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_64976 | CC1(CC1)C(=N)OC=O | 3.50634 | 1.01311 | 0.85495 | 2.1493 | 75.47 | -0.2757 | -0.0262 | 0.2495 | 1,350.8662 | 0.145629 | -439.102779 | -439.093487 | -439.092543 | -439.138157 | 33.559 | -1,761.211313 | -1,771.378213 | -1,781.454125 | -1,640.277778 |
gdb_65579 | CC1(CC2CN2C1)C#N | 3.27739 | 1.24699 | 1.19142 | 4.0252 | 78.58 | -0.2452 | 0.0345 | 0.2797 | 1,117.3942 | 0.160721 | -382.068318 | -382.060066 | -382.059122 | -382.100882 | 31.914 | -1,863.991639 | -1,875.70033 | -1,886.369238 | -1,734.810754 |
gdb_132081 | c1[nH]c(=O)c(c(n1)F)F | 2.41822 | 1.86153 | 1.05183 | 3.9927 | 57.08 | -0.2489 | -0.056 | 0.1929 | 978.4064 | 0.066182 | -537.990124 | -537.983413 | -537.982469 | -538.02156 | 24.756 | -1,212.804842 | -1,218.370219 | -1,224.295159 | -1,135.80635 |
gdb_125733 | Cc1nc(c(=O)on1)N | 3.21177 | 1.47221 | 1.01584 | 4.2485 | 69.23 | -0.2516 | -0.0681 | 0.1835 | 1,097.7446 | 0.100775 | -470.031832 | -470.023821 | -470.022877 | -470.064306 | 29.714 | -1,419.825709 | -1,427.240983 | -1,434.944911 | -1,323.195598 |
gdb_82858 | CC1C2CC3OC1OC23 | 2.57305 | 2.04106 | 1.74798 | 1.7655 | 72.34 | -0.2525 | 0.0858 | 0.3384 | 891.7807 | 0.162524 | -423.029175 | -423.022562 | -423.021618 | -423.059821 | 27.86 | -1,863.628311 | -1,876.365489 | -1,887.034397 | -1,733.34803 |
gdb_28755 | c1c([nH]c(n1)O)CC=O | 3.48875 | 1.14327 | 0.87769 | 2.3359 | 68.62 | -0.2003 | -0.0385 | 0.1618 | 1,238.8902 | 0.112995 | -453.998829 | -453.990759 | -453.989815 | -454.032126 | 29.435 | -1,547.720201 | -1,555.987632 | -1,564.284556 | -1,445.229156 |
gdb_58285 | CC(O)C(C)CC(N)=O | 2.92578 | 0.85129 | 0.76148 | 2.074 | 79.01 | -0.2441 | 0.036 | 0.2801 | 1,586.4792 | 0.191417 | -441.529844 | -441.518568 | -441.517624 | -441.567088 | 40.699 | -2,028.513204 | -2,040.989338 | -2,053.437234 | -1,882.008678 |
gdb_44097 | O=C1OC23CCC2NC13 | 3.87393 | 1.47055 | 1.21897 | 5.111 | 68.27 | -0.2368 | -0.0019 | 0.2349 | 999.3204 | 0.125742 | -437.855678 | -437.848829 | -437.847885 | -437.886891 | 27.215 | -1,606.495831 | -1,616.418631 | -1,625.308551 | -1,496.319683 |
gdb_36027 | C#CCC1(CC#N)CO1 | 1.99651 | 1.59697 | 1.03711 | 5.1767 | 73.42 | -0.2681 | 0.0198 | 0.2879 | 1,155.4435 | 0.121582 | -400.701631 | -400.692447 | -400.691503 | -400.736463 | 32.853 | -1,646.505805 | -1,654.963999 | -1,663.853919 | -1,538.856636 |
gdb_65352 | CC1(NC1C1CC1)C#N | 3.14805 | 0.96322 | 0.9234 | 3.3618 | 82.13 | -0.2612 | 0.0189 | 0.2801 | 1,366.2996 | 0.158839 | -382.049684 | -382.040455 | -382.039511 | -382.084166 | 33.935 | -1,852.298636 | -1,863.394251 | -1,874.063159 | -1,724.321313 |
gdb_45504 | O=C1CC2=CCCC2N1 | 4.12027 | 1.24852 | 1.01755 | 3.6375 | 78.95 | -0.236 | 0.007 | 0.243 | 1,154.9096 | 0.150806 | -402.009155 | -402.001896 | -402.000952 | -402.040891 | 28.945 | -1,839.137263 | -1,850.580517 | -1,860.656429 | -1,716.174364 |
gdb_25648 | CC#Cc1[nH]cc(n1)O | 6.14708 | 0.75947 | 0.67883 | 3.07 | 85.24 | -0.1934 | -0.0089 | 0.1844 | 1,600.4934 | 0.112925 | -416.830733 | -416.821984 | -416.821039 | -416.865962 | 31.127 | -1,578.9143 | -1,586.75628 | -1,595.052577 | -1,477.891627 |
