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_127512 | Cc1c(c(nn1C)O)O | 2.38951 | 1.60783 | 0.97325 | 1.2721 | 72.97 | -0.1921 | 0.0321 | 0.2241 | 1,177.0403 | 0.134749 | -455.167008 | -455.157223 | -455.156279 | -455.201705 | 34.401 | -1,652.911417 | -1,661.879775 | -1,671.362691 | -1,537.927923 |
gdb_50046 | C1CCC2(C1)CN2C=O | 3.54248 | 1.08597 | 0.97279 | 3.8534 | 80.6 | -0.247 | 0.0016 | 0.2487 | 1,273.4306 | 0.17195 | -403.161853 | -403.153365 | -403.152421 | -403.195909 | 31.805 | -1,934.614012 | -1,947.063163 | -1,958.325067 | -1,799.735973 |
gdb_42584 | O=C1N2C3C2C2C3CN12 | 3.06062 | 2.29108 | 1.74765 | 4.9386 | 66.51 | -0.2433 | -0.0041 | 0.2392 | 786.6067 | 0.115559 | -416.7514 | -416.74574 | -416.744796 | -416.781282 | 23.74 | -1,529.132129 | -1,538.912484 | -1,547.209408 | -1,424.754164 |
gdb_30368 | CN=C(c1ccco1)N | 4.32404 | 1.06617 | 0.86722 | 2.8459 | 82.29 | -0.215 | -0.0171 | 0.1979 | 1,314.5503 | 0.136542 | -418.037962 | -418.029392 | -418.028448 | -418.071496 | 31.711 | -1,708.609743 | -1,718.341153 | -1,727.824069 | -1,593.15248 |
gdb_28203 | Cc1cc2c(o1)CCO2 | 4.67966 | 1.2197 | 0.98682 | 0.7445 | 76.93 | -0.1843 | 0.0217 | 0.206 | 1,186.0286 | 0.137216 | -421.847936 | -421.840108 | -421.839163 | -421.880583 | 29.035 | -1,750.241828 | -1,760.439476 | -1,769.921765 | -1,634.588154 |
gdb_19735 | C1C2CC3OCC2C13 | 3.86061 | 2.40549 | 2.20348 | 1.6018 | 69.62 | -0.2351 | 0.0941 | 0.3292 | 719.8219 | 0.158456 | -347.796047 | -347.790582 | -347.789637 | -347.825227 | 23.751 | -1,757.862297 | -1,770.431302 | -1,780.507214 | -1,636.04523 |
gdb_24258 | C1C2NC2C2=C1C=CO2 | 3.92769 | 1.5811 | 1.22853 | 1.6803 | 74.83 | -0.2063 | 0.0169 | 0.2232 | 981.0303 | 0.12802 | -400.745559 | -400.739279 | -400.738335 | -400.776083 | 25.851 | -1,674.07102 | -1,684.3515 | -1,693.24142 | -1,563.718543 |
gdb_73648 | CC12OCCC1NC2=O | 2.36674 | 1.70754 | 1.46766 | 4.2722 | 71.74 | -0.2319 | 0.0261 | 0.258 | 993.4648 | 0.148533 | -439.119721 | -439.111655 | -439.110711 | -439.152168 | 30.903 | -1,771.84257 | -1,782.778797 | -1,792.854709 | -1,649.069807 |
gdb_52277 | N=COCC1NCC1=O | 4.08786 | 0.8626 | 0.74608 | 2.872 | 72.13 | -0.2494 | -0.0396 | 0.2098 | 1,463.9032 | 0.135075 | -455.124153 | -455.115172 | -455.114228 | -455.159391 | 31.387 | -1,626.019519 | -1,635.492394 | -1,644.97531 | -1,511.375507 |
gdb_58774 | CC(C)C12CC1(C)CO2 | 2.46976 | 1.2702 | 1.19963 | 1.6664 | 85.93 | -0.2246 | 0.0781 | 0.3027 | 1,240.8482 | 0.203701 | -388.265466 | -388.255474 | -388.254529 | -388.299978 | 37.813 | -2,147.893654 | -2,162.065317 | -2,175.105581 | -1,993.553422 |
gdb_105832 | CC1N2CC(=O)C12CO | 2.46648 | 1.45741 | 1.17461 | 3.3423 | 72.95 | -0.2494 | -0.0312 | 0.2182 | 1,117.771 | 0.146414 | -439.052793 | -439.043958 | -439.043014 | -439.08631 | 32.871 | -1,729.844648 | -1,740.29832 | -1,750.374232 | -1,607.743319 |
gdb_129845 | c1c(onc1NC=O)N | 4.06007 | 1.07106 | 0.84809 | 1.5304 | 68.14 | -0.2194 | -0.0091 | 0.2103 | 1,257.2948 | 0.102118 | -470.027951 | -470.020047 | -470.019103 | -470.060702 | 29.12 | -1,417.390346 | -1,424.872764 | -1,432.576692 | -1,320.934055 |
