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_90999 | CC1OC2C3CC2C1O3 | 3.54856 | 1.564 | 1.522 | 1.8003 | 73.67 | -0.2263 | 0.0921 | 0.3184 | 960.4824 | 0.161735 | -423.011342 | -423.004563 | -423.003619 | -423.042184 | 28.328 | -1,852.437943 | -1,865.070955 | -1,875.739863 | -1,722.280654 |
gdb_115538 | CCC1OCC1(C)C#C | 2.55302 | 1.08927 | 1.01919 | 1.2026 | 85.15 | -0.2484 | 0.0432 | 0.2916 | 1,336.8958 | 0.179891 | -387.046213 | -387.036128 | -387.035184 | -387.081187 | 37.338 | -2,010.653043 | -2,022.989242 | -2,034.844142 | -1,869.973682 |
gdb_88366 | CC(O)(C#N)C1CC1O | 2.30614 | 1.4171 | 1.1631 | 5.2328 | 72.21 | -0.2866 | 0.029 | 0.3156 | 1,132.4133 | 0.145817 | -439.078745 | -439.069446 | -439.068501 | -439.112468 | 35.184 | -1,746.129761 | -1,756.292269 | -1,766.367554 | -1,624.157699 |
gdb_95534 | OC1CCC=CC1C#N | 2.23233 | 1.57678 | 1.14136 | 4.6217 | 77.21 | -0.2676 | -0.0027 | 0.265 | 1,112.8502 | 0.148967 | -401.97662 | -401.968244 | -401.9673 | -402.009604 | 31.768 | -1,818.721257 | -1,829.463584 | -1,839.539496 | -1,696.54149 |
gdb_7018 | N=C(CC#N)OC=O | 8.48519 | 0.92171 | 0.84807 | 2.4335 | 57.5 | -0.31 | -0.0491 | 0.261 | 1,222.3285 | 0.081982 | -414.689577 | -414.681582 | -414.680638 | -414.723105 | 26.507 | -1,257.852458 | -1,263.500667 | -1,270.01923 | -1,178.004448 |
gdb_77323 | CC1C(NCC1=O)C#N | 2.42318 | 1.32995 | 1.18753 | 3.1728 | 72.26 | -0.2574 | -0.0365 | 0.2209 | 1,120.3552 | 0.136469 | -418.040422 | -418.03183 | -418.030886 | -418.074099 | 31.368 | -1,710.153415 | -1,719.87102 | -1,729.353936 | -1,594.785886 |
gdb_26885 | CC1=C(O)OC(=N)N=C1 | 3.12267 | 1.46589 | 1.00379 | 3.4897 | 74.98 | -0.217 | -0.051 | 0.166 | 1,120.5253 | 0.112761 | -453.988942 | -453.980747 | -453.979803 | -454.022842 | 29.709 | -1,541.516019 | -1,549.705012 | -1,558.001936 | -1,439.403362 |
gdb_100190 | CC(CO)(C=O)C1CC1 | 2.15702 | 1.30408 | 1.0665 | 2.7128 | 78.32 | -0.2412 | -0.0178 | 0.2234 | 1,249.5103 | 0.179506 | -424.213996 | -424.203552 | -424.202608 | -424.250215 | 37.646 | -1,979.262532 | -1,991.372829 | -2,003.227729 | -1,839.108397 |
gdb_105793 | CC1C2C3CN3C12CO | 2.50229 | 1.47029 | 1.13935 | 1.9579 | 78.65 | -0.2174 | 0.065 | 0.2824 | 1,148.2267 | 0.170512 | -403.04481 | -403.036032 | -403.035088 | -403.078155 | 33.781 | -1,861.168476 | -1,873.43565 | -1,884.697554 | -1,725.844278 |
gdb_2376 | CC1CC1C(N)=O | 4.43512 | 1.98202 | 1.78638 | 3.3467 | 61.84 | -0.2437 | 0.0297 | 0.2734 | 778.3064 | 0.136667 | -325.807685 | -325.799975 | -325.799031 | -325.83934 | 28.182 | -1,520.409126 | -1,529.791013 | -1,538.682188 | -1,415.649636 |
gdb_46785 | O=C1CC2CC(C2)CO1 | 2.82201 | 1.58905 | 1.24222 | 4.2732 | 74.96 | -0.2584 | 0.0094 | 0.2678 | 1,044.6413 | 0.161384 | -423.05048 | -423.042835 | -423.041891 | -423.083353 | 29.567 | -1,876.997391 | -1,889.086979 | -1,899.755887 | -1,748.114572 |
gdb_130619 | c1c(=O)c(=O)cnon1 | 2.6901 | 1.71611 | 1.04773 | 0.7936 | 64.96 | -0.2839 | -0.1337 | 0.1502 | 1,002.5021 | 0.063403 | -488.589334 | -488.582014 | -488.581069 | -488.622741 | 25.826 | -1,154.76779 | -1,159.951014 | -1,165.875326 | -1,078.831671 |