gdb_12612 | OC1C(=N)NCC1=O | 3.13187 | 2.19006 | 1.34893 | 4.9292 | 59.72 | -0.2453 | -0.0355 | 0.2098 | 854.4085 | 0.107515 | -415.88017 | -415.872852 | -415.871908 | -415.911855 | 27.123 | -1,377.108661 | -1,384.958799 | -1,392.663354 | -1,282.73319 |
gdb_82675 | CC1C2CN3C2C13C#N | 2.73625 | 1.63059 | 1.23926 | 5.2844 | 77.26 | -0.2638 | 0.012 | 0.2758 | 1,029.1446 | 0.136931 | -380.81837 | -380.810805 | -380.809861 | -380.850312 | 29.303 | -1,707.48964 | -1,717.852323 | -1,727.335239 | -1,591.289405 |
gdb_130456 | [NH3+]CCC1=NOC=C1[O-] | 3.06867 | 1.28668 | 0.95259 | 5.1658 | 71.04 | -0.2096 | 0.0056 | 0.2152 | 1,198.1999 | 0.137862 | -455.135915 | -455.127949 | -455.127005 | -455.168722 | 30.331 | -1,633.400279 | -1,643.510077 | -1,652.992993 | -1,517.230793 |
gdb_67760 | OC12C=CC3C1N3C2=N | 2.63084 | 2.05569 | 1.60031 | 1.8277 | 70.08 | -0.2471 | -0.0227 | 0.2243 | 862.6058 | 0.113353 | -416.75746 | -416.750595 | -416.74965 | -416.788316 | 27.907 | -1,532.934834 | -1,541.95904 | -1,550.255337 | -1,429.168063 |
gdb_34247 | N#CC12OC3CC1OC23 | 3.44736 | 1.61903 | 1.39835 | 4.133 | 65.6 | -0.2739 | -0.0147 | 0.2592 | 906.3247 | 0.102185 | -436.635628 | -436.629339 | -436.628395 | -436.666343 | 25.085 | -1,468.755096 | -1,477.252195 | -1,484.956123 | -1,371.63741 |
gdb_1813 | CC(O)C1(O)CC1 | 3.84077 | 2.08703 | 1.97516 | 2.2253 | 59.92 | -0.2543 | 0.0608 | 0.315 | 761.9289 | 0.146589 | -346.838572 | -346.830649 | -346.829705 | -346.870101 | 30.003 | -1,551.719315 | -1,561.856096 | -1,571.340267 | -1,440.247362 |
gdb_73341 | CC12OCC3C1N3C2=N | 2.35226 | 2.07934 | 1.6119 | 2.7242 | 72.78 | -0.2453 | 0.0084 | 0.2537 | 910.441 | 0.136728 | -417.968799 | -417.961423 | -417.960479 | -418.000306 | 29.068 | -1,665.209338 | -1,675.689993 | -1,685.172909 | -1,548.480114 |
gdb_48584 | O=CC12CC(C1)C1CC21 | 3.13763 | 1.47035 | 1.28522 | 2.8848 | 79.24 | -0.2439 | -0.0223 | 0.2216 | 1,037.9144 | 0.160849 | -385.859375 | -385.852153 | -385.851209 | -385.891161 | 29.383 | -1,893.753136 | -1,906.108788 | -1,916.777696 | -1,764.444239 |
gdb_92224 | CC1CC2OC3CC3C12 | 2.76703 | 1.64996 | 1.31273 | 1.4287 | 80.34 | -0.2275 | 0.0759 | 0.3034 | 1,051.9002 | 0.184382 | -387.067296 | -387.059627 | -387.058683 | -387.099074 | 31.44 | -2,023.882815 | -2,037.735076 | -2,049.589976 | -1,881.197936 |
gdb_43928 | N=C1OC23CN(C2)CC13 | 3.74786 | 1.51536 | 1.32978 | 1.6701 | 73.47 | -0.2491 | 0.0158 | 0.2649 | 971.1715 | 0.138857 | -417.921987 | -417.915511 | -417.914567 | -417.952683 | 26.989 | -1,635.834387 | -1,646.8798 | -1,656.362716 | -1,518.596253 |
gdb_84748 | CC1C=CNC(=O)N1C | 2.16877 | 1.85239 | 1.1348 | 3.0865 | 78.08 | -0.2103 | 0.0153 | 0.2256 | 1,107.1817 | 0.160511 | -419.265744 | -419.256735 | -419.255791 | -419.299772 | 33.335 | -1,851.202378 | -1,862.435417 | -1,873.104325 | -1,722.684142 |
gdb_70230 | CC12CC1OC(=N2)C#C | 4.21856 | 1.17162 | 1.0222 | 1.1945 | 79.41 | -0.242 | -0.0329 | 0.2091 | 1,171.4721 | 0.123071 | -400.714943 | -400.706933 | -400.705989 | -400.74724 | 30.859 | -1,654.859205 | -1,664.054094 | -1,672.944014 | -1,545.6193 |
gdb_91411 | CC1OC2CC(C2)C1=O | 2.53219 | 1.78597 | 1.30273 | 2.3336 | 75 | -0.2383 | -0.016 | 0.2222 | 1,023.5023 | 0.160084 | -423.036401 | -423.02856 | -423.027616 | -423.068866 | 30.747 | -1,868.162691 | -1,880.129288 | -1,890.798196 | -1,739.023849 |
