.512 | -1,723.135949 | -1,733.196173 | -1,743.272085 | -1,601.313862 |
gdb_11109 | CN=C1CC(CO)O1 | 4.60509 | 1.19316 | 1.01417 | 0.8615 | 68 | -0.2528 | 0.0256 | 0.2784 | 1,160.0712 | 0.141311 | -400.991004 | -400.982448 | -400.981503 | -401.024814 | 30.032 | -1,594.919545 | -1,604.659112 | -1,614.142028 | -1,482.129195 |
gdb_26996 | Cc1c(ocn1)CC#N | 2.92289 | 1.20993 | 0.95107 | 3.3615 | 71.75 | -0.2521 | -0.0128 | 0.2393 | 1,208.9505 | 0.113098 | -416.86046 | -416.852175 | -416.851231 | -416.894479 | 29.064 | -1,597.568261 | -1,605.701405 | -1,613.998329 | -1,495.786301 |
gdb_53839 | C1CC1CC(=O)C(=O)N | 3.91493 | 0.84769 | 0.74414 | 1.2395 | 73.02 | -0.2386 | -0.0611 | 0.1774 | 1,523.6755 | 0.146224 | -439.123914 | -439.114414 | -439.11347 | -439.159582 | 34.137 | -1,774.473715 | -1,784.510094 | -1,794.586006 | -1,653.722158 |
gdb_71030 | CC12CC34OCC(C13)C24 | 3.86634 | 1.61912 | 1.35519 | 1.6166 | 79.2 | -0.2263 | 0.0919 | 0.3181 | 984.8417 | 0.160192 | -385.797254 | -385.790317 | -385.789373 | -385.828043 | 29.121 | -1,854.771649 | -1,867.306142 | -1,877.97505 | -1,724.837126 |
gdb_31708 | CCc1coc(n1)CO | 4.42027 | 0.9031 | 0.76046 | 2.7765 | 74.6 | -0.2381 | 0.0039 | 0.242 | 1,489.219 | 0.147234 | -439.122831 | -439.113611 | -439.112667 | -439.157872 | 32.524 | -1,773.794123 | -1,784.006204 | -1,794.082116 | -1,652.649118 |
gdb_82336 | CC1C2CC2CC1C#N | 2.21045 | 1.66909 | 1.32235 | 4.0695 | 81.42 | -0.2796 | 0.034 | 0.3136 | 1,071.0226 | 0.172956 | -366.036233 | -366.027994 | -366.027049 | -366.068773 | 32.227 | -1,992.462184 | -2,005.068213 | -2,016.329489 | -1,856.888865 |
gdb_84817 | OC1C=CCC1CC#C | 3.17609 | 1.0921 | 0.87439 | 1.6624 | 81.82 | -0.2527 | 0.0064 | 0.2591 | 1,321.3997 | 0.158729 | -385.865176 | -385.856226 | -385.855282 | -385.899063 | 34.042 | -1,897.393316 | -1,908.664632 | -1,919.33354 | -1,769.402815 |
gdb_107466 | CCC12CC1OC2(C)C | 2.13748 | 1.50473 | 1.23606 | 1.7254 | 84.89 | -0.2258 | 0.0727 | 0.2985 | 1,190.1396 | 0.20346 | -388.266674 | -388.256827 | -388.255883 | -388.300774 | 38.022 | -2,148.651684 | -2,162.914336 | -2,175.955228 | -1,994.05292 |
gdb_64014 | CC1(O)CC=CC(=O)C1 | 2.59878 | 1.44453 | 1.14627 | 4.8608 | 78.12 | -0.2336 | -0.0447 | 0.1889 | 1,128.5767 | 0.158411 | -423.068604 | -423.059898 | -423.058954 | -423.101498 | 33.881 | -1,888.370364 | -1,899.794165 | -1,910.463073 | -1,759.500723 |