gdb_129674 | C(=N)Nc1c([nH]nn1)N | 3.26419 | 1.39705 | 0.98723 | 3.1414 | 72.53 | -0.1911 | 0.0122 | 0.2033 | 1,117.5877 | 0.115913 | -446.30736 | -446.299518 | -446.298574 | -446.340107 | 29.552 | -1,419.57596 | -1,427.985208 | -1,436.282132 | -1,316.019405 |
gdb_29856 | CN1C=C2CCN2C1=O | 3.42288 | 1.49018 | 1.06125 | 4.0035 | 77.13 | -0.1835 | 0.0373 | 0.2208 | 1,109.7779 | 0.13759 | -418.028363 | -418.020222 | -418.019278 | -418.061595 | 29.572 | -1,702.586284 | -1,712.586895 | -1,722.069811 | -1,586.939513 |
gdb_117302 | CCOC(=N)CC(C)=O | 4.38844 | 0.70808 | 0.6249 | 3.4424 | 78.15 | -0.248 | -0.0248 | 0.2232 | 1,814.6226 | 0.167722 | -440.321661 | -440.310987 | -440.310043 | -440.359232 | 36.778 | -1,898.219118 | -1,909.295906 | -1,920.55781 | -1,765.290749 |
gdb_51042 | C1C(CO1)(C#N)OC=O | 2.34251 | 1.3338 | 0.9904 | 2.2945 | 63.45 | -0.2906 | -0.0293 | 0.2613 | 1,160.2261 | 0.098753 | -473.814741 | -473.806109 | -473.805165 | -473.849492 | 29.072 | -1,444.474262 | -1,451.500481 | -1,459.204409 | -1,349.63318 |
gdb_17793 | C1CC(C1)C2CCC2 | 5.24622 | 1.16193 | 1.01348 | 0.0001 | 82.51 | -0.2697 | 0.0892 | 0.3589 | 1,226.6488 | 0.202138 | -313.05164 | -313.043657 | -313.042712 | -313.08442 | 30.681 | -2,054.239818 | -2,068.783594 | -2,081.23149 | -1,908.195883 |
gdb_55964 | CC(=N)OC1CCC1=O | 3.2363 | 1.09213 | 0.88842 | 4.0455 | 74.39 | -0.2443 | -0.0405 | 0.2037 | 1,329.6815 | 0.14531 | -439.097903 | -439.08858 | -439.087636 | -439.133313 | 33.136 | -1,758.151579 | -1,768.299027 | -1,778.374939 | -1,637.238124 |
gdb_76914 | CC1(O)C(O)C1N1CC1 | 2.38952 | 1.26346 | 1.08516 | 1.5365 | 76.49 | -0.2192 | 0.0772 | 0.2964 | 1,224.8256 | 0.168419 | -440.225545 | -440.215862 | -440.214917 | -440.259979 | 36.33 | -1,837.905463 | -1,849.604113 | -1,860.865389 | -1,703.008598 |
gdb_32979 | Cn1cncc1CCO | 3.20547 | 1.0087 | 0.81963 | 2.6301 | 78.13 | -0.2149 | 0.0305 | 0.2454 | 1,396.0657 | 0.160241 | -419.239539 | -419.230196 | -419.229251 | -419.274683 | 33.067 | -1,834.758505 | -1,845.781955 | -1,856.450236 | -1,706.940569 |
gdb_3628 | C1C2C3C2C2C1C32 | 4.40559 | 4.3555 | 3.24966 | 0.0269 | 61.98 | -0.2174 | 0.0936 | 0.3111 | 514.9266 | 0.128173 | -271.336957 | -271.332362 | -271.331418 | -271.364834 | 20.053 | -1,510.645714 | -1,521.094994 | -1,529.393173 | -1,410.765106 |
gdb_128394 | CNC=[NH+]C1=CN=N[N-]1 | 7.33793 | 0.70123 | 0.64328 | 14.5971 | 90.87 | -0.1947 | -0.0599 | 0.1347 | 1,672.6686 | 0.125509 | -430.200776 | -430.191997 | -430.191053 | -430.235527 | 30.223 | -1,501.297712 | -1,510.008165 | -1,518.898085 | -1,392.621311 |
gdb_120819 | CCCC1NC1CC=O | 4.27362 | 0.59814 | 0.56399 | 3.2642 | 85.05 | -0.2391 | -0.0186 | 0.2206 | 2,014.6148 | 0.192344 | -404.338704 | -404.328193 | -404.327249 | -404.376125 | 36.807 | -2,045.246986 | -2,058.203792 | -2,070.651688 | -1,899.109553 |
gdb_77360 | CN1C(COC1=O)C=O | 3.09007 | 1.26586 | 0.94409 | 2.0544 | 66.42 | -0.26 | -0.053 | 0.2071 | 1,179.1176 | 0.123813 | -475.075709 | -475.067039 | -475.066094 | -475.109954 | 29.94 | -1,607.891411 | -1,616.670889 | -1,625.560182 | -1,499.361847 |
gdb_116771 | CCC(O)CN=COC | 3.79385 | 0.65959 | 0.59652 | 1.9812 | 83.11 | -0.2331 | 0.0263 | 0.2594 | 1,936.6701 | 0.190884 | -441.475797 | -441.46432 | -441.463376 | -441.513507 | 39.425 | -1,994.598225 | -2,006.94823 | -2,019.396126 | -1,848.386118 |