gdb_48845 | O=CC12CC1OCCC2 | 2.78642 | 1.38705 | 1.14183 | 1.877 | 76.37 | -0.2493 | -0.0201 | 0.2292 | 1,119.9083 | 0.159993 | -423.03103 | -423.022998 | -423.022054 | -423.06369 | 30.981 | -1,864.792341 | -1,876.639083 | -1,887.307991 | -1,735.775863 |
gdb_28384 | NC1=CC=C([O-])C(=[NH2+])N1 | 3.21645 | 1.37174 | 0.96715 | 5.9511 | 82.1 | -0.1652 | -0.0184 | 0.1468 | 1,157.1931 | 0.126429 | -434.111874 | -434.103666 | -434.102722 | -434.14437 | 31.707 | -1,606.386017 | -1,615.455405 | -1,624.345325 | -1,496.654773 |
gdb_13928 | C1CC2(C1)COC2=O | 3.54617 | 1.89048 | 1.5481 | 4.0619 | 64.08 | -0.2668 | 0.0095 | 0.2763 | 856.4944 | 0.131471 | -383.75558 | -383.748531 | -383.747587 | -383.787164 | 26.083 | -1,596.135657 | -1,605.932955 | -1,614.823503 | -1,488.94206 |
gdb_60475 | CC(C)COCCC#C | 5.83617 | 0.51932 | 0.49385 | 0.9494 | 89.88 | -0.2566 | 0.055 | 0.3117 | 2,264.2715 | 0.20207 | -388.259811 | -388.248413 | -388.247469 | -388.297407 | 40.363 | -2,144.34509 | -2,157.634476 | -2,170.675368 | -1,991.940097 |
gdb_14714 | CCCCC#CC#N | 9.74423 | 0.5779 | 0.55298 | 5.5765 | 83.96 | -0.2818 | -0.0355 | 0.2463 | 1,934.4015 | 0.141131 | -326.729055 | -326.719834 | -326.71889 | -326.763909 | 31.564 | -1,703.895895 | -1,713.219424 | -1,722.702968 | -1,592.272712 |
gdb_33662 | C#CC12C3CC1COC23 | 3.12711 | 1.46009 | 1.37158 | 1.213 | 79.53 | -0.2271 | 0.0345 | 0.2616 | 1,004.6296 | 0.13691 | -384.627342 | -384.62017 | -384.619226 | -384.658726 | 29.032 | -1,748.49296 | -1,759.102882 | -1,768.585798 | -1,632.302766 |
gdb_68645 | CC12OC(OC1=N)C=C2 | 2.47449 | 2.11239 | 1.58469 | 2.2721 | 68.91 | -0.2622 | -0.0249 | 0.2373 | 889.3886 | 0.125053 | -437.891393 | -437.884288 | -437.883343 | -437.922588 | 28.474 | -1,628.907315 | -1,638.669472 | -1,647.558765 | -1,518.719872 |
gdb_42045 | C1CC2OCOCCC12 | 2.9031 | 1.48964 | 1.09618 | 1.992 | 78.04 | -0.2468 | 0.0762 | 0.323 | 1,141.9185 | 0.18524 | -424.218136 | -424.210343 | -424.209399 | -424.250574 | 30.909 | -1,981.86042 | -1,995.634242 | -2,007.489142 | -1,839.333673 |
gdb_73492 | CC12CCC3CCC1C23 | 2.66603 | 1.71675 | 1.37705 | 0.1239 | 87.62 | -0.2505 | 0.0814 | 0.3319 | 1,065.2385 | 0.2096 | -351.178877 | -351.171195 | -351.170251 | -351.21053 | 32.172 | -2,230.234129 | -2,245.855966 | -2,258.896858 | -2,074.355874 |
gdb_75106 | NC1=NCC(=O)NC1=N | 3.11169 | 1.44356 | 0.99266 | 2.2687 | 72.02 | -0.2371 | -0.0449 | 0.1922 | 1,111.0467 | 0.115039 | -450.191551 | -450.183646 | -450.182702 | -450.224224 | 29.941 | -1,507.77988 | -1,516.150223 | -1,524.447147 | -1,404.537079 |
gdb_131875 | c1[nH]nc(n1)OCCO | 5.5822 | 0.82836 | 0.75546 | 3.9184 | 66.86 | -0.2415 | 0.0075 | 0.249 | 1,454.1332 | 0.126095 | -471.21502 | -471.20678 | -471.205835 | -471.249047 | 29.417 | -1,534.435208 | -1,543.483887 | -1,552.37318 | -1,425.408656 |
gdb_101992 | COC(C=O)C#CC#C | 2.25668 | 0.89221 | 0.66099 | 2.7278 | 85.79 | -0.2509 | -0.0538 | 0.197 | 1,618.587 | 0.107801 | -420.556701 | -420.546651 | -420.545707 | -420.592941 | 34.046 | -1,567.831864 | -1,574.858082 | -1,583.155006 | -1,467.803792 |
gdb_105013 | COC1(CC1)C(N)C#N | 2.22089 | 1.33309 | 1.13432 | 3.8892 | 75.82 | -0.2593 | 0.0299 | 0.2892 | 1,190.4228 | 0.158149 | -419.18073 | -419.170874 | -419.16993 | -419.215675 | 35.724 | -1,797.855328 | -1,808.556867 | -1,819.225775 | -1,669.912518 |