gdb_125132 | Cc1c(cn[nH]1)OC=O | 3.2211 | 1.13262 | 0.86798 | 4.0702 | 69.56 | -0.2437 | -0.007 | 0.2367 | 1,261.3891 | 0.112721 | -453.984712 | -453.976215 | -453.975271 | -454.019144 | 29.379 | -1,538.861656 | -1,546.861141 | -1,555.158065 | -1,437.082834 |
gdb_112163 | COC1OC(=O)C(C)=C1 | 3.38658 | 1.15504 | 0.91278 | 3.6043 | 72.3 | -0.2691 | -0.0437 | 0.2254 | 1,282.1774 | 0.134667 | -459.012891 | -459.00395 | -459.003006 | -459.047015 | 31.653 | -1,717.076722 | -1,726.575326 | -1,736.058242 | -1,602.093855 |
gdb_75822 | CC12CC1OC(=O)C2N | 2.55138 | 1.63469 | 1.21726 | 3.3466 | 70.84 | -0.2437 | 0.0028 | 0.2466 | 1,057.0504 | 0.14818 | -439.110151 | -439.101759 | -439.100815 | -439.142855 | 32.114 | -1,765.837309 | -1,776.568968 | -1,786.64488 | -1,643.225815 |
gdb_132631 | c1c(nc(c(n1)O)F)N | 3.14051 | 1.44157 | 0.98884 | 3.131 | 66.68 | -0.2097 | -0.0394 | 0.1704 | 1,080.295 | 0.090155 | -494.091207 | -494.083898 | -494.082954 | -494.122822 | 28.245 | -1,360.524226 | -1,367.491458 | -1,374.60239 | -1,270.127789 |
gdb_15886 | CCC1C(C)NC1=O | 2.58829 | 1.86684 | 1.19538 | 3.667 | 72.28 | -0.241 | 0.0384 | 0.2794 | 1,049.8974 | 0.165038 | -365.098119 | -365.089301 | -365.088357 | -365.13156 | 32.098 | -1,798.468404 | -1,809.821297 | -1,820.490833 | -1,672.331565 |
gdb_24269 | C1C2OC3=C(NC=C3)C12 | 4.01365 | 1.60679 | 1.25273 | 2.7911 | 74.87 | -0.1774 | 0.0422 | 0.2197 | 968.2665 | 0.127539 | -400.750733 | -400.744208 | -400.743264 | -400.781363 | 27.012 | -1,677.317752 | -1,687.444492 | -1,696.334412 | -1,567.03179 |
gdb_94392 | CC1OCC11CN=CO1 | 3.07677 | 1.36803 | 1.2022 | 0.3432 | 71.33 | -0.2536 | 0.0169 | 0.2706 | 1,083.5791 | 0.148075 | -439.082801 | -439.074761 | -439.073817 | -439.115978 | 29.942 | -1,748.674938 | -1,759.62748 | -1,769.703392 | -1,626.360256 |
gdb_25031 | O=C1NC=C(N1)C1CO1 | 4.21369 | 1.07807 | 0.91059 | 4.2506 | 69.47 | -0.1978 | 0.0173 | 0.215 | 1,220.7993 | 0.113995 | -453.977846 | -453.970134 | -453.96919 | -454.010519 | 28.769 | -1,534.553179 | -1,543.045259 | -1,551.342183 | -1,431.670569 |
gdb_95935 | OC1COCC1(O)C#C | 2.20545 | 1.52778 | 1.2325 | 1.6076 | 70.1 | -0.247 | 0.0154 | 0.2624 | 1,077.1379 | 0.134341 | -458.918259 | -458.909329 | -458.908385 | -458.952148 | 33.565 | -1,657.69429 | -1,667.199797 | -1,676.682713 | -1,542.563959 |