gdb_127148 | CN(C)Cc1c[nH]nn1 | 4.38591 | 0.8955 | 0.87192 | 3.7908 | 78.12 | -0.2175 | 0.001 | 0.2185 | 1,401.4685 | 0.160331 | -415.371692 | -415.362845 | -415.361901 | -415.406059 | 32.179 | -1,756.810592 | -1,768.144659 | -1,778.813567 | -1,628.144892 |
gdb_14216 | OC12CC3OC1C23O | 2.84023 | 2.49711 | 1.88535 | 0.6449 | 56.69 | -0.218 | 0.0607 | 0.2786 | 742.0311 | 0.106238 | -419.585052 | -419.578369 | -419.577425 | -419.61542 | 26.456 | -1,352.79457 | -1,361.043803 | -1,368.748359 | -1,257.95286 |
gdb_59071 | CC(C)N1C(C)C1C#N | 2.05949 | 1.43644 | 1.06102 | 3.1124 | 83.9 | -0.2451 | 0.0162 | 0.2613 | 1,246.5362 | 0.18053 | -383.266268 | -383.256047 | -383.255103 | -383.301178 | 37.361 | -1,987.864426 | -2,000.114656 | -2,011.969557 | -1,846.784715 |
gdb_28312 | Cc1c(cn2c1CC2)O | 3.05847 | 1.45786 | 1.01266 | 2.0668 | 81.49 | -0.1811 | 0.0461 | 0.2271 | 1,162.1669 | 0.148038 | -401.949411 | -401.94073 | -401.939786 | -401.982837 | 31.993 | -1,801.647365 | -1,812.198301 | -1,822.274213 | -1,679.744957 |
gdb_106953 | OCC12COC(=N)C1O2 | 4.29616 | 1.12279 | 1.00012 | 2.1275 | 66.58 | -0.2674 | 0.0001 | 0.2676 | 1,166.4476 | 0.124566 | -475.009112 | -475.00112 | -475.000176 | -475.042089 | 29.665 | -1,566.101194 | -1,575.306124 | -1,584.196044 | -1,456.775949 |
gdb_117532 | CC(C)C(CCO)C#C | 2.10264 | 0.99354 | 0.70769 | 0.8873 | 88.24 | -0.2564 | 0.0523 | 0.3087 | 1,645.6973 | 0.202335 | -388.259346 | -388.247889 | -388.246945 | -388.296203 | 41.473 | -2,144.053298 | -2,157.305661 | -2,170.346553 | -1,991.184576 |
gdb_64659 | CC1(CC#C)C2CCC12 | 3.68202 | 1.01381 | 1.00253 | 0.7172 | 88.05 | -0.2534 | 0.0542 | 0.3076 | 1,306.4228 | 0.181365 | -349.894178 | -349.885054 | -349.88411 | -349.927774 | 35.535 | -2,051.925565 | -2,064.865428 | -2,076.720328 | -1,910.637521 |
gdb_13572 | CC1CN1C(=N)C#N | 3.12217 | 1.77668 | 1.34512 | 3.1791 | 69.13 | -0.2612 | -0.0537 | 0.2075 | 927.9641 | 0.118744 | -358.830448 | -358.822497 | -358.821553 | -358.863014 | 28.421 | -1,470.312573 | -1,478.654677 | -1,486.952229 | -1,370.008397 |
gdb_108451 | OCC12CCC1NC2=O | 2.34325 | 1.66822 | 1.22649 | 4.2567 | 72.01 | -0.2513 | 0.0223 | 0.2736 | 1,058.0365 | 0.148638 | -439.088954 | -439.080704 | -439.07976 | -439.121873 | 31.28 | -1,752.536001 | -1,763.356766 | -1,773.432678 | -1,630.059422 |
gdb_63825 | CC1(O)CN2C3CC3C12 | 3.16178 | 1.48019 | 1.32427 | 2.2525 | 77.75 | -0.2125 | 0.0667 | 0.2792 | 1,043.3631 | 0.170719 | -403.069912 | -403.061861 | -403.060917 | -403.101791 | 32.822 | -1,876.920207 | -1,889.64358 | -1,900.905484 | -1,740.676081 |
gdb_118510 | COCC(OC)C1CN1 | 2.73433 | 0.97113 | 0.78327 | 2.1262 | 79.97 | -0.2379 | 0.0843 | 0.3222 | 1,533.0614 | 0.192545 | -441.429312 | -441.418709 | -441.417764 | -441.46579 | 36.979 | -1,965.428469 | -1,978.326917 | -1,990.774185 | -1,818.443271 |
gdb_73450 | CC12CCC3OC1C23O | 2.27122 | 1.8771 | 1.54053 | 0.9135 | 74.09 | -0.2177 | 0.0675 | 0.2852 | 975.9271 | 0.159496 | -422.992957 | -422.985027 | -422.984083 | -423.024766 | 31.76 | -1,840.90119 | -1,852.811939 | -1,863.480847 | -1,711.350702 |