gdb_97909 | CCC#CCN(C)C=O | 3.49785 | 0.60912 | 0.58417 | 4.0229 | 86.72 | -0.2452 | 0.0259 | 0.2711 | 1,995.8846 | 0.168913 | -403.14968 | -403.138797 | -403.137852 | -403.188667 | 36.806 | -1,926.975345 | -1,937.921612 | -1,949.182889 | -1,795.191552 |
gdb_8834 | OCC(=O)C(O)C#N | 3.13445 | 1.47807 | 1.09056 | 2.6 | 55.09 | -0.2972 | -0.0703 | 0.2268 | 1,019.7336 | 0.092652 | -435.745727 | -435.73712 | -435.736176 | -435.779897 | 29.096 | -1,305.015407 | -1,311.168133 | -1,318.279692 | -1,218.93686 |
gdb_36659 | N#CCNC1C2COC12 | 2.97893 | 1.30339 | 1.08237 | 2.6434 | 71.16 | -0.233 | 0.0223 | 0.2554 | 1,123.444 | 0.136818 | -417.952251 | -417.944138 | -417.943194 | -417.985593 | 30 | -1,654.825319 | -1,664.8435 | -1,674.326416 | -1,539.247574 |
gdb_88589 | CC1C(C2CN2C)N1C | 2.67566 | 1.12366 | 0.94231 | 0.2716 | 87.52 | -0.2058 | 0.0814 | 0.2872 | 1,378.4198 | 0.204138 | -384.400548 | -384.390205 | -384.389261 | -384.436289 | 37.854 | -2,071.783714 | -2,085.734494 | -2,098.775387 | -1,917.854502 |
gdb_38209 | C1C2NC11C=CCOC21 | 3.2515 | 1.74862 | 1.40492 | 1.7167 | 77.67 | -0.2326 | 0.001 | 0.2336 | 947.2713 | 0.150466 | -401.865085 | -401.858495 | -401.857551 | -401.895756 | 27.58 | -1,748.732041 | -1,760.595099 | -1,770.671011 | -1,625.100845 |
gdb_16057 | CN1C2CCC12C=O | 3.44218 | 1.74224 | 1.44793 | 3.1883 | 70.64 | -0.2442 | -0.0259 | 0.2183 | 916.0729 | 0.141544 | -363.827192 | -363.819538 | -363.818593 | -363.859014 | 28.567 | -1,628.801893 | -1,639.108101 | -1,648.591017 | -1,515.020079 |
gdb_69166 | CC12OC1C(=O)C2(C)C | 2.16219 | 1.67926 | 1.35513 | 3.1842 | 75.62 | -0.2351 | -0.0247 | 0.2103 | 1,063.5981 | 0.155831 | -423.017387 | -423.007972 | -423.007028 | -423.050934 | 35.194 | -1,856.231235 | -1,867.210133 | -1,877.879041 | -1,727.771358 |
gdb_111512 | COC1C2OC2CC1O | 2.86368 | 1.46035 | 1.22097 | 2.7781 | 70.72 | -0.2462 | 0.0725 | 0.3187 | 1,082.9209 | 0.159387 | -460.139687 | -460.131377 | -460.130433 | -460.172414 | 31.933 | -1,796.299733 | -1,807.971401 | -1,818.640309 | -1,667.069275 |
gdb_107110 | OCC12CN1C(C2)C=O | 3.18597 | 1.06394 | 0.9187 | 3.4676 | 72.52 | -0.2506 | -0.0314 | 0.2192 | 1,285.5798 | 0.14622 | -439.036967 | -439.028133 | -439.027189 | -439.071312 | 32.179 | -1,719.91369 | -1,730.36799 | -1,740.443902 | -1,598.331939 |
gdb_129771 | C1Cc2c(n[nH]c2N)C1 | 3.13763 | 1.51109 | 1.04724 | 3.1121 | 79.2 | -0.1981 | 0.0352 | 0.2332 | 1,125.8549 | 0.151758 | -398.157718 | -398.149853 | -398.148908 | -398.189903 | 30.421 | -1,771.486772 | -1,782.549129 | -1,792.624413 | -1,648.445435 |
gdb_72076 | CC12CC3OC1C2C3=O | 2.94925 | 1.64145 | 1.46887 | 3.3596 | 71.16 | -0.2237 | -0.0166 | 0.2071 | 954.7515 | 0.137205 | -421.840134 | -421.833091 | -421.832147 | -421.871352 | 28.323 | -1,745.346002 | -1,756.036246 | -1,765.519162 | -1,628.795618 |
gdb_103086 | CC1(CO)C(N)C1C#N | 2.29725 | 1.22502 | 1.02526 | 4.1943 | 76.5 | -0.2432 | 0.0239 | 0.2671 | 1,244.3362 | 0.158013 | -419.19734 | -419.187083 | -419.186139 | -419.232486 | 36.852 | -1,808.278253 | -1,818.72816 | -1,829.397068 | -1,680.461572 |
gdb_69970 | CC12NC1C1CCC21O | 2.4691 | 1.83913 | 1.37083 | 0.9717 | 78.52 | -0.2162 | 0.0758 | 0.292 | 1,019.1733 | 0.170614 | -403.085514 | -403.077208 | -403.076263 | -403.117609 | 33.536 | -1,886.710603 | -1,899.27396 | -1,910.535237 | -1,750.602018 |