gdb_68394 | OC12CC(C1)CN1CC21 | 2.52899 | 1.94313 | 1.4301 | 2.2771 | 77.45 | -0.2196 | 0.0717 | 0.2913 | 971.5901 | 0.173172 | -403.110596 | -403.103332 | -403.102388 | -403.14158 | 30.914 | -1,902.449783 | -1,915.667005 | -1,926.928909 | -1,765.644036 |
gdb_77461 | CC12C(O)C1(O)CC2O | 2.46381 | 1.42554 | 1.17384 | 2.4049 | 71.97 | -0.2361 | 0.0534 | 0.2896 | 1,119.0749 | 0.156775 | -460.121022 | -460.111532 | -460.110588 | -460.154603 | 36.139 | -1,784.587278 | -1,795.518485 | -1,806.187393 | -1,655.892712 |
gdb_76026 | NC1C(C#C)C1(O)C#N | 2.63279 | 1.24843 | 1.07937 | 3.5213 | 75.07 | -0.2468 | -0.0032 | 0.2436 | 1,143.176 | 0.110258 | -416.755904 | -416.746434 | -416.74549 | -416.789996 | 34.289 | -1,531.958429 | -1,539.347975 | -1,547.644899 | -1,430.222278 |
gdb_73178 | CC12OCC1OC2C#C | 2.46874 | 1.51482 | 1.38595 | 1.5634 | 74.14 | -0.2445 | 0.0154 | 0.2599 | 1,034.4864 | 0.1337 | -421.747928 | -421.739521 | -421.738577 | -421.7809 | 31.7 | -1,687.485908 | -1,697.320229 | -1,706.803145 | -1,572.036174 |
gdb_96266 | CC1CC(=O)NCCO1 | 2.22068 | 1.52794 | 0.97327 | 2.98 | 76.26 | -0.2373 | 0.0295 | 0.2668 | 1,227.4072 | 0.17222 | -440.327577 | -440.318827 | -440.317882 | -440.361038 | 33.346 | -1,901.931461 | -1,914.215577 | -1,925.476854 | -1,766.42403 |
gdb_67414 | NC12C3NC1CC23C#N | 2.80567 | 1.54542 | 1.29996 | 3.0782 | 75.05 | -0.2326 | 0.0153 | 0.2479 | 1,001.1525 | 0.12602 | -396.87083 | -396.863045 | -396.862101 | -396.903289 | 29.636 | -1,591.80459 | -1,601.140042 | -1,610.029962 | -1,482.306152 |
gdb_52664 | CC#CC(O)C(O)C#C | 3.60763 | 0.8244 | 0.69366 | 1.0471 | 80.57 | -0.2469 | 0.0216 | 0.2685 | 1,600.1627 | 0.130854 | -421.750667 | -421.739505 | -421.738561 | -421.789433 | 38.023 | -1,689.204655 | -1,697.310189 | -1,706.793105 | -1,577.390709 |
gdb_53710 | CC#CCCCNC=O | 5.28014 | 0.4544 | 0.44894 | 3.7144 | 86.78 | -0.2431 | 0.0305 | 0.2736 | 2,444.1105 | 0.16896 | -403.157122 | -403.145973 | -403.145029 | -403.197169 | 36.929 | -1,931.645267 | -1,942.424617 | -1,953.686521 | -1,800.526634 |
gdb_61111 | OC(CC#N)(C#C)C#N | 2.50672 | 1.25847 | 1.0332 | 6.0749 | 68.83 | -0.3144 | -0.0319 | 0.2825 | 1,145.3022 | 0.085971 | -415.577899 | -415.568582 | -415.567638 | -415.612201 | 32.683 | -1,420.60131 | -1,426.309759 | -1,433.420691 | -1,332.367897 |
gdb_78005 | CN1CC2(C#N)C(N)C12 | 3.02737 | 1.27692 | 1.05646 | 4.83 | 79.49 | -0.2189 | 0.0177 | 0.2367 | 1,168.8373 | 0.148298 | -398.086577 | -398.07784 | -398.076895 | -398.119632 | 32.834 | -1,726.845155 | -1,737.360323 | -1,747.435607 | -1,604.34975 |
gdb_18089 | OCCN1C2CCC12 | 4.99915 | 1.2261 | 1.19435 | 2.946 | 71.92 | -0.244 | 0.0861 | 0.33 | 1,080.042 | 0.166416 | -365.007154 | -364.999464 | -364.99852 | -365.039617 | 29.355 | -1,741.387048 | -1,753.447771 | -1,764.117307 | -1,614.636505 |
gdb_125830 | Cc1c(non1)C2CC2 | 3.01648 | 1.29596 | 0.98204 | 4.1102 | 74.98 | -0.2669 | -0.0342 | 0.2328 | 1,205.4746 | 0.135962 | -417.968657 | -417.960451 | -417.959507 | -418.002662 | 29.878 | -1,665.120232 | -1,675.080055 | -1,684.562971 | -1,549.958525 |