gdb_102913 | CCC(CCC#C)C=O | 3.0171 | 0.74316 | 0.62544 | 2.4879 | 86.04 | -0.2514 | -0.0259 | 0.2254 | 1,797.1986 | 0.178477 | -387.074396 | -387.063349 | -387.062404 | -387.112145 | 38.46 | -2,028.338129 | -2,040.070665 | -2,051.924937 | -1,889.400106 |
gdb_98265 | CCC(=O)C(O)C(C)C | 2.62178 | 0.97482 | 0.86857 | 2.7486 | 82.39 | -0.2619 | -0.0237 | 0.2382 | 1,502.5363 | 0.202273 | -425.461494 | -425.450259 | -425.449314 | -425.498314 | 40.421 | -2,134.227135 | -2,147.618177 | -2,160.658442 | -1,981.079171 |
gdb_45671 | O=C1CC=C2CC=CC12 | 3.05372 | 1.62998 | 1.12691 | 2.709 | 79.57 | -0.2316 | -0.0119 | 0.2196 | 1,053.0977 | 0.137379 | -384.725475 | -384.718389 | -384.717444 | -384.757068 | 28.145 | -1,810.072301 | -1,820.736189 | -1,830.218477 | -1,694.013256 |
gdb_108964 | CCC1=CC2C3CC1N23 | 3.75485 | 1.24953 | 1.13912 | 1.8085 | 83.54 | -0.2063 | 0.0097 | 0.216 | 1,165.0624 | 0.172854 | -365.978925 | -365.971199 | -365.970254 | -366.011336 | 30.583 | -1,956.500898 | -1,969.428839 | -1,980.690115 | -1,820.84663 |
gdb_112497 | C[NH2+]C1C[C-](C#N)C1=O | 3.60127 | 1.0014 | 0.85437 | 13.0925 | 82.73 | -0.176 | -0.015 | 0.1609 | 1,340.2443 | 0.137545 | -417.968277 | -417.959526 | -417.958582 | -418.002296 | 31.527 | -1,664.881778 | -1,674.499609 | -1,683.982525 | -1,549.728857 |
gdb_3339 | C1C2CCCOC12 | 3.96372 | 3.14419 | 2.11482 | 1.3176 | 62.71 | -0.2232 | 0.0826 | 0.3058 | 667.0882 | 0.151039 | -309.705858 | -309.699808 | -309.698863 | -309.735499 | 24.068 | -1,605.115939 | -1,616.428671 | -1,625.912215 | -1,492.715272 |
gdb_85461 | CC1CC(=N)OC1C#C | 2.41113 | 1.44171 | 1.07186 | 3.077 | 78.95 | -0.2604 | 0.0211 | 0.2815 | 1,166.5529 | 0.147091 | -401.940238 | -401.931511 | -401.930567 | -401.973667 | 33.01 | -1,795.891225 | -1,806.413296 | -1,816.489208 | -1,673.990699 |
gdb_85138 | CC1OC(=N)C11COC1 | 2.21612 | 1.64438 | 1.14712 | 2.8122 | 72.89 | -0.2566 | 0.0139 | 0.2706 | 1,106.4883 | 0.147376 | -439.063413 | -439.054979 | -439.054035 | -439.096846 | 31.048 | -1,736.508793 | -1,747.214097 | -1,757.290009 | -1,614.354754 |
gdb_125472 | Cc1[nH]c2c(n1)c[nH]n2 | 5.33603 | 1.29871 | 1.05134 | 1.1761 | 75.15 | -0.2095 | 0.0024 | 0.2118 | 1,083.7692 | 0.116241 | -413.026271 | -413.019063 | -413.018119 | -413.057809 | 27.614 | -1,540.741045 | -1,549.549389 | -1,557.846313 | -1,437.042046 |
gdb_94440 | CC1OCC11CCC1O | 2.30534 | 1.37482 | 1.28122 | 2.9963 | 78.2 | -0.2357 | 0.0662 | 0.3019 | 1,148.1409 | 0.181619 | -424.195883 | -424.186706 | -424.185762 | -424.229828 | 34.712 | -1,967.896462 | -1,980.801812 | -1,992.656712 | -1,826.315371 |