gdb_24958 | C1C=Cc2c1[nH]c(=O)o2 | 5.06258 | 1.30398 | 1.0436 | 4.9411 | 70.32 | -0.1931 | -0.0222 | 0.1709 | 1,059.7488 | 0.10271 | -436.740016 | -436.733109 | -436.732164 | -436.771513 | 26.456 | -1,534.259505 | -1,542.368804 | -1,550.072104 | -1,437.632532 |
gdb_38723 | C1C2OC22CC1COC2 | 2.5532 | 2.04904 | 1.59136 | 1.7828 | 73.4 | -0.247 | 0.0687 | 0.3157 | 908.0809 | 0.162048 | -422.984947 | -422.978251 | -422.977307 | -423.015564 | 28.33 | -1,835.874843 | -1,848.559938 | -1,859.228846 | -1,705.576365 |
gdb_42482 | C1CC1COC(=O)C#N | 4.43633 | 0.75074 | 0.67109 | 4.6751 | 72.06 | -0.3058 | -0.0663 | 0.2395 | 1,615.7933 | 0.123213 | -437.90213 | -437.893163 | -437.892219 | -437.937552 | 31.028 | -1,635.644879 | -1,644.238615 | -1,653.128535 | -1,528.109917 |
gdb_54515 | [O-]C(=O)C12CC1NC=[NH+]2 | 3.31515 | 1.49899 | 1.17798 | 5.8979 | 65.69 | -0.2393 | 0.0003 | 0.2396 | 1,005.0972 | 0.114179 | -453.980679 | -453.973278 | -453.972334 | -454.01266 | 28.268 | -1,536.330912 | -1,545.018147 | -1,553.315071 | -1,433.014065 |
gdb_105852 | COC12C(C)C1CC2=O | 2.01651 | 1.63898 | 1.23303 | 2.9103 | 76.68 | -0.2286 | -0.0125 | 0.2161 | 1,126.0804 | 0.157114 | -423.005041 | -422.995771 | -422.994826 | -423.039262 | 33.874 | -1,848.484009 | -1,859.553896 | -1,870.222176 | -1,720.447073 |
gdb_113096 | OCC1CC(CO)C=C1 | 4.69556 | 0.7636 | 0.70516 | 2.6353 | 81.18 | -0.2329 | 0.0292 | 0.2622 | 1,617.7661 | 0.182359 | -424.225443 | -424.215771 | -424.214827 | -424.260511 | 35.49 | -1,986.445628 | -1,999.040361 | -2,010.895261 | -1,845.56923 |
gdb_77920 | OC1C2C(O)C1(C)C2O | 2.31251 | 1.43365 | 1.38302 | 2.8168 | 71.58 | -0.2357 | 0.0657 | 0.3014 | 1,069.1314 | 0.158171 | -460.107914 | -460.099015 | -460.098071 | -460.140642 | 34.922 | -1,776.36189 | -1,787.663954 | -1,798.332862 | -1,647.132059 |
gdb_100703 | CC(=O)C(O)C(O)CO | 2.80809 | 1.02463 | 0.80758 | 2.6851 | 68.82 | -0.2626 | -0.0227 | 0.2399 | 1,407.3735 | 0.155803 | -497.311007 | -497.300517 | -497.299572 | -497.347079 | 37.423 | -1,767.128722 | -1,777.431793 | -1,788.100073 | -1,639.741258 |
gdb_29510 | Cc1c[nH]c2c1OCC2 | 2.99263 | 1.58501 | 1.05939 | 2.6625 | 79.82 | -0.1737 | 0.0468 | 0.2205 | 1,125.6519 | 0.14971 | -401.977592 | -401.969422 | -401.968478 | -402.010373 | 30.664 | -1,819.331196 | -1,830.20279 | -1,840.278702 | -1,697.024044 |
gdb_115269 | CC1(C)CCC(CO)O1 | 2.63773 | 1.1263 | 0.99092 | 2.7442 | 81.64 | -0.2433 | 0.073 | 0.3163 | 1,342.4734 | 0.204958 | -425.447124 | -425.437237 | -425.436292 | -425.482161 | 37.658 | -2,125.209831 | -2,139.446755 | -2,152.487019 | -1,970.943018 |
gdb_12021 | CC1(C)OC1C1CC1 | 4.12481 | 1.21303 | 1.16454 | 1.8177 | 76.21 | -0.2508 | 0.0898 | 0.3406 | 1,153.1116 | 0.174995 | -348.9838 | -348.974888 | -348.973944 | -349.017294 | 33.122 | -1,875.336374 | -1,887.519462 | -1,898.781993 | -1,742.855419 |
gdb_3748 | Cn1cnc(n1)N | 7.26739 | 2.20846 | 1.71487 | 2.2355 | 56.3 | -0.2089 | 0.0214 | 0.2303 | 703.3451 | 0.104548 | -336.845442 | -336.838983 | -336.838039 | -336.875644 | 23.247 | -1,234.965322 | -1,242.46531 | -1,249.577497 | -1,148.682207 |