gdb_37836 | C1OCC23OC4C2OC134 | 3.0668 | 1.96847 | 1.69859 | 1.0465 | 63.77 | -0.2437 | 0.0427 | 0.2865 | 824.949 | 0.112086 | -457.615325 | -457.608872 | -457.607928 | -457.646267 | 25.61 | -1,467.943099 | -1,477.225839 | -1,485.522763 | -1,364.33446 |
gdb_11021 | CC12CN=C(N)C1O2 | 4.41099 | 1.73052 | 1.44995 | 1.9449 | 65.94 | -0.2292 | 0.0173 | 0.2466 | 887.0132 | 0.131287 | -379.923347 | -379.916045 | -379.915101 | -379.954388 | 28.331 | -1,540.53585 | -1,550.173761 | -1,559.064308 | -1,432.641325 |
gdb_26814 | c1c([nH]c(c1O)O)C#N | 3.88468 | 1.08843 | 0.85133 | 5.0543 | 72.01 | -0.2033 | -0.0163 | 0.187 | 1,228.2081 | 0.089671 | -452.787835 | -452.779571 | -452.778626 | -452.820593 | 30.213 | -1,415.662187 | -1,422.030775 | -1,429.14108 | -1,326.203876 |
gdb_114600 | CCC1OC2CC12C=O | 3.36693 | 1.05998 | 0.92803 | 2.0298 | 77.73 | -0.2493 | -0.0308 | 0.2185 | 1,314.8701 | 0.157284 | -423.001009 | -422.992041 | -422.991097 | -423.034963 | 32.974 | -1,845.953893 | -1,857.213287 | -1,867.882195 | -1,717.749412 |
gdb_108936 | CNC1=NC2(CC2)CO1 | 4.72872 | 1.01444 | 0.90949 | 1.6053 | 80.17 | -0.1981 | 0.0612 | 0.2593 | 1,333.4217 | 0.160134 | -419.213563 | -419.204707 | -419.203763 | -419.247768 | 32.472 | -1,818.458331 | -1,829.787379 | -1,840.456287 | -1,690.051164 |
gdb_42398 | O=C(CC1CO1)C1CN1 | 5.11832 | 0.74809 | 0.72987 | 1.71 | 73.26 | -0.2588 | -0.0308 | 0.228 | 1,565.6014 | 0.146686 | -439.049223 | -439.040297 | -439.039353 | -439.084524 | 31.558 | -1,727.604441 | -1,738.00101 | -1,748.076922 | -1,606.622588 |
gdb_27466 | OC1=NC(=N)N=CC=C1 | 2.57659 | 1.7566 | 1.17254 | 4.0574 | 73.34 | -0.2502 | -0.0875 | 0.1628 | 1,003.9037 | 0.10317 | -432.892108 | -432.885038 | -432.884094 | -432.923701 | 27.157 | -1,468.823494 | -1,476.829881 | -1,484.533809 | -1,371.896571 |
gdb_114727 | OCC1CC2OC2C1=O | 2.80437 | 1.44314 | 1.15047 | 3.9246 | 67.64 | -0.2518 | -0.0449 | 0.2068 | 1,076.0337 | 0.136308 | -458.964226 | -458.956287 | -458.955343 | -458.997093 | 29.933 | -1,686.538997 | -1,696.666364 | -1,706.14928 | -1,570.767351 |
gdb_3428 | O=C1NCC2OC12 | 5.06186 | 2.96878 | 2.11094 | 4.0786 | 49.96 | -0.2449 | 0.0066 | 0.2514 | 592.5765 | 0.091935 | -360.527434 | -360.521917 | -360.520973 | -360.556704 | 20.606 | -1,208.558489 | -1,215.761664 | -1,222.280855 | -1,128.78829 |
gdb_122410 | OCCCC1CC(=O)O1 | 5.03301 | 0.61621 | 0.58137 | 4.8009 | 72.91 | -0.2711 | 0.0121 | 0.2832 | 1,866.9826 | 0.158071 | -460.188701 | -460.179188 | -460.178244 | -460.224406 | 33.55 | -1,827.056459 | -1,837.973233 | -1,848.642142 | -1,699.694723 |
gdb_56862 | CC(C#C)C1CC(=O)N1 | 2.64658 | 1.20232 | 1.00708 | 3.9633 | 77.77 | -0.2478 | 0.0366 | 0.2844 | 1,235.7586 | 0.145825 | -401.941049 | -401.931725 | -401.930781 | -401.975585 | 34.386 | -1,796.400135 | -1,806.547583 | -1,816.623495 | -1,675.194261 |
gdb_5421 | c1coc(=O)n1C=O | 4.10352 | 2.06493 | 1.37368 | 5.9388 | 54.08 | -0.2471 | -0.0415 | 0.2056 | 796.6854 | 0.072411 | -434.597566 | -434.591189 | -434.590245 | -434.6284 | 22.716 | -1,212.385666 | -1,218.160631 | -1,224.086199 | -1,137.584711 |
gdb_159 | C1CCCC1 | 6.46711 | 6.46539 | 3.72933 | 0.001 | 52 | -0.3078 | 0.0844 | 0.3922 | 414.0869 | 0.140316 | -196.432825 | -196.427608 | -196.426663 | -196.462198 | 18.624 | -1,378.157229 | -1,388.214943 | -1,396.513749 | -1,284.09865 |