gdb_123961 | C1COc2c(non2)O1 | 3.61072 | 1.71315 | 1.19924 | 5.6224 | 59.56 | -0.2637 | -0.0367 | 0.227 | 933.7302 | 0.09141 | -489.826844 | -489.82064 | -489.819695 | -489.857564 | 23.938 | -1,303.464832 | -1,311.125462 | -1,318.235767 | -1,212.471635 |
gdb_123142 | CCCCOCC(C)C | 5.31277 | 0.47063 | 0.44784 | 0.8449 | 94.93 | -0.2483 | 0.0876 | 0.3359 | 2,608.1063 | 0.249296 | -390.70321 | -390.690991 | -390.690047 | -390.74206 | 42.974 | -2,421.896713 | -2,438.225125 | -2,453.638001 | -2,243.536693 |
gdb_65342 | CC1(CC1C1CC1)C#C | 3.00272 | 0.96044 | 0.92995 | 0.9474 | 90.86 | -0.2316 | 0.0576 | 0.2892 | 1,408.2059 | 0.180522 | -349.898421 | -349.888734 | -349.88779 | -349.933017 | 36.915 | -2,054.588085 | -2,067.174661 | -2,079.029561 | -1,913.92755 |
gdb_50656 | O=CC1COCC(=O)O1 | 3.17458 | 1.21325 | 0.91506 | 1.5842 | 62.35 | -0.2631 | -0.0533 | 0.2098 | 1,190.7457 | 0.111392 | -494.928171 | -494.92002 | -494.919076 | -494.962042 | 28.665 | -1,527.580927 | -1,535.79753 | -1,544.094454 | -1,425.554238 |
gdb_43571 | N=C1OC(C#C)C2CN12 | 3.38823 | 1.38423 | 1.13045 | 3.9031 | 72.64 | -0.2591 | 0.0102 | 0.2692 | 1,057.8476 | 0.112808 | -416.753589 | -416.74604 | -416.745096 | -416.78594 | 28.736 | -1,530.505746 | -1,539.100737 | -1,547.397661 | -1,427.677101 |
gdb_24234 | C1C2NC2C2=C1OC=N2 | 4.01575 | 1.60743 | 1.25158 | 2.4798 | 69.99 | -0.2251 | 0.0034 | 0.2285 | 949.8419 | 0.116645 | -416.80421 | -416.798129 | -416.797185 | -416.834622 | 24.579 | -1,562.270879 | -1,571.787053 | -1,580.083977 | -1,458.225494 |
gdb_115536 | CCC1NCC1(N)C#N | 2.51609 | 1.12117 | 1.01432 | 3.7472 | 80.2 | -0.2469 | 0.0256 | 0.2726 | 1,303.3193 | 0.171423 | -399.315147 | -399.305517 | -399.304572 | -399.349632 | 35.63 | -1,869.932267 | -1,881.664175 | -1,892.925452 | -1,734.963239 |
gdb_24214 | C1C2CC1C1=COC=C21 | 4.0819 | 1.55267 | 1.35563 | 1.5604 | 78.17 | -0.2157 | 0.0336 | 0.2492 | 954.9192 | 0.140334 | -384.679117 | -384.673138 | -384.672194 | -384.709236 | 25.632 | -1,780.982239 | -1,792.340779 | -1,801.823695 | -1,663.998246 |
gdb_113272 | COC1CC1(C)OC=N | 3.6224 | 0.85306 | 0.84594 | 2.4283 | 78.64 | -0.2482 | 0.0228 | 0.2711 | 1,474.8587 | 0.167831 | -440.254404 | -440.244255 | -440.243311 | -440.289739 | 36.316 | -1,856.014745 | -1,867.420976 | -1,878.68288 | -1,721.683266 |
gdb_63328 | CC1(C)CC(=O)NC1=N | 2.51995 | 1.42266 | 1.13809 | 0.9405 | 77.84 | -0.254 | -0.005 | 0.249 | 1,142.2877 | 0.159717 | -419.280885 | -419.271993 | -419.271049 | -419.314996 | 33.809 | -1,860.703492 | -1,872.009949 | -1,882.678857 | -1,732.237339 |
gdb_71302 | OC12CC3C(CCC1)C23 | 2.50664 | 1.84656 | 1.38765 | 1.2404 | 80.9 | -0.2362 | 0.0788 | 0.315 | 1,013.1777 | 0.185243 | -387.077123 | -387.069643 | -387.068699 | -387.108377 | 31.709 | -2,030.049346 | -2,044.020206 | -2,055.875106 | -1,887.035652 |
gdb_87629 | CC1OC=NC11CC1O | 2.55321 | 1.52099 | 1.22352 | 1.9202 | 72.8 | -0.2275 | 0.0226 | 0.2502 | 1,072.2576 | 0.14736 | -439.083507 | -439.07507 | -439.074125 | -439.116745 | 32.033 | -1,749.117959 | -1,759.82138 | -1,769.896665 | -1,626.841555 |
gdb_6789 | C(CO)COC(=O)N | 7.69741 | 0.70957 | 0.65781 | 1.2513 | 61.94 | -0.2657 | 0.0582 | 0.3239 | 1,622.0677 | 0.140879 | -438.174716 | -438.165127 | -438.164183 | -438.210452 | 32.507 | -1,573.524626 | -1,582.615349 | -1,592.098892 | -1,461.686834 |