gdb_100950 | COC(C)C(CO)OC | 2.30198 | 1.04436 | 0.76414 | 1.5296 | 79.44 | -0.2333 | 0.0745 | 0.3078 | 1,556.3432 | 0.201708 | -462.535351 | -462.523507 | -462.522562 | -462.573272 | 40.944 | -2,043.897214 | -2,056.905476 | -2,069.945741 | -1,891.184114 |
gdb_99813 | CCC(C)(C#C)C(N)=O | 1.79634 | 1.48867 | 1.27024 | 3.7174 | 80.53 | -0.2447 | 0.0283 | 0.273 | 1,178.0995 | 0.167105 | -403.15281 | -403.14174 | -403.140795 | -403.18903 | 40.081 | -1,928.939448 | -1,939.768371 | -1,951.029647 | -1,795.419338 |
gdb_28042 | C#CCn1ccc(c1)O | 3.92509 | 0.95151 | 0.86292 | 1.5104 | 77.61 | -0.1887 | 0.0284 | 0.2171 | 1,335.2364 | 0.1234 | -400.732351 | -400.72361 | -400.722666 | -400.766756 | 32.37 | -1,665.782881 | -1,674.519062 | -1,683.408982 | -1,557.865766 |
gdb_78846 | CC12C3C4C3C(O)C1C24 | 2.64793 | 1.80289 | 1.46126 | 1.8055 | 77.03 | -0.2158 | 0.0826 | 0.2984 | 974.787 | 0.16022 | -385.847646 | -385.840196 | -385.839251 | -385.879068 | 30.657 | -1,886.393083 | -1,898.605663 | -1,909.273944 | -1,756.855773 |
gdb_130645 | c1cnn2c1CC(=O)C2 | 4.76465 | 1.32049 | 1.04744 | 1.5521 | 71.7 | -0.2452 | -0.0411 | 0.2042 | 1,063.022 | 0.115474 | -416.85538 | -416.848662 | -416.847718 | -416.886863 | 25.794 | -1,594.380515 | -1,603.496966 | -1,611.79389 | -1,491.007192 |
gdb_71841 | CC12OC3C=CC1C23O | 2.45006 | 1.85326 | 1.55553 | 1.9466 | 73.48 | -0.2223 | 0.0006 | 0.2228 | 941.2249 | 0.135269 | -421.782947 | -421.775324 | -421.77438 | -421.814429 | 30.674 | -1,709.460645 | -1,719.786933 | -1,729.269849 | -1,593.075924 |
gdb_86729 | CC(=O)N1CC(O)C=C1 | 3.57251 | 1.0817 | 0.89822 | 3.4097 | 77.96 | -0.2204 | -0.0117 | 0.2087 | 1,294.8472 | 0.147317 | -439.126558 | -439.117571 | -439.116627 | -439.160737 | 32.902 | -1,776.132849 | -1,786.49114 | -1,796.567052 | -1,654.446931 |
gdb_18155 | CN=C1OC2C(C)C12 | 4.29273 | 1.48551 | 1.39412 | 2.1527 | 71.79 | -0.2464 | 0.0237 | 0.2701 | 973.6356 | 0.141311 | -363.831217 | -363.823239 | -363.822295 | -363.863662 | 29.075 | -1,631.327617 | -1,641.430512 | -1,650.914056 | -1,517.936741 |
gdb_33842 | N#CC12CC3(CN3)C1O2 | 4.70118 | 1.07814 | 1.00665 | 4.2338 | 71.81 | -0.2645 | -0.0079 | 0.2566 | 1,159.5201 | 0.112481 | -416.741526 | -416.73402 | -416.733076 | -416.77365 | 28.545 | -1,522.936105 | -1,531.558079 | -1,539.855003 | -1,419.965016 |
gdb_90208 | CC1OC23CC4C2OC134 | 3.11558 | 1.77995 | 1.55733 | 2.2532 | 72.02 | -0.2232 | 0.0374 | 0.2606 | 912.8007 | 0.13459 | -421.648765 | -421.641768 | -421.640824 | -421.679728 | 28.616 | -1,625.260233 | -1,635.979341 | -1,645.462257 | -1,508.549834 |
gdb_81955 | OC1C2OC2C(O)C1=O | 2.53709 | 1.7999 | 1.22885 | 2.6196 | 59.96 | -0.2753 | -0.0485 | 0.2268 | 975.9893 | 0.111262 | -494.889881 | -494.881881 | -494.880937 | -494.922342 | 29.817 | -1,503.553607 | -1,511.864964 | -1,520.161888 | -1,400.642131 |
gdb_59125 | CC(O)C1C2C3CN1C23 | 3.24832 | 1.38942 | 1.33006 | 1.5186 | 77.9 | -0.2183 | 0.0671 | 0.2855 | 1,063.6529 | 0.171392 | -403.06235 | -403.054223 | -403.053279 | -403.094818 | 32.204 | -1,872.174984 | -1,884.850666 | -1,896.11257 | -1,736.30046 |
gdb_8916 | CCC(O)C(C)C#N | 3.52556 | 1.25088 | 0.98048 | 4.9869 | 72.17 | -0.2835 | 0.0346 | 0.3181 | 1,208.0952 | 0.163458 | -365.084496 | -365.074728 | -365.073784 | -365.119135 | 34.632 | -1,789.919849 | -1,800.676609 | -1,811.346144 | -1,664.534766 |