gdb_67870 | OC12C=CCC1NC2=N | 2.76566 | 1.64184 | 1.36039 | 3.1333 | 75.23 | -0.2385 | 0.0056 | 0.2441 | 990.1797 | 0.137143 | -418.00837 | -418.00059 | -417.999646 | -418.040284 | 30.646 | -1,690.040497 | -1,700.267638 | -1,709.750554 | -1,573.566669 |
gdb_116450 | CCC1COCCC1C | 2.36294 | 1.22912 | 0.9407 | 1.379 | 88.29 | -0.2389 | 0.078 | 0.3169 | 1,389.4112 | 0.230093 | -389.50905 | -389.499288 | -389.498344 | -389.543383 | 37.582 | -2,300.402186 | -2,316.495282 | -2,330.722166 | -2,132.578669 |
gdb_10524 | CCCC1(CO)CO1 | 3.81036 | 1.138 | 0.99884 | 1.8784 | 70.99 | -0.2608 | 0.0864 | 0.3473 | 1,247.7704 | 0.175679 | -386.123493 | -386.11431 | -386.113365 | -386.1577 | 33.405 | -1,826.319136 | -1,838.331541 | -1,849.593445 | -1,694.029571 |
gdb_123641 | C1C2NC2C2=C1ON=C2 | 4.07154 | 1.55523 | 1.22368 | 4.3757 | 70.31 | -0.2387 | -0.0087 | 0.23 | 964.4517 | 0.116193 | -416.771078 | -416.76496 | -416.764016 | -416.801533 | 24.766 | -1,541.480251 | -1,550.973207 | -1,559.270131 | -1,437.461849 |
gdb_16678 | CC1C2CC(=O)C1O2 | 2.93139 | 2.26294 | 1.8258 | 3.06 | 63.6 | -0.2311 | -0.0194 | 0.2118 | 794.1263 | 0.13096 | -383.73368 | -383.7269 | -383.725956 | -383.764516 | 26.332 | -1,582.39321 | -1,592.359308 | -1,601.249856 | -1,474.730236 |
gdb_75646 | CN1C(=O)C2C3CC12C3 | 3.04368 | 1.57098 | 1.27339 | 3.4087 | 78.5 | -0.2424 | 0.0061 | 0.2485 | 1,030.6373 | 0.147979 | -401.848353 | -401.840752 | -401.839808 | -401.880332 | 29.661 | -1,738.23256 | -1,749.461207 | -1,759.537119 | -1,615.422147 |
gdb_68591 | CC12CCC(O1)C2(C)O | 2.07846 | 1.89512 | 1.55855 | 1.7551 | 77.63 | -0.2409 | 0.0697 | 0.3106 | 1,016.1639 | 0.181589 | -424.223317 | -424.21446 | -424.213516 | -424.255777 | 35.414 | -1,985.111544 | -1,998.217697 | -2,010.072597 | -1,842.598602 |
gdb_78223 | CC1C2C1C(C)(C)C2O | 2.23429 | 1.46859 | 1.20266 | 1.068 | 85.56 | -0.2374 | 0.066 | 0.3034 | 1,194.4466 | 0.203906 | -388.262229 | -388.252326 | -388.251382 | -388.295923 | 38.62 | -2,145.862407 | -2,160.089918 | -2,173.13081 | -1,991.008873 |
gdb_21100 | Cc1c(nnn1C)N | 3.39562 | 2.05227 | 1.30393 | 4.1459 | 68.3 | -0.2055 | 0.0108 | 0.2163 | 920.4623 | 0.131342 | -376.109312 | -376.100991 | -376.100047 | -376.141937 | 29.382 | -1,496.355451 | -1,505.353303 | -1,514.24385 | -1,389.09471 |