gdb_119908 | CCOC1C(C)C1(C)C | 2.56853 | 0.9627 | 0.88862 | 0.9089 | 90.8 | -0.2312 | 0.0824 | 0.3135 | 1,540.2736 | 0.22566 | -389.484078 | -389.472624 | -389.47168 | -389.520524 | 41.669 | -2,284.732031 | -2,299.763382 | -2,313.990266 | -2,118.234441 |
gdb_125943 | CC1CCC2=C1C=NN2 | 2.9196 | 1.5558 | 1.06656 | 2.5883 | 81.26 | -0.2204 | 0.0274 | 0.2477 | 1,131.4063 | 0.163291 | -382.105167 | -382.097518 | -382.096574 | -382.137254 | 29.918 | -1,887.114718 | -1,899.201797 | -1,909.870705 | -1,757.634511 |
gdb_51894 | O=COC1COCCO1 | 4.49813 | 0.92543 | 0.80477 | 3.9811 | 66.84 | -0.2574 | -0.0015 | 0.2559 | 1,368.6802 | 0.136049 | -496.11502 | -496.106838 | -496.105894 | -496.148542 | 29.555 | -1,644.487736 | -1,654.461991 | -1,663.944908 | -1,528.871085 |
gdb_112983 | OCC1CC(O1)C1CN1 | 3.95657 | 0.92579 | 0.83968 | 1.9623 | 75.01 | -0.2457 | 0.06 | 0.3058 | 1,411.3369 | 0.171645 | -440.233585 | -440.224705 | -440.223761 | -440.268021 | 32.786 | -1,842.950635 | -1,855.153175 | -1,866.415079 | -1,708.055025 |
gdb_52001 | C(CC(=O)NC=O)C=O | 7.10463 | 0.58161 | 0.54868 | 4.713 | 70.03 | -0.2596 | -0.0413 | 0.2183 | 1,877.401 | 0.12126 | -475.078801 | -475.069023 | -475.068079 | -475.115767 | 32.242 | -1,609.831669 | -1,617.915867 | -1,626.805787 | -1,503.009557 |
gdb_84676 | CC1C=CC2CC=CC12 | 2.71582 | 1.67349 | 1.21425 | 0.1766 | 88.18 | -0.234 | 0.0279 | 0.2619 | 1,092.4214 | 0.185199 | -349.984464 | -349.976741 | -349.975796 | -350.016653 | 31.28 | -2,108.580842 | -2,122.399845 | -2,134.254118 | -1,966.409893 |
gdb_63878 | CC1(O)CC2NC12C=O | 2.59772 | 1.43593 | 1.23292 | 3.3585 | 73.95 | -0.2399 | -0.0314 | 0.2085 | 1,083.4375 | 0.145685 | -439.053689 | -439.044845 | -439.0439 | -439.08673 | 33.543 | -1,730.406896 | -1,740.854921 | -1,750.930205 | -1,608.006873 |
gdb_7022 | N=COC(=O)CC#N | 9.23079 | 0.93407 | 0.85265 | 3.288 | 58.38 | -0.2979 | -0.0456 | 0.2523 | 1,225.7189 | 0.082215 | -414.697873 | -414.689812 | -414.688867 | -414.731679 | 26.476 | -1,263.058273 | -1,268.665066 | -1,275.183002 | -1,183.38471 |
gdb_87045 | CC1NC1(C#C)C1CC1 | 2.34205 | 1.38924 | 0.99998 | 1.8448 | 85.83 | -0.2392 | 0.0437 | 0.2829 | 1,257.8159 | 0.169111 | -365.939984 | -365.930532 | -365.929588 | -365.974094 | 35.97 | -1,932.06507 | -1,943.90993 | -1,955.171834 | -1,797.47694 |
gdb_81147 | CN1C2CC1(CC2)C#N | 2.59389 | 1.64343 | 1.25855 | 4.0628 | 80.13 | -0.2299 | 0.0129 | 0.2428 | 1,052.4268 | 0.161131 | -382.054718 | -382.046823 | -382.045878 | -382.086743 | 31.232 | -1,855.457517 | -1,867.390228 | -1,878.058508 | -1,725.938404 |
gdb_10970 | CC12CC(CO1)C2=O | 2.67803 | 2.58906 | 1.8635 | 2.4595 | 64.69 | -0.2243 | -0.0169 | 0.2074 | 783.5581 | 0.130446 | -383.734064 | -383.72706 | -383.726116 | -383.764985 | 26.946 | -1,582.634174 | -1,592.45971 | -1,601.350257 | -1,475.024538 |
gdb_23648 | Cc1ccnc(c1)F | 3.88612 | 1.78508 | 1.23253 | 3.482 | 66.18 | -0.2554 | -0.0253 | 0.2301 | 916.5547 | 0.107978 | -386.762176 | -386.755341 | -386.754397 | -386.794262 | 24.979 | -1,491.786558 | -1,499.941038 | -1,507.645593 | -1,398.314073 |
gdb_13653 | OC1CC1C#CC#N | 5.63991 | 0.95431 | 0.86714 | 4.8027 | 75.04 | -0.2663 | -0.0502 | 0.2161 | 1,248.104 | 0.094323 | -361.429889 | -361.42184 | -361.420896 | -361.463051 | 28.005 | -1,380.175925 | -1,386.680056 | -1,393.791615 | -1,293.976896 |