gdb_7092 | CC#CC(=O)COC | 5.39871 | 0.82346 | 0.72421 | 4.4623 | 73.37 | -0.2549 | -0.0458 | 0.2091 | 1,548.4183 | 0.126504 | -383.714219 | -383.704362 | -383.703418 | -383.751845 | 31.717 | -1,570.181258 | -1,578.21651 | -1,587.107058 | -1,466.77907 |
gdb_122360 | OCCCC1C(O)C1O | 3.42837 | 0.69828 | 0.66435 | 1.0122 | 75.41 | -0.2314 | 0.0505 | 0.2819 | 1,744.7345 | 0.18069 | -461.326171 | -461.315731 | -461.314787 | -461.362488 | 37.679 | -1,912.977502 | -1,925.08968 | -1,936.94458 | -1,772.628839 |
gdb_132132 | OC1=C(F)C=NC(=N)N1 | 3.18342 | 1.41907 | 0.98153 | 3.9993 | 66.96 | -0.2042 | -0.0466 | 0.1576 | 1,077.1827 | 0.090288 | -494.062059 | -494.054756 | -494.053812 | -494.093966 | 27.717 | -1,342.233593 | -1,349.204591 | -1,356.315523 | -1,252.02039 |
gdb_98542 | CNC(=O)C12CC1CC2 | 3.47564 | 1.11827 | 0.93864 | 3.3377 | 81.91 | -0.2388 | 0.0302 | 0.269 | 1,311.1372 | 0.17138 | -403.15809 | -403.148925 | -403.147981 | -403.192504 | 33.708 | -1,932.252696 | -1,944.277023 | -1,955.538927 | -1,797.599304 |
gdb_18316 | O=C1CN=C2OCC12 | 3.9337 | 2.13744 | 1.48391 | 2.404 | 58.93 | -0.2499 | -0.0419 | 0.208 | 787.9819 | 0.096388 | -398.58125 | -398.575094 | -398.57415 | -398.611691 | 23.132 | -1,338.480462 | -1,346.17184 | -1,353.283399 | -1,250.317958 |
gdb_76166 | CC1(O)C(O)C1(N)C#N | 2.1581 | 1.45001 | 1.21238 | 3.0487 | 70.66 | -0.2563 | 0.0225 | 0.2788 | 1,105.2528 | 0.132965 | -455.126985 | -455.116785 | -455.115841 | -455.161411 | 37.027 | -1,627.796624 | -1,636.504566 | -1,645.987482 | -1,512.643075 |
gdb_95600 | CC1NCCC(=O)C1=O | 2.242 | 1.69677 | 1.02032 | 4.8219 | 72.93 | -0.2318 | -0.0754 | 0.1565 | 1,153.531 | 0.147511 | -439.113334 | -439.104677 | -439.103733 | -439.147151 | 32.063 | -1,767.83467 | -1,778.400039 | -1,788.475951 | -1,645.921594 |
gdb_107862 | CCC12CN3C1C(=O)C23 | 2.68105 | 1.49274 | 1.14827 | 3.7194 | 76.29 | -0.2472 | -0.0159 | 0.2312 | 1,108.9164 | 0.146995 | -401.866938 | -401.85896 | -401.858016 | -401.899793 | 30.44 | -1,749.894815 | -1,760.88689 | -1,770.962802 | -1,627.634099 |
gdb_93598 | OC1CNC(=NC1)C#N | 4.87891 | 0.98434 | 0.84274 | 4.5874 | 72.84 | -0.2451 | -0.037 | 0.208 | 1,289.5328 | 0.125518 | -434.083692 | -434.075045 | -434.074101 | -434.117308 | 31.203 | -1,588.701558 | -1,597.495469 | -1,606.385389 | -1,479.673125 |
gdb_45262 | O=C1NC2CC3CN3C12 | 3.0919 | 1.71394 | 1.35809 | 4.4159 | 71.13 | -0.2341 | 0.0218 | 0.2559 | 950.4724 | 0.13867 | -418.002724 | -417.995766 | -417.994822 | -418.034129 | 27.715 | -1,686.497581 | -1,697.240535 | -1,706.723451 | -1,569.704351 |
gdb_58962 | CC(C)C12COC1CO2 | 2.62148 | 1.40358 | 1.19879 | 1.5541 | 77.6 | -0.2435 | 0.0572 | 0.3008 | 1,153.5059 | 0.18142 | -424.189247 | -424.180211 | -424.179267 | -424.222977 | 34.149 | -1,963.732312 | -1,976.726141 | -1,988.581041 | -1,822.016307 |
gdb_30884 | COc1c(cc([nH]1)N)O | 2.61515 | 1.29091 | 0.91077 | 1.9715 | 72.93 | -0.1709 | 0.0553 | 0.2262 | 1,264.2119 | 0.135095 | -455.149482 | -455.139631 | -455.138687 | -455.184989 | 34.783 | -1,641.913694 | -1,650.840637 | -1,660.323553 | -1,527.438482 |