gdb_52525 | CC#CC(=O)C1(CC1)O | 3.47141 | 0.93714 | 0.78957 | 3.2679 | 81.49 | -0.2466 | -0.0521 | 0.1945 | 1,467.8017 | 0.132334 | -421.802946 | -421.7929 | -421.791956 | -421.839571 | 34.97 | -1,722.010198 | -1,730.816032 | -1,740.298948 | -1,608.852755 |
gdb_22059 | CC(=NO)CNC(=O)C | 3.9506 | 0.74343 | 0.71351 | 3.0254 | 77.38 | -0.2431 | 0.0046 | 0.2477 | 1,630.2493 | 0.156238 | -456.34554 | -456.334617 | -456.333673 | -456.38398 | 37.315 | -1,764.599234 | -1,774.630593 | -1,785.299501 | -1,638.593544 |
gdb_30361 | CC1CCN2C=CN=C12 | 2.90911 | 1.67712 | 1.11907 | 3.6592 | 81.45 | -0.2104 | 0.0396 | 0.25 | 1,094.4672 | 0.16322 | -382.128703 | -382.121144 | -382.1202 | -382.160718 | 29.411 | -1,901.88377 | -1,914.027324 | -1,924.696232 | -1,772.358382 |
gdb_40838 | C1OC1C1CCOCO1 | 3.70063 | 1.14372 | 0.98443 | 2.6676 | 71.53 | -0.2586 | 0.0879 | 0.3464 | 1,222.7398 | 0.160566 | -460.136585 | -460.128685 | -460.12774 | -460.16948 | 30.001 | -1,794.3532 | -1,806.282146 | -1,816.950427 | -1,665.228163 |
gdb_123285 | C#CC#Cc1n[nH]nn1 | 10.28819 | 0.69154 | 0.64799 | 2.1007 | 85.45 | -0.2537 | -0.0624 | 0.1913 | 1,567.5883 | 0.066664 | -410.514906 | -410.507623 | -410.506679 | -410.547334 | 25.973 | -1,220.540146 | -1,225.747215 | -1,231.672155 | -1,144.141552 |
gdb_106771 | CCC12CC1(O)CC2C | 1.99528 | 1.56074 | 1.11362 | 0.9938 | 86.11 | -0.2376 | 0.0806 | 0.3182 | 1,239.591 | 0.20444 | -388.270557 | -388.260702 | -388.259758 | -388.304754 | 38.032 | -2,151.088302 | -2,165.345934 | -2,178.386826 | -1,996.550405 |
gdb_110321 | CN1CC2(O)C(CO)C12 | 2.0022 | 1.48639 | 1.03314 | 1.5334 | 76.11 | -0.2016 | 0.0659 | 0.2675 | 1,225.4514 | 0.169187 | -440.214143 | -440.204519 | -440.203575 | -440.24852 | 35.768 | -1,830.750605 | -1,842.486278 | -1,853.748182 | -1,695.817972 |
gdb_52476 | CC#CC#CC(O)C#N | 4.55023 | 0.55144 | 0.50371 | 4.7017 | 90.74 | -0.2556 | -0.0422 | 0.2134 | 2,094.4532 | 0.098173 | -399.503678 | -399.493608 | -399.492664 | -399.542632 | 33.329 | -1,522.631136 | -1,528.756251 | -1,536.460179 | -1,430.939521 |
gdb_53220 | CC#CC1CC(=O)C=C1 | 4.4984 | 0.7793 | 0.72226 | 3.6942 | 84.81 | -0.237 | -0.0469 | 0.1902 | 1,579.5941 | 0.135013 | -384.703539 | -384.69446 | -384.693516 | -384.739938 | 31.805 | -1,796.307263 | -1,805.720526 | -1,815.203442 | -1,683.264027 |
gdb_1017 | C#Cc1cc[nH]c1 | 9.0876 | 1.91529 | 1.58189 | 2.834 | 65.16 | -0.2054 | 0.0167 | 0.2222 | 727.2033 | 0.091471 | -286.24688 | -286.240878 | -286.239934 | -286.276357 | 23.043 | -1,305.860034 | -1,312.760123 | -1,319.279314 | -1,226.731777 |
gdb_130060 | C#CCn1nc(nn1)N | 4.19845 | 1.02299 | 0.90686 | 2.3711 | 70.17 | -0.2349 | -0.0194 | 0.2155 | 1,251.6501 | 0.101544 | -428.994063 | -428.98591 | -428.984965 | -429.027577 | 29.522 | -1,371.926064 | -1,379.252232 | -1,386.955532 | -1,275.844396 |
gdb_64463 | CC1(O)COCOC1=N | 2.25733 | 1.73778 | 1.33464 | 2.5441 | 68.42 | -0.2637 | 0.013 | 0.2767 | 1,021.218 | 0.147718 | -476.230974 | -476.222482 | -476.221537 | -476.264046 | 32.406 | -1,704.978976 | -1,715.647257 | -1,725.722541 | -1,582.342382 |
gdb_16268 | O=C1OC2CC12C#C | 3.51835 | 1.98972 | 1.43995 | 3.9786 | 61.8 | -0.2625 | -0.0109 | 0.2516 | 824.3648 | 0.082467 | -381.29796 | -381.291255 | -381.29031 | -381.328832 | 25.203 | -1,309.660229 | -1,316.119179 | -1,322.637115 | -1,228.761768 |