gdb_33385 | C1CC1OCC#CC#N | 3.43467 | 0.77025 | 0.65083 | 4.2739 | 82.11 | -0.2693 | -0.0517 | 0.2176 | 1,639.9247 | 0.123013 | -400.701829 | -400.692841 | -400.691896 | -400.737127 | 31.613 | -1,646.630052 | -1,655.211237 | -1,664.10053 | -1,539.273302 |
gdb_8013 | CC12CC(=O)C1CO2 | 3.5618 | 1.92521 | 1.5411 | 2.2543 | 64.74 | -0.2459 | -0.0282 | 0.2177 | 852.2667 | 0.129125 | -383.729194 | -383.721861 | -383.720916 | -383.760771 | 27.676 | -1,579.578205 | -1,589.19729 | -1,598.08721 | -1,472.380215 |
gdb_69429 | CC12CC1C(CO2)C#C | 2.87207 | 1.26473 | 1.21423 | 1.114 | 80.83 | -0.2302 | 0.0498 | 0.28 | 1,144.1958 | 0.158404 | -385.849066 | -385.840519 | -385.839574 | -385.881972 | 33.368 | -1,887.284146 | -1,898.808349 | -1,909.476629 | -1,758.678059 |
gdb_45615 | O=C1CC(=CN1)C1CN1 | 4.35312 | 0.97804 | 0.85181 | 2.2793 | 77.59 | -0.2081 | -0.0095 | 0.1986 | 1,321.3196 | 0.137434 | -418.024874 | -418.01684 | -418.015896 | -418.058067 | 30.185 | -1,700.396905 | -1,710.46466 | -1,719.947576 | -1,584.725661 |
gdb_50833 | O=C[CH-]C(=O)C1CC[NH2+]1 | 4.98095 | 0.76645 | 0.71502 | 7.1553 | 81.27 | -0.2237 | -0.0332 | 0.1905 | 1,565.6991 | 0.148114 | -439.082493 | -439.07385 | -439.072906 | -439.116529 | 31.433 | -1,748.481665 | -1,759.055819 | -1,769.131731 | -1,626.706013 |
gdb_96951 | CN=C1OC2C3NC2C13 | 5.35626 | 1.18091 | 1.09278 | 0.9031 | 75.94 | -0.2389 | 0.015 | 0.2539 | 1,125.0732 | 0.137712 | -417.943642 | -417.93643 | -417.935486 | -417.975725 | 27.737 | -1,649.423094 | -1,660.006661 | -1,669.489577 | -1,533.055315 |
gdb_88550 | CC1NC1C12CN1CC2 | 2.98831 | 1.30292 | 1.15509 | 2.2396 | 82.74 | -0.2286 | 0.0718 | 0.3004 | 1,176.1609 | 0.183618 | -383.199093 | -383.190531 | -383.189587 | -383.232661 | 33.064 | -1,945.711509 | -1,959.002777 | -1,970.857677 | -1,803.789681 |
gdb_92151 | CC1OC2CC3C1C23O | 2.94448 | 1.49954 | 1.43378 | 1.194 | 74.14 | -0.2266 | 0.0732 | 0.2998 | 1,013.9059 | 0.159798 | -422.994198 | -422.986403 | -422.985459 | -423.025968 | 31.374 | -1,841.679929 | -1,853.675391 | -1,864.344299 | -1,712.104968 |
gdb_97301 | CN=CN1CC(C)C1=O | 3.92057 | 0.89992 | 0.7761 | 4.5723 | 85.02 | -0.2397 | -0.0159 | 0.2237 | 1,523.6896 | 0.157939 | -419.232464 | -419.222799 | -419.221855 | -419.267586 | 33.884 | -1,830.318879 | -1,841.140271 | -1,851.809179 | -1,702.487138 |
gdb_88227 | CC1CC1C#CC1CN1 | 3.85834 | 0.72449 | 0.66217 | 2.1823 | 91.97 | -0.2276 | 0.0353 | 0.2629 | 1,747.5432 | 0.170815 | -365.947965 | -365.938458 | -365.937513 | -365.983802 | 34.553 | -1,937.07322 | -1,948.883567 | -1,960.144843 | -1,803.568798 |
gdb_128954 | c1c[nH]nc1OCC#N | 7.47828 | 0.80112 | 0.72687 | 5.9757 | 69.03 | -0.2394 | 0.0105 | 0.2499 | 1,435.4801 | 0.10245 | -432.884392 | -432.876537 | -432.875593 | -432.917837 | 27.869 | -1,463.981635 | -1,471.495427 | -1,479.199355 | -1,368.216859 |
gdb_71725 | CC12C3C4CC1(O)C2N34 | 2.61585 | 2.05125 | 1.49677 | 1.1475 | 73.82 | -0.219 | 0.0636 | 0.2827 | 925.3136 | 0.148172 | -401.888264 | -401.880879 | -401.879935 | -401.919477 | 30.161 | -1,763.277072 | -1,774.64126 | -1,784.717172 | -1,639.985986 |