gdb_15844 | OCCC(O)C1CO1 | 5.5217 | 0.94272 | 0.88468 | 1.498 | 64.39 | -0.2614 | 0.0799 | 0.3413 | 1,304.0238 | 0.152292 | -422.04267 | -422.033753 | -422.032809 | -422.076689 | 31.799 | -1,639.268744 | -1,649.670333 | -1,659.746872 | -1,519.976145 |
gdb_70168 | OC12CC1NC(=N)C2=O | 2.69143 | 1.76051 | 1.20035 | 4.4742 | 68.89 | -0.2477 | -0.0663 | 0.1814 | 991.7589 | 0.112898 | -453.946853 | -453.939129 | -453.938185 | -453.978911 | 29.824 | -1,515.104793 | -1,523.589342 | -1,531.886266 | -1,411.836264 |
gdb_60453 | CC(C)CCCC1CC1 | 4.49824 | 0.53573 | 0.50128 | 0.16 | 97.39 | -0.2696 | 0.0861 | 0.3557 | 2,328.8712 | 0.25094 | -353.559055 | -353.547819 | -353.546875 | -353.596498 | 41.406 | -2,468.114006 | -2,485.059887 | -2,500.472763 | -2,289.127104 |
gdb_65466 | CC1(NC1CC=O)C=O | 3.27278 | 0.85651 | 0.75162 | 3.1588 | 75.97 | -0.2499 | -0.0477 | 0.2022 | 1,498.5165 | 0.144516 | -439.082975 | -439.073159 | -439.072215 | -439.118891 | 33.936 | -1,748.784124 | -1,758.62221 | -1,768.698122 | -1,628.18819 |
gdb_113065 | COC1CC(OC)C1=O | 3.68494 | 0.97977 | 0.82982 | 2.1879 | 73.85 | -0.2183 | -0.0333 | 0.185 | 1,419.2854 | 0.156152 | -460.137315 | -460.1274 | -460.126456 | -460.172796 | 34.485 | -1,794.811282 | -1,805.475797 | -1,816.144705 | -1,667.308983 |
gdb_64609 | OC1(C=O)C=CNC1=O | 2.5792 | 1.58054 | 1.29211 | 4.771 | 64.81 | -0.2378 | -0.0482 | 0.1897 | 982.7418 | 0.099941 | -473.862327 | -473.854339 | -473.853394 | -473.895015 | 29.608 | -1,474.334906 | -1,481.76524 | -1,489.46854 | -1,378.199272 |
gdb_82175 | CC1C2CC2C2(O)CC12 | 2.63104 | 1.58391 | 1.24929 | 1.0489 | 80.72 | -0.2384 | 0.08 | 0.3183 | 1,090.8115 | 0.183145 | -387.068025 | -387.059789 | -387.058845 | -387.100086 | 33.874 | -2,024.340269 | -2,037.836733 | -2,049.691633 | -1,881.832975 |
gdb_79764 | OC1C2C3CC4C(C23)C14 | 2.64811 | 1.93052 | 1.78981 | 1.8227 | 75.66 | -0.239 | 0.0681 | 0.3071 | 885.7719 | 0.16314 | -385.888649 | -385.882041 | -385.881097 | -385.919252 | 28.195 | -1,912.122834 | -1,924.863777 | -1,935.532685 | -1,782.071594 |
gdb_4751 | Cn1ccc(c1)C#C | 6.52424 | 1.29318 | 1.08686 | 3.1257 | 78.97 | -0.202 | 0.0165 | 0.2185 | 1,055.5507 | 0.118998 | -325.533012 | -325.5253 | -325.524356 | -325.565136 | 28.454 | -1,581.219769 | -1,589.713103 | -1,598.010654 | -1,481.254447 |
gdb_30227 | OC1CN2C1=CN=C2O | 3.76833 | 1.28935 | 1.01238 | 1.5484 | 68.86 | -0.2067 | 0.0314 | 0.2381 | 1,110.107 | 0.114479 | -453.939715 | -453.932174 | -453.93123 | -453.972042 | 28.415 | -1,510.625634 | -1,519.225017 | -1,527.521941 | -1,407.525905 |
gdb_105374 | C1CC1CC2(CC2)CO | 3.07471 | 0.92445 | 0.84436 | 1.5549 | 85.75 | -0.2523 | 0.0751 | 0.3274 | 1,490.6079 | 0.205026 | -388.257332 | -388.247403 | -388.246458 | -388.292814 | 37.309 | -2,142.789495 | -2,157.000692 | -2,170.040956 | -1,989.057948 |
gdb_98421 | CNC(=O)C1(O)CC1C | 2.55812 | 1.21335 | 0.99434 | 2.7005 | 77.88 | -0.2373 | 0.0312 | 0.2685 | 1,294.2699 | 0.169245 | -440.310434 | -440.300277 | -440.299333 | -440.345467 | 37.127 | -1,891.174074 | -1,902.575285 | -1,913.837189 | -1,756.653087 |
gdb_122407 | OCCCC1CC(=N)O1 | 4.92528 | 0.61674 | 0.58025 | 1.3089 | 77.8 | -0.2624 | 0.0273 | 0.2897 | 1,894.066 | 0.170267 | -440.284369 | -440.274757 | -440.273812 | -440.320089 | 34.502 | -1,874.818052 | -1,886.561255 | -1,897.822532 | -1,740.728164 |
