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_50442 | O=CC1CN=COC1=O | 2.66972 | 1.56499 | 1.02544 | 1.9641 | 62.6 | -0.2708 | -0.0445 | 0.2264 | 1,068.8483 | 0.100576 | -473.868973 | -473.861226 | -473.860282 | -473.902223 | 27.366 | -1,478.50533 | -1,486.086894 | -1,493.790822 | -1,382.722357 |
gdb_114095 | CC12COC1C(CO)O2 | 2.96222 | 1.28605 | 1.077 | 2.7899 | 71.13 | -0.2504 | 0.0506 | 0.301 | 1,175.4001 | 0.15821 | -460.118847 | -460.110139 | -460.109195 | -460.152323 | 32.691 | -1,783.222446 | -1,794.644365 | -1,805.313273 | -1,654.461991 |
gdb_85539 | CC1OC(=O)NC2CC12 | 2.45057 | 1.7285 | 1.15131 | 4.8652 | 72.14 | -0.2417 | 0.0482 | 0.2899 | 1,075.3423 | 0.149157 | -439.125686 | -439.117762 | -439.116817 | -439.158127 | 30.726 | -1,775.585661 | -1,786.610994 | -1,796.686279 | -1,652.809133 |
gdb_62928 | CC1(C)C2COCC1O2 | 2.56441 | 1.65642 | 1.49904 | 1.4141 | 77.31 | -0.2353 | 0.0812 | 0.3165 | 1,018.5717 | 0.18307 | -424.210911 | -424.202632 | -424.201688 | -424.242973 | 33.097 | -1,977.326667 | -1,990.79552 | -2,002.65042 | -1,834.563977 |
gdb_1800 | CC(=O)C1(C)CO1 | 3.77074 | 2.61256 | 1.80933 | 1.7933 | 57.34 | -0.2466 | -0.0235 | 0.2232 | 726.1598 | 0.122083 | -345.658421 | -345.650583 | -345.649638 | -345.690561 | 27.503 | -1,439.015561 | -1,447.428575 | -1,455.726126 | -1,341.297977 |
gdb_122350 | CCCOC1C(O)C1O | 3.22681 | 0.82478 | 0.78628 | 1.6027 | 75.52 | -0.2286 | 0.0605 | 0.2891 | 1,582.7415 | 0.180433 | -461.326509 | -461.316331 | -461.315387 | -461.36245 | 36.925 | -1,913.1896 | -1,925.466186 | -1,937.321086 | -1,772.604993 |
gdb_47837 | N=C1NC=NCCCO1 | 2.29738 | 1.8673 | 1.20746 | 1.5512 | 75.71 | -0.241 | -0.005 | 0.236 | 1,042.5945 | 0.150284 | -435.272663 | -435.264772 | -435.263827 | -435.304925 | 30.618 | -1,706.939942 | -1,717.985355 | -1,728.06064 | -1,583.690899 |
gdb_51768 | O=COC1CNC1C#N | 2.26745 | 1.33834 | 0.91169 | 7.1367 | 67.55 | -0.2668 | -0.0114 | 0.2553 | 1,224.3739 | 0.112029 | -453.939792 | -453.93122 | -453.930275 | -453.974619 | 29.457 | -1,510.673952 | -1,518.626373 | -1,526.92267 | -1,409.142996 |
gdb_60626 | CC1OC1C(O)C(C)=O | 2.7437 | 1.11414 | 0.91043 | 1.9266 | 72.87 | -0.2651 | -0.0286 | 0.2365 | 1,327.4011 | 0.155575 | -460.16492 | -460.15485 | -460.153906 | -460.200804 | 35.743 | -1,812.133668 | -1,822.700919 | -1,833.369827 | -1,684.884255 |
gdb_91906 | CC1CC(C)C2CC2O1 | 2.4061 | 1.47915 | 1.03284 | 1.3051 | 85.66 | -0.2359 | 0.0825 | 0.3184 | 1,252.4173 | 0.20631 | -388.294545 | -388.285577 | -388.284633 | -388.327725 | 35.485 | -2,166.140988 | -2,180.95522 | -2,193.996112 | -2,010.964915 |