gdb_42553 | O=C1C2C3C(C2C#N)N13 | 4.65673 | 1.24551 | 1.11867 | 0.9459 | 66.14 | -0.2731 | -0.0325 | 0.2406 | 1,019.2232 | 0.089909 | -415.5685 | -415.561768 | -415.560824 | -415.59992 | 25.351 | -1,414.703353 | -1,422.033913 | -1,429.144845 | -1,324.661459 |
gdb_12408 | OC1COCOC1=N | 3.15286 | 2.21572 | 1.37991 | 2.1436 | 58.12 | -0.2697 | 0.0014 | 0.2711 | 851.0089 | 0.120439 | -436.94075 | -436.933776 | -436.932832 | -436.971986 | 26.306 | -1,427.051475 | -1,436.006028 | -1,444.30358 | -1,325.760855 |
gdb_110887 | OCC1C2CC(O)CN12 | 2.31923 | 1.42225 | 1.18472 | 2.5246 | 74.14 | -0.218 | 0.0656 | 0.2835 | 1,137.9244 | 0.17177 | -440.246736 | -440.237839 | -440.236895 | -440.280863 | 33.499 | -1,851.203006 | -1,863.394878 | -1,874.656782 | -1,716.113496 |
gdb_130447 | [NH3+]CCC1=C([O-])NN=N1 | 3.15227 | 1.30858 | 0.96083 | 5.9469 | 70.9 | -0.2065 | 0.0284 | 0.2349 | 1,183.3875 | 0.138913 | -451.329453 | -451.321568 | -451.320624 | -451.362129 | 30.02 | -1,593.972006 | -1,604.132005 | -1,613.614921 | -1,477.360126 |
gdb_44229 | O=C1CC2N1CC21CN1 | 3.71065 | 1.28243 | 1.19176 | 3.5986 | 72.77 | -0.2445 | -0.0063 | 0.2382 | 1,066.1207 | 0.13709 | -417.963409 | -417.95604 | -417.955096 | -417.995429 | 28.68 | -1,661.827065 | -1,672.312113 | -1,681.795029 | -1,545.419753 |
gdb_97116 | C[NH+]=C1NCC1C([O-])=O | 1.86228 | 1.24825 | 0.95338 | 1.2817 | 71.16 | -0.1883 | 0.0458 | 0.2342 | 1,307.4277 | 0.13335 | -455.164408 | -455.153713 | -455.152769 | -455.203281 | 34.312 | -1,651.279893 | -1,659.677219 | -1,669.160135 | -1,538.916877 |
gdb_20722 | Cc1cnc(=O)[nH]n1 | 5.79956 | 1.61506 | 1.27324 | 4.6156 | 63.71 | -0.2532 | -0.0839 | 0.1694 | 895.0405 | 0.097018 | -394.817603 | -394.810839 | -394.809895 | -394.848827 | 24.547 | -1,325.918987 | -1,333.228212 | -1,340.339771 | -1,237.887632 |
gdb_46914 | O=C1CCC2OC2CO1 | 3.26792 | 1.36507 | 1.04775 | 2.6941 | 67.72 | -0.2676 | 0.0046 | 0.2722 | 1,103.7257 | 0.137107 | -458.972652 | -458.965056 | -458.964112 | -459.005306 | 28.897 | -1,691.826387 | -1,702.168991 | -1,711.651907 | -1,575.921083 |
gdb_78552 | CC1C2C3(CO3)CC12C | 2.55722 | 1.46544 | 1.13458 | 1.997 | 83.59 | -0.2518 | 0.0836 | 0.3354 | 1,173.3837 | 0.181266 | -387.048669 | -387.039768 | -387.038824 | -387.081714 | 34.684 | -2,012.194205 | -2,025.273375 | -2,037.128275 | -1,870.30438 |
gdb_28012 | c1cn(cc1N)C2CC2 | 4.6365 | 1.00215 | 0.86275 | 1.8357 | 83.86 | -0.1722 | 0.0483 | 0.2206 | 1,354.4179 | 0.161028 | -382.079854 | -382.071368 | -382.070423 | -382.113224 | 32.72 | -1,871.230583 | -1,882.792436 | -1,893.460717 | -1,742.55547 |
gdb_46495 | C1CC12COC(=O)C=C2 | 4.06955 | 1.21145 | 1.04662 | 5.2213 | 77.2 | -0.2595 | -0.0442 | 0.2152 | 1,141.9221 | 0.13728 | -421.858673 | -421.851169 | -421.850225 | -421.890743 | 29.203 | -1,756.979392 | -1,767.380354 | -1,776.86327 | -1,640.963645 |
gdb_71383 | NC12C3N(CC13O)C2=O | 2.71022 | 1.83534 | 1.31898 | 4.3215 | 65.99 | -0.2373 | 0.0028 | 0.2401 | 939.3885 | 0.112345 | -453.87925 | -453.871597 | -453.870653 | -453.911012 | 29.935 | -1,472.683302 | -1,481.212404 | -1,489.509328 | -1,369.229031 |
gdb_99828 | COC(C)(C#N)C(C)=O | 1.97431 | 1.37147 | 1.27325 | 3.3697 | 73 | -0.2666 | -0.0443 | 0.2223 | 1,157.0918 | 0.14295 | -439.104992 | -439.094318 | -439.093374 | -439.141138 | 36.856 | -1,762.59999 | -1,771.899673 | -1,781.975585 | -1,642.148382 |