gdb_123381 | C#CCNc1ccon1 | 3.61515 | 1.01351 | 0.95272 | 2.9799 | 72.14 | -0.228 | -0.0004 | 0.2275 | 1,246.5802 | 0.112646 | -416.753991 | -416.745847 | -416.744903 | -416.788074 | 29.734 | -1,530.758005 | -1,538.979628 | -1,547.276552 | -1,429.016206 |
gdb_89451 | CN1CC2(O)CC=CC12 | 2.49744 | 1.61865 | 1.22969 | 1.1401 | 80.71 | -0.2067 | 0.0198 | 0.2265 | 1,096.2884 | 0.170814 | -403.12809 | -403.11961 | -403.118665 | -403.160976 | 33.053 | -1,913.427426 | -1,925.881597 | -1,937.142873 | -1,777.815201 |
gdb_66305 | OC1(COCC1=O)C=O | 2.41438 | 1.52905 | 1.26322 | 2.5805 | 63.15 | -0.2493 | -0.0659 | 0.1834 | 1,021.2929 | 0.110653 | -494.915211 | -494.906988 | -494.906044 | -494.948282 | 30.004 | -1,519.44841 | -1,527.619832 | -1,535.916756 | -1,416.919715 |
gdb_110613 | CCN1C2C3CC3(O)C12 | 3.11036 | 1.28848 | 1.1495 | 1.7349 | 79.08 | -0.2302 | 0.0682 | 0.2984 | 1,165.3359 | 0.170181 | -403.077452 | -403.068788 | -403.067843 | -403.110702 | 33.548 | -1,881.651625 | -1,893.990334 | -1,905.251611 | -1,746.267813 |
gdb_20871 | CCCc1conn1 | 6.74975 | 1.04119 | 0.9604 | 3.6628 | 66.8 | -0.2671 | -0.0363 | 0.2308 | 1,209.3795 | 0.130193 | -379.909579 | -379.901828 | -379.900884 | -379.942593 | 27.457 | -1,531.896306 | -1,541.252465 | -1,550.143013 | -1,425.239856 |
gdb_121939 | CCOCC(C)C1CC1 | 3.87521 | 0.66371 | 0.60148 | 0.9103 | 90.91 | -0.2483 | 0.0922 | 0.3406 | 1,972.2803 | 0.226862 | -389.479479 | -389.468389 | -389.467445 | -389.516637 | 39.901 | -2,281.846117 | -2,297.105881 | -2,311.332765 | -2,115.795313 |
gdb_39801 | C1OC11C2OC1C21CO1 | 3.55475 | 1.46827 | 1.1961 | 1.8752 | 65.87 | -0.2594 | 0.0521 | 0.3115 | 1,006.6564 | 0.110828 | -457.617946 | -457.610907 | -457.609963 | -457.649354 | 27.572 | -1,469.5878 | -1,478.50282 | -1,486.799744 | -1,366.271581 |
gdb_82402 | CC1C2CC2NCC1=O | 2.29897 | 1.77835 | 1.14302 | 3.2192 | 78.52 | -0.218 | -0.0087 | 0.2092 | 1,105.3977 | 0.172067 | -403.15148 | -403.143031 | -403.142087 | -403.1849 | 32.744 | -1,928.104861 | -1,940.578485 | -1,951.840389 | -1,792.827726 |
gdb_18685 | O=C1COCC2OC12 | 3.23463 | 2.35148 | 1.57021 | 2.6284 | 57.52 | -0.246 | -0.0397 | 0.2062 | 784.0633 | 0.107801 | -419.66409 | -419.65759 | -419.656646 | -419.694924 | 24.291 | -1,402.391626 | -1,410.755694 | -1,418.460249 | -1,307.842335 |
gdb_26521 | OC12CC1N1C=NC=C21 | 4.01536 | 1.48021 | 1.23446 | 3.1375 | 71.47 | -0.2208 | 0.0057 | 0.2264 | 976.5249 | 0.114632 | -416.764546 | -416.757845 | -416.756901 | -416.795503 | 26.727 | -1,537.381362 | -1,546.508481 | -1,554.805405 | -1,433.67797 |
gdb_26514 | CC12CC1C1=CN=CN21 | 3.77814 | 1.51822 | 1.24673 | 4.285 | 78.84 | -0.2129 | 0.0182 | 0.2311 | 1,014.5812 | 0.138017 | -380.845458 | -380.838294 | -380.83735 | -380.876912 | 28.192 | -1,724.487603 | -1,735.101918 | -1,744.584834 | -1,607.981145 |
gdb_11818 | CN1CC2(C1=O)CC2 | 3.91823 | 1.66899 | 1.31205 | 3.5172 | 71.84 | -0.2392 | 0.0361 | 0.2752 | 965.3259 | 0.142211 | -363.871886 | -363.863847 | -363.862903 | -363.904496 | 28.829 | -1,656.847781 | -1,666.912398 | -1,676.395941 | -1,543.560443 |