gdb_55110 | C1C2(CN1C(=O)N)CO2 | 4.57151 | 0.96142 | 0.8609 | 3.9994 | 70.46 | -0.243 | 0.0469 | 0.29 | 1,319.2452 | 0.135964 | -455.139031 | -455.13057 | -455.129626 | -455.17256 | 31.419 | -1,635.355597 | -1,645.154778 | -1,654.637694 | -1,519.639173 |
gdb_17046 | CCN1C2CC1C2=O | 3.37146 | 1.80752 | 1.44893 | 1.9905 | 70.07 | -0.2466 | 0.0038 | 0.2504 | 918.8909 | 0.141684 | -363.805337 | -363.797838 | -363.796894 | -363.837332 | 28.152 | -1,615.087684 | -1,625.491156 | -1,634.9747 | -1,501.414429 |
gdb_74705 | NC1=NC2CC(C2)C1=O | 2.78714 | 1.79378 | 1.31371 | 0.8617 | 74.62 | -0.2299 | -0.0543 | 0.1756 | 975.6953 | 0.138701 | -418.030837 | -418.023543 | -418.022598 | -418.062175 | 29.505 | -1,704.138741 | -1,714.670853 | -1,724.153141 | -1,587.303468 |
gdb_86538 | CC1CC(C1)C(C)(C)O | 3.06995 | 0.96768 | 0.91646 | 1.3128 | 88.84 | -0.2583 | 0.065 | 0.3233 | 1,469.9103 | 0.226661 | -389.495263 | -389.484584 | -389.48364 | -389.530327 | 41.059 | -2,291.750719 | -2,307.268389 | -2,321.495273 | -2,124.385911 |
gdb_85488 | [NH3+]C1CC(=O)[N-]C1C#N | 3.36573 | 1.25234 | 1.08183 | 8.7159 | 72.53 | -0.2042 | -0.0052 | 0.199 | 1,101.4073 | 0.125505 | -434.040485 | -434.032579 | -434.031635 | -434.072972 | 29.94 | -1,561.588777 | -1,570.847672 | -1,579.737592 | -1,451.851886 |
gdb_61245 | CC1NC1C(O)CC#C | 3.39045 | 0.8335 | 0.7798 | 2.6146 | 81.95 | -0.245 | 0.0506 | 0.2957 | 1,541.6575 | 0.168003 | -403.08526 | -403.074803 | -403.073859 | -403.121443 | 37.737 | -1,886.551215 | -1,897.764801 | -1,909.026705 | -1,753.007887 |
gdb_40957 | C1CC2(C1)CCCOC2 | 3.12891 | 1.27394 | 1.13864 | 1.2524 | 85.04 | -0.2423 | 0.0808 | 0.3231 | 1,199.6309 | 0.208549 | -388.294283 | -388.286124 | -388.28518 | -388.326786 | 32.958 | -2,165.97658 | -2,181.298468 | -2,194.33936 | -2,010.375684 |
gdb_21753 | c1nn2c(o1)nnn2 | 5.9132 | 2.4772 | 1.74582 | 5.235 | 48.8 | -0.3067 | -0.0641 | 0.2426 | 632.8313 | 0.051457 | -425.636502 | -425.631753 | -425.630808 | -425.665419 | 17.489 | -915.410757 | -920.428946 | -925.167894 | -852.057448 |
gdb_89925 | CC1CC2(COC12)C#C | 3.18152 | 1.28824 | 1.0775 | 1.2212 | 82.41 | -0.2469 | 0.0311 | 0.278 | 1,173.9565 | 0.158116 | -385.826674 | -385.818043 | -385.817099 | -385.859848 | 33.176 | -1,873.232964 | -1,884.704456 | -1,895.373364 | -1,744.79505 |
gdb_103000 | CNC1(C#N)C(C)C1O | 2.0416 | 1.39996 | 1.14449 | 3.4294 | 77.36 | -0.2497 | 0.0208 | 0.2705 | 1,190.4378 | 0.158188 | -419.19513 | -419.185197 | -419.184253 | -419.229805 | 35.953 | -1,806.891458 | -1,817.544678 | -1,828.213586 | -1,678.77922 |
gdb_108509 | CCC12COC1COC2 | 2.45291 | 1.50612 | 1.14603 | 1.7649 | 77.15 | -0.2501 | 0.0669 | 0.317 | 1,156.4005 | 0.183526 | -424.211662 | -424.203112 | -424.202168 | -424.245008 | 32.365 | -1,977.797926 | -1,991.096725 | -2,002.951625 | -1,835.840958 |