gdb_131203 | C1Cn2c(c(nn2)O)N1 | 3.38631 | 1.59304 | 1.10533 | 4.4228 | 68.08 | -0.1966 | 0.011 | 0.2076 | 1,027.0883 | 0.116313 | -450.110906 | -450.103854 | -450.10291 | -450.142376 | 26.923 | -1,457.174417 | -1,466.080025 | -1,474.376949 | -1,353.176723 |
gdb_59765 | CC(O)C1CCOC1C | 2.49655 | 1.25134 | 0.94278 | 2.2806 | 81.2 | -0.238 | 0.0654 | 0.3034 | 1,327.0572 | 0.205212 | -425.437822 | -425.427845 | -425.426901 | -425.47279 | 37.452 | -2,119.372742 | -2,133.55319 | -2,146.594082 | -1,965.062631 |
gdb_106669 | CC1CC2(CO)NC12C | 2.87775 | 1.23325 | 1.02863 | 1.0283 | 82.8 | -0.2146 | 0.0559 | 0.2705 | 1,266.5637 | 0.193245 | -404.31205 | -404.302169 | -404.301225 | -404.346278 | 37.326 | -2,028.521361 | -2,041.873498 | -2,054.321394 | -1,880.380292 |
gdb_61403 | CC(CC(C)(C)C)C=O | 2.26621 | 1.02561 | 0.86657 | 2.6184 | 89.31 | -0.2457 | -0.0183 | 0.2274 | 1,513.0739 | 0.224838 | -389.517042 | -389.505479 | -389.504535 | -389.55407 | 42.476 | -2,305.417238 | -2,320.38019 | -2,334.607074 | -2,139.284858 |
gdb_25995 | CC(=N)OC1=CNC=C1 | 4.68955 | 0.96218 | 0.92469 | 3.5262 | 75.76 | -0.2163 | 0.0324 | 0.2486 | 1,307.9856 | 0.136506 | -418.047104 | -418.038549 | -418.037605 | -418.081588 | 31.417 | -1,714.34643 | -1,724.087253 | -1,733.570169 | -1,599.4853 |
gdb_13636 | COC(C)C1OC1C | 3.13811 | 1.4835 | 1.249 | 1.7725 | 71.6 | -0.2522 | 0.0779 | 0.3302 | 1,076.31 | 0.174366 | -386.109963 | -386.100404 | -386.09946 | -386.144461 | 33.944 | -1,817.82894 | -1,829.605401 | -1,840.867933 | -1,685.72198 |
gdb_55933 | NC(=O)CC1CN2CC12 | 4.34479 | 0.92458 | 0.83547 | 4.7737 | 75.03 | -0.2277 | 0.0283 | 0.2561 | 1,384.2846 | 0.159404 | -419.192739 | -419.183615 | -419.18267 | -419.228333 | 33.006 | -1,805.391084 | -1,816.551959 | -1,827.220239 | -1,677.855527 |
gdb_113544 | CCC1CC11COC1C | 3.00384 | 0.96735 | 0.90239 | 1.8109 | 86.37 | -0.2377 | 0.0797 | 0.3173 | 1,459.7085 | 0.204383 | -388.266946 | -388.257047 | -388.256103 | -388.302011 | 36.799 | -2,148.822367 | -2,163.052388 | -2,176.09328 | -1,994.829148 |
gdb_76992 | CC1N(C=O)C2CC12O | 3.09634 | 1.25729 | 1.06022 | 4.267 | 74.5 | -0.2306 | 0.0293 | 0.2598 | 1,159.1392 | 0.146063 | -439.067481 | -439.058576 | -439.057632 | -439.101068 | 33.163 | -1,739.0615 | -1,749.471247 | -1,759.547159 | -1,617.004097 |
gdb_36519 | C#CCC1CCOCC1 | 3.75771 | 0.92673 | 0.7876 | 0.898 | 84.4 | -0.2473 | 0.0518 | 0.2992 | 1,458.5587 | 0.183237 | -387.070899 | -387.06207 | -387.061126 | -387.104494 | 34.166 | -2,026.14373 | -2,039.268081 | -2,051.122981 | -1,884.599035 |
gdb_92274 | CC1CC2CC=CC2=C1 | 3.90956 | 1.20194 | 0.99732 | 0.4148 | 93.74 | -0.2046 | -0.0107 | 0.1939 | 1,248.4368 | 0.184971 | -349.986937 | -349.97913 | -349.978186 | -350.018996 | 31.626 | -2,110.132672 | -2,123.898964 | -2,135.753864 | -1,967.880147 |
gdb_66449 | CC12C3C1C1(C)C3CC21 | 2.95507 | 1.63345 | 1.47807 | 0.2019 | 86.1 | -0.2283 | 0.1 | 0.3284 | 1,025.6605 | 0.18287 | -349.897506 | -349.889695 | -349.888751 | -349.929078 | 32.206 | -2,054.013915 | -2,067.777697 | -2,079.632597 | -1,911.455792 |
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