gdb_57811 | CC(O)C#CCCC#C | 6.32269 | 0.48048 | 0.45984 | 1.3599 | 88.62 | -0.2531 | 0.0327 | 0.2859 | 2,337.2748 | 0.155507 | -385.829898 | -385.81892 | -385.817976 | -385.868438 | 38.219 | -1,875.256053 | -1,885.254782 | -1,895.92369 | -1,750.185352 |
gdb_93624 | CC1C(O)CCC1C#N | 2.16479 | 1.53315 | 1.24021 | 5.2337 | 78.38 | -0.278 | 0.0361 | 0.3141 | 1,120.406 | 0.171822 | -403.181689 | -403.172569 | -403.171624 | -403.215747 | 34.224 | -1,947.061281 | -1,959.113846 | -1,970.375122 | -1,812.184496 |
gdb_126580 | CCCCc1cnn[nH]1 | 5.41573 | 0.65289 | 0.62922 | 5.0546 | 81.71 | -0.2483 | 0.0037 | 0.252 | 1,821.2036 | 0.172201 | -399.341984 | -399.332772 | -399.331828 | -399.377621 | 32.805 | -1,886.772726 | -1,898.766933 | -1,910.028837 | -1,752.526588 |
gdb_131437 | c1c[nH]c2c1c(no2)O | 3.60365 | 1.62272 | 1.11889 | 2.626 | 65.34 | -0.2154 | 0.015 | 0.2304 | 979.0644 | 0.092 | -452.746755 | -452.74022 | -452.739276 | -452.777476 | 25.932 | -1,389.884117 | -1,397.337669 | -1,404.448601 | -1,299.14757 |
gdb_89237 | CC1CC2(O)C3OC2C13 | 3.01902 | 1.58522 | 1.25294 | 1.6977 | 73.95 | -0.2377 | 0.0672 | 0.3049 | 1,041.2882 | 0.159799 | -422.974178 | -422.96669 | -422.965746 | -423.005749 | 30.764 | -1,829.117199 | -1,841.305306 | -1,851.974214 | -1,699.417364 |
gdb_50999 | O=CCC1(CC1)C1CO1 | 3.57823 | 0.99446 | 0.90273 | 2.1081 | 75.64 | -0.2564 | -0.032 | 0.2243 | 1,317.6916 | 0.15724 | -422.993244 | -422.984134 | -422.98319 | -423.028362 | 32.953 | -1,841.081286 | -1,852.251573 | -1,862.920481 | -1,713.607225 |
gdb_113503 | CCC1NC11COC1=N | 3.63661 | 0.97866 | 0.87224 | 1.6956 | 78.75 | -0.2543 | 0.0137 | 0.268 | 1,387.4608 | 0.15936 | -419.184087 | -419.175171 | -419.174227 | -419.218227 | 32.781 | -1,799.961876 | -1,811.253273 | -1,821.922181 | -1,671.513921 |
gdb_47558 | O=C1CCCN2CC2C1 | 2.55586 | 1.5621 | 1.09372 | 2.9629 | 79.23 | -0.2305 | -0.0146 | 0.2158 | 1,132.0832 | 0.173 | -403.14926 | -403.141379 | -403.140435 | -403.181634 | 31.167 | -1,926.711791 | -1,939.54184 | -1,950.803744 | -1,790.778282 |
gdb_61899 | CC([NH2+]CC#C)C([O-])=O | 3.48567 | 0.80254 | 0.6848 | 4.7746 | 74.82 | -0.2505 | 0.01 | 0.2604 | 1,593.0311 | 0.145564 | -439.077849 | -439.067929 | -439.066985 | -439.113765 | 35.253 | -1,745.567513 | -1,755.340338 | -1,765.41625 | -1,624.971579 |
gdb_60792 | CC(O)(C#C)C(O)C=O | 2.78793 | 1.18409 | 1.03794 | 2.5128 | 71.08 | -0.2665 | -0.0413 | 0.2253 | 1,189.4023 | 0.130615 | -458.929484 | -458.919251 | -458.918307 | -458.964376 | 37.115 | -1,664.738079 | -1,673.425941 | -1,682.908857 | -1,550.237139 |