gdb_90918 | CC1OC2C3CC12CO3 | 3.52138 | 1.4445 | 1.37547 | 2.5353 | 75.34 | -0.2334 | 0.0467 | 0.2801 | 1,015.7607 | 0.159954 | -422.907911 | -422.900663 | -422.899719 | -422.939133 | 29.853 | -1,787.53406 | -1,799.87277 | -1,810.541678 | -1,657.615224 |
gdb_125127 | CC1=C(OC=N)C=NO1 | 3.30184 | 1.12353 | 0.86478 | 1.8899 | 71.38 | -0.2488 | -0.0232 | 0.2256 | 1,275.7081 | 0.11167 | -453.93208 | -453.923624 | -453.92268 | -453.966399 | 29.393 | -1,505.834602 | -1,513.859815 | -1,522.156739 | -1,403.984872 |
gdb_106054 | COC12C3OC(C13)C2O | 2.70415 | 1.66184 | 1.32629 | 1.1529 | 66.7 | -0.2216 | 0.0703 | 0.2919 | 994.8773 | 0.135002 | -458.873876 | -458.865995 | -458.865051 | -458.906361 | 30.182 | -1,629.843558 | -1,640.007322 | -1,649.490238 | -1,513.832205 |
gdb_48153 | C1CC(C1)NC(=N)C=O | 5.11676 | 0.73131 | 0.69932 | 3.7378 | 81.05 | -0.2323 | -0.0678 | 0.1645 | 1,630.8027 | 0.158997 | -419.207948 | -419.198662 | -419.197718 | -419.243795 | 33.311 | -1,814.934868 | -1,825.994087 | -1,836.662995 | -1,687.558071 |
gdb_130211 | NC1=NNN=C(N)C1=N | 2.52302 | 1.84862 | 1.07056 | 1.4444 | 77.53 | -0.1827 | -0.0313 | 0.1515 | 1,046.0456 | 0.115998 | -446.300727 | -446.292836 | -446.291891 | -446.332632 | 31.056 | -1,415.413693 | -1,423.792193 | -1,432.08849 | -1,311.328775 |
gdb_112883 | CCN1CC(C)CC1=O | 2.52789 | 1.19785 | 0.89228 | 3.6519 | 83.69 | -0.231 | 0.0387 | 0.2697 | 1,391.5412 | 0.194837 | -404.411775 | -404.40212 | -404.401176 | -404.446776 | 35.501 | -2,091.099696 | -2,104.59365 | -2,117.041546 | -1,943.443691 |
gdb_74462 | CC1=CC2(CC2)C(=O)N1 | 2.99538 | 1.40125 | 1.03817 | 3.4286 | 80.84 | -0.2025 | 0.0029 | 0.2054 | 1,170.9852 | 0.147959 | -401.998074 | -401.989666 | -401.988722 | -402.030814 | 32.257 | -1,832.183835 | -1,842.906082 | -1,852.981994 | -1,709.850956 |
gdb_98352 | CCC(=O)C(C)NC=O | 3.71454 | 0.82041 | 0.7359 | 2.9053 | 77.33 | -0.2508 | -0.029 | 0.2217 | 1,586.5617 | 0.16845 | -440.342289 | -440.331762 | -440.330818 | -440.378971 | 36.701 | -1,911.163373 | -1,922.332406 | -1,933.59431 | -1,777.677149 |
gdb_69035 | OC12CC1(OC2=O)C#N | 2.83575 | 1.42023 | 1.18317 | 5.0397 | 61.5 | -0.2877 | -0.0436 | 0.2441 | 1,008.5237 | 0.075857 | -472.611631 | -472.603908 | -472.602963 | -472.644046 | 28.013 | -1,317.363529 | -1,323.183048 | -1,329.700356 | -1,234.427547 |
gdb_88120 | CC1CC11COCC1=O | 2.57771 | 1.43834 | 1.09343 | 2.3235 | 76.66 | -0.24 | -0.0217 | 0.2183 | 1,159.1973 | 0.158902 | -423.039772 | -423.031154 | -423.03021 | -423.0732 | 32.139 | -1,870.278024 | -1,881.757046 | -1,892.425954 | -1,741.743473 |
gdb_15299 | O=CN1CC1CC#C | 3.50841 | 1.40772 | 1.11948 | 3.3631 | 68.16 | -0.2526 | -0.0011 | 0.2515 | 1,042.0758 | 0.116993 | -362.617987 | -362.609848 | -362.608903 | -362.651112 | 28.881 | -1,497.866493 | -1,506.091253 | -1,514.388177 | -1,398.273285 |
gdb_108951 | CCC1=NC2C(O)C2O1 | 3.01811 | 1.37507 | 1.22641 | 0.4407 | 71.87 | -0.2368 | 0.0185 | 0.2553 | 1,095.8913 | 0.147363 | -439.08246 | -439.073772 | -439.072828 | -439.116566 | 31.675 | -1,748.460957 | -1,759.006873 | -1,769.082785 | -1,626.729231 |
gdb_30848 | CNc1c(nc(o1)N)N | 2.37205 | 1.43061 | 0.92803 | 0.6793 | 73.91 | -0.1739 | 0.0448 | 0.2187 | 1,246.7897 | 0.137481 | -451.347182 | -451.33793 | -451.336985 | -451.381233 | 33.615 | -1,605.097113 | -1,614.399307 | -1,623.881595 | -1,489.348058 |