gdb_89364 | CN1CC2(O)CC1C2=O | 2.68886 | 1.53771 | 1.25939 | 4.4839 | 72.34 | -0.2143 | -0.0112 | 0.2031 | 1,052.7233 | 0.14699 | -439.056363 | -439.048082 | -439.047138 | -439.08875 | 32.043 | -1,732.084855 | -1,742.886167 | -1,752.962079 | -1,609.274441 |
gdb_83357 | CC12CCC(CO1)C2O | 2.16442 | 1.92363 | 1.5539 | 1.4276 | 76.51 | -0.2404 | 0.0729 | 0.3133 | 996.7382 | 0.18448 | -424.246519 | -424.238494 | -424.23755 | -424.278324 | 32.848 | -1,999.671008 | -2,013.299248 | -2,025.154148 | -1,856.747048 |
gdb_128445 | COC(=O)c1ncno1 | 4.72702 | 1.10997 | 0.90402 | 1.644 | 62.21 | -0.3003 | -0.0786 | 0.2216 | 1,201.2425 | 0.089118 | -489.89968 | -489.891815 | -489.890871 | -489.933362 | 26.495 | -1,349.170078 | -1,355.788415 | -1,362.899347 | -1,260.035562 |
gdb_24148 | C(C1CN1)C1=CNC=N1 | 3.66536 | 1.11437 | 1.07322 | 4.246 | 77 | -0.2275 | 0.0227 | 0.2502 | 1,186.1294 | 0.150994 | -398.139362 | -398.131532 | -398.130588 | -398.172551 | 29.566 | -1,759.968217 | -1,771.052536 | -1,781.128448 | -1,637.556899 |
gdb_11570 | CCC(O)CC1CO1 | 5.10531 | 0.91654 | 0.87812 | 2.8351 | 71.92 | -0.26 | 0.0672 | 0.3272 | 1,386.2026 | 0.175068 | -386.120418 | -386.111039 | -386.110095 | -386.155004 | 33.632 | -1,824.389546 | -1,836.278959 | -1,847.541491 | -1,692.337807 |
gdb_57346 | CC(C)(C)C(C=O)C=O | 1.63608 | 1.57796 | 1.02366 | 2.8206 | 79.93 | -0.2504 | -0.0566 | 0.1938 | 1,270.8175 | 0.177452 | -424.246754 | -424.235849 | -424.234905 | -424.283652 | 38.89 | -1,999.818472 | -2,011.639487 | -2,023.494387 | -1,860.090416 |
gdb_61037 | CC(C=O)C1OCC1=O | 2.40414 | 1.30216 | 0.90097 | 3.2016 | 70.23 | -0.2556 | -0.0453 | 0.2103 | 1,258.7966 | 0.132458 | -458.962879 | -458.953562 | -458.952618 | -458.998192 | 32.315 | -1,685.693742 | -1,694.956402 | -1,704.439318 | -1,571.456984 |
gdb_85330 | OC1CC(=O)C2OCC12 | 2.45231 | 1.7117 | 1.16743 | 3.4413 | 67.52 | -0.2353 | -0.034 | 0.2013 | 1,037.8338 | 0.136447 | -458.959998 | -458.952182 | -458.951237 | -458.99258 | 29.598 | -1,683.885889 | -1,694.09044 | -1,703.572728 | -1,567.935403 |
gdb_43490 | N=C1OC(=O)N2CCC12 | 2.44539 | 1.99398 | 1.1995 | 3.226 | 66.75 | -0.2692 | -0.0083 | 0.2609 | 982.8507 | 0.115053 | -453.98104 | -453.974074 | -453.97313 | -454.012829 | 26.331 | -1,536.557443 | -1,545.517644 | -1,553.814568 | -1,433.120114 |
gdb_110100 | CCC1C(CO)C1(C)O | 1.77148 | 1.25309 | 0.92339 | 1.1833 | 82.59 | -0.2434 | 0.06 | 0.3034 | 1,414.9453 | 0.202642 | -425.409749 | -425.398547 | -425.397603 | -425.446433 | 40.854 | -2,101.756682 | -2,115.168432 | -2,128.209324 | -1,948.523377 |
gdb_4441 | CC1=C(O)OC(=N)O1 | 3.50842 | 1.95746 | 1.26874 | 3.7274 | 58.24 | -0.2077 | 0.0364 | 0.2441 | 894.7195 | 0.094399 | -435.757674 | -435.750215 | -435.749271 | -435.789288 | 27.04 | -1,312.512257 | -1,319.385363 | -1,326.496923 | -1,224.829797 |
gdb_111038 | OCC1N2CC1(C2)C#N | 2.82647 | 1.22007 | 0.98998 | 2.5434 | 73.81 | -0.2691 | 0.0094 | 0.2785 | 1,196.5571 | 0.137282 | -417.928414 | -417.920375 | -417.919431 | -417.961489 | 30.25 | -1,639.867387 | -1,649.932004 | -1,659.41492 | -1,524.122097 |
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