gdb_89765 | CC1CC2(CN2)C1C#N | 2.33916 | 1.49912 | 1.05762 | 5.22 | 80.25 | -0.2577 | 0.0322 | 0.2899 | 1,179.3686 | 0.159551 | -382.051313 | -382.042548 | -382.041604 | -382.084932 | 32.918 | -1,853.320849 | -1,864.707627 | -1,875.376535 | -1,724.801985 |
gdb_122975 | COC(C)CCCCO | 3.72771 | 0.52554 | 0.47673 | 1.8511 | 87.13 | -0.2489 | 0.0828 | 0.3316 | 2,350.7541 | 0.225869 | -426.620197 | -426.608144 | -426.6072 | -426.658882 | 41.823 | -2,233.472076 | -2,248.126921 | -2,262.353805 | -2,068.123454 |
gdb_75423 | CC1=CCCC(=O)OC1 | 2.75594 | 1.31276 | 1.00173 | 4.3469 | 78.19 | -0.2548 | -0.0032 | 0.2516 | 1,220.4451 | 0.159584 | -423.065812 | -423.057171 | -423.056226 | -423.099489 | 32.368 | -1,886.618359 | -1,898.082948 | -1,908.751229 | -1,758.240057 |
gdb_86333 | [NH3+]C1CC(O)C1C([O-])=O | 2.27329 | 1.63165 | 1.18411 | 4.923 | 67.59 | -0.2564 | 0.0167 | 0.2731 | 1,072.502 | 0.14869 | -476.243243 | -476.234831 | -476.233887 | -476.276548 | 32.159 | -1,712.677884 | -1,723.396365 | -1,733.472277 | -1,590.1875 |
gdb_82869 | CC12CC3OC1C(O)C23 | 2.53562 | 1.94368 | 1.43431 | 0.6878 | 74.44 | -0.2309 | 0.0647 | 0.2956 | 962.9942 | 0.160043 | -422.979466 | -422.972014 | -422.97107 | -423.010735 | 30.741 | -1,832.435467 | -1,844.646164 | -1,855.315072 | -1,702.546124 |
gdb_42632 | O=C1C2C3CC1(C#N)N23 | 2.74024 | 1.78931 | 1.31813 | 5.5302 | 67.63 | -0.2755 | -0.044 | 0.2315 | 925.6608 | 0.089937 | -415.570525 | -415.563729 | -415.562784 | -415.601865 | 25.706 | -1,415.974059 | -1,423.264458 | -1,430.374763 | -1,325.881964 |
gdb_116884 | COCC#CC(C)C=O | 3.71379 | 0.56621 | 0.50564 | 3.6242 | 84.32 | -0.2467 | -0.0285 | 0.2182 | 2,169.7855 | 0.154976 | -422.991379 | -422.980315 | -422.979371 | -423.030257 | 36.598 | -1,839.910981 | -1,849.855116 | -1,860.524024 | -1,714.796354 |
gdb_100187 | CN(C)C(C)(CO)C=O | 2.02828 | 1.41546 | 1.05507 | 3.1648 | 78.59 | -0.221 | -0.0183 | 0.2027 | 1,255.0196 | 0.190097 | -441.46596 | -441.454723 | -441.453779 | -441.501981 | 40.406 | -1,988.425419 | -2,000.926026 | -2,013.373922 | -1,841.153449 |
gdb_124386 | CC(=O)Oc1cnon1 | 5.13776 | 1.04014 | 0.86967 | 3.953 | 61.22 | -0.2931 | -0.0525 | 0.2406 | 1,232.9653 | 0.087674 | -489.867879 | -489.859984 | -489.85904 | -489.90203 | 27.053 | -1,329.214664 | -1,335.814176 | -1,342.925108 | -1,240.37445 |