gdb_15953 | C#CC1CCC11CO1 | 3.10154 | 1.90164 | 1.34636 | 1.7061 | 70.71 | -0.2506 | 0.041 | 0.2915 | 922.6945 | 0.129201 | -346.536988 | -346.529433 | -346.528489 | -346.568824 | 28.702 | -1,595.643063 | -1,605.123469 | -1,614.014016 | -1,488.863621 |
gdb_104961 | CNC1(CC1)C(=O)C#N | 2.1226 | 1.6004 | 1.06843 | 3.4258 | 74.65 | -0.2434 | -0.0848 | 0.1586 | 1,142.6565 | 0.13435 | -418.003605 | -417.994213 | -417.993269 | -418.038158 | 33.616 | -1,687.050416 | -1,696.266014 | -1,705.74893 | -1,572.232585 |
gdb_118308 | OCCC(O)COC=O | 5.79778 | 0.58198 | 0.54954 | 4.6603 | 70.21 | -0.2718 | 0.0128 | 0.2847 | 1,931.565 | 0.156348 | -497.307541 | -497.297023 | -497.296079 | -497.344242 | 36.197 | -1,764.953776 | -1,775.239276 | -1,785.908184 | -1,637.961015 |
gdb_48884 | O=CC12CN3C(CC1)C23 | 3.27734 | 1.50922 | 1.26369 | 1.5052 | 74.9 | -0.2369 | -0.0318 | 0.205 | 1,014.9105 | 0.149154 | -401.919687 | -401.912448 | -401.911504 | -401.951467 | 28.563 | -1,782.995287 | -1,794.451092 | -1,804.527004 | -1,660.059999 |
gdb_110885 | COC1C2OC(C)OC12 | 2.57076 | 1.51806 | 1.27148 | 1.4965 | 71.58 | -0.2348 | 0.077 | 0.3118 | 1,086.7643 | 0.15786 | -460.123995 | -460.115271 | -460.114327 | -460.157712 | 32.182 | -1,786.452862 | -1,797.864741 | -1,808.533649 | -1,657.843637 |
gdb_94357 | CC1OCC11OC1C=O | 2.94212 | 1.09875 | 0.99791 | 1.2215 | 70.26 | -0.2635 | -0.0491 | 0.2144 | 1,236.7373 | 0.13283 | -458.92791 | -458.919058 | -458.918114 | -458.962117 | 31.573 | -1,663.75038 | -1,673.304832 | -1,682.787748 | -1,548.819596 |
gdb_67752 | CC12C=CC3=CCC1C23 | 2.84912 | 1.96162 | 1.38445 | 0.6614 | 86.74 | -0.1887 | -0.0148 | 0.1739 | 971.7818 | 0.160264 | -348.694468 | -348.687213 | -348.686269 | -348.7255 | 30.152 | -1,926.948362 | -1,939.283934 | -1,949.952842 | -1,797.422347 |
gdb_90526 | CC1CN2C(CC12)C#N | 4.38495 | 1.02846 | 0.94615 | 5.3656 | 79.87 | -0.2364 | 0.0143 | 0.2507 | 1,275.529 | 0.160255 | -382.039549 | -382.031211 | -382.030267 | -382.07336 | 31.365 | -1,845.938833 | -1,857.593557 | -1,868.262465 | -1,717.540451 |
gdb_98804 | CNC(=O)C1CCC1=O | 2.80815 | 1.23271 | 0.90812 | 1.5761 | 74.66 | -0.2429 | -0.0352 | 0.2077 | 1,285.4299 | 0.146484 | -439.130934 | -439.121518 | -439.120574 | -439.166407 | 33.007 | -1,778.878828 | -1,788.967918 | -1,799.04383 | -1,658.004907 |
gdb_81403 | OC1C2CC1C(N2)C#N | 4.16029 | 1.14477 | 1.08614 | 5.436 | 72 | -0.241 | 0.0255 | 0.2666 | 1,120.764 | 0.138181 | -417.982425 | -417.974884 | -417.97394 | -418.014319 | 29.607 | -1,673.759776 | -1,684.136892 | -1,693.619808 | -1,557.273398 |
gdb_26561 | c1coc(c(c1=O)O)N | 2.42255 | 1.89406 | 1.06415 | 4.1564 | 69.97 | -0.2032 | -0.0306 | 0.1727 | 1,032.4559 | 0.102191 | -473.876082 | -473.868507 | -473.867562 | -473.907869 | 29.223 | -1,482.966292 | -1,490.655787 | -1,498.359088 | -1,386.265272 |
gdb_114757 | OCC1CN2CC2C1O | 2.42241 | 1.44881 | 1.09889 | 2.0982 | 73.68 | -0.2263 | 0.0614 | 0.2878 | 1,152.7496 | 0.171799 | -440.246866 | -440.238005 | -440.237061 | -440.280477 | 33.593 | -1,851.284582 | -1,863.499045 | -1,874.760949 | -1,715.871277 |
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