gdb_3190 | OC1(CC1)C1CO1 | 4.59024 | 2.29476 | 1.90219 | 1.3454 | 56.62 | -0.2582 | 0.0714 | 0.3296 | 705.7158 | 0.123889 | -345.608193 | -345.601232 | -345.600288 | -345.638988 | 25.979 | -1,407.497039 | -1,416.460378 | -1,424.758557 | -1,308.935456 |
gdb_71834 | CC12C3N=CN1CC23N | 2.46431 | 1.86502 | 1.59081 | 2.5693 | 74.98 | -0.2191 | -0.0022 | 0.2169 | 943.4783 | 0.149189 | -398.076916 | -398.069208 | -398.068264 | -398.108526 | 30.733 | -1,720.78279 | -1,731.943665 | -1,742.019577 | -1,597.380635 |
gdb_108884 | CCC1=CC(OC1)C#N | 3.23037 | 0.97077 | 0.88953 | 4.9258 | 78.97 | -0.26 | -0.0067 | 0.2532 | 1,375.489 | 0.147429 | -401.966942 | -401.957969 | -401.957025 | -402.001522 | 32.076 | -1,812.648225 | -1,823.015929 | -1,833.091841 | -1,691.469962 |
gdb_20009 | O=CC1OC1C1CN1 | 4.43776 | 1.36022 | 1.1875 | 3.0136 | 62.57 | -0.2585 | -0.0456 | 0.2129 | 998.4349 | 0.118099 | -399.748266 | -399.740734 | -399.73979 | -399.78065 | 26.812 | -1,442.941885 | -1,451.546916 | -1,459.844468 | -1,342.627669 |
gdb_131335 | c1coc2n1c(nn2)O | 3.68708 | 1.74463 | 1.18427 | 5.0936 | 60.48 | -0.2253 | -0.0116 | 0.2137 | 919.3804 | 0.080058 | -468.807328 | -468.801086 | -468.800142 | -468.837897 | 24.213 | -1,279.290048 | -1,286.03828 | -1,292.556216 | -1,194.835494 |
gdb_71344 | CC12CN3C1C1(CO1)C23 | 3.22571 | 1.59092 | 1.24487 | 0.8553 | 76.87 | -0.2346 | 0.0687 | 0.3034 | 1,030.7936 | 0.147005 | -401.822374 | -401.814897 | -401.813953 | -401.854007 | 29.83 | -1,721.930504 | -1,733.236961 | -1,743.312873 | -1,598.902972 |
gdb_45296 | N=C1OC2CC=CC2=C1 | 4.47391 | 1.3419 | 1.0822 | 4.0878 | 83.04 | -0.2291 | -0.0502 | 0.1789 | 1,072.8688 | 0.127257 | -400.780416 | -400.773753 | -400.772809 | -400.811446 | 26.746 | -1,695.944101 | -1,705.984245 | -1,714.874165 | -1,585.909143 |
gdb_19019 | CC1C2C1C1CCC21 | 4.31884 | 1.5943 | 1.58836 | 0.1481 | 77.92 | -0.2299 | 0.0878 | 0.3177 | 935.5881 | 0.178604 | -311.8185 | -311.811458 | -311.810514 | -311.849228 | 28.87 | -1,908.284989 | -1,921.642146 | -1,932.904678 | -1,774.324368 |
gdb_63565 | CC1(C)OC11CNC1=O | 2.66704 | 1.45476 | 1.1071 | 4.0001 | 73.67 | -0.2464 | 0.0128 | 0.2592 | 1,134.0609 | 0.145375 | -439.095279 | -439.086036 | -439.085091 | -439.129019 | 33.898 | -1,756.504995 | -1,766.702644 | -1,776.777928 | -1,634.543601 |
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