gdb_42576 | O=C1C2C3C2N2CC1C32 | 3.09474 | 2.08352 | 1.64058 | 2.2256 | 70.95 | -0.2265 | -0.012 | 0.2146 | 831.4891 | 0.127318 | -400.705924 | -400.700073 | -400.699129 | -400.735956 | 24.772 | -1,649.199701 | -1,659.749382 | -1,668.639302 | -1,538.538489 |
gdb_91052 | OC1CC2N3CC3C12O | 2.19323 | 1.85576 | 1.56351 | 3.5096 | 70.47 | -0.2152 | 0.0563 | 0.2715 | 955.2036 | 0.147106 | -438.996994 | -438.989087 | -438.988142 | -439.028767 | 31.843 | -1,694.830273 | -1,705.866274 | -1,715.941558 | -1,571.634569 |
gdb_49126 | N=C1NC(=O)C=C1C=O | 2.74062 | 1.37101 | 0.91385 | 3.0755 | 71.04 | -0.2655 | -0.1152 | 0.1503 | 1,156.914 | 0.08996 | -452.807227 | -452.799621 | -452.798676 | -452.839742 | 27.509 | -1,427.830841 | -1,434.612331 | -1,441.722635 | -1,338.220046 |
gdb_7484 | CC1(COC1)OC=O | 4.13461 | 1.32567 | 1.21996 | 3.0137 | 61.57 | -0.2676 | -0.0036 | 0.2641 | 1,011.1921 | 0.128559 | -420.874261 | -420.866173 | -420.865229 | -420.907098 | 28.607 | -1,533.9332 | -1,543.077889 | -1,551.968436 | -1,427.269848 |
gdb_55629 | CC(=N)OC(C)(C)C#N | 2.71142 | 1.1318 | 0.97433 | 3.9961 | 77.56 | -0.2785 | 0.0116 | 0.29 | 1,295.4918 | 0.156076 | -419.236341 | -419.225973 | -419.225028 | -419.271554 | 37.282 | -1,832.751731 | -1,843.131985 | -1,853.800265 | -1,704.977094 |
gdb_73876 | CC1=C(C(=O)NC1)C=O | 2.23326 | 1.66581 | 0.96554 | 5.2816 | 74.49 | -0.2434 | -0.0733 | 0.1701 | 1,158.6681 | 0.123552 | -437.956133 | -437.947283 | -437.946339 | -437.990132 | 31.115 | -1,669.532248 | -1,678.199402 | -1,687.089322 | -1,561.10434 |
gdb_122101 | NCC(NCCO)C#N | 1.92183 | 1.00628 | 0.74727 | 5.9382 | 76.97 | -0.2486 | 0.0245 | 0.273 | 1,565.1692 | 0.171389 | -436.452785 | -436.442424 | -436.44148 | -436.489069 | 36.68 | -1,819.625498 | -1,830.89807 | -1,842.159974 | -1,685.529335 |
gdb_122770 | COCCNC(=N)C#N | 3.26219 | 0.74302 | 0.61899 | 4.2275 | 78.19 | -0.2487 | -0.0375 | 0.2112 | 1,756.2975 | 0.14686 | -435.268044 | -435.25793 | -435.256985 | -435.304597 | 34.617 | -1,704.041478 | -1,713.691938 | -1,723.767223 | -1,583.485076 |
gdb_57469 | CC(C)(C)C1OCC1=O | 2.40406 | 1.39297 | 1.12205 | 1.0163 | 78.76 | -0.2547 | -0.0321 | 0.2226 | 1,193.5244 | 0.179103 | -424.234113 | -424.224169 | -424.223225 | -424.268591 | 37.034 | -1,991.886131 | -2,004.310182 | -2,016.165082 | -1,850.639503 |
gdb_50828 | N=COC(=O)C1CCN1 | 4.45089 | 0.89762 | 0.8137 | 1.202 | 72.01 | -0.2385 | -0.0288 | 0.2097 | 1,407.4821 | 0.136128 | -455.148516 | -455.139702 | -455.138758 | -455.183408 | 30.679 | -1,641.30752 | -1,650.88519 | -1,660.368106 | -1,526.44639 |
gdb_94638 | CC1OCC1OCC#N | 3.66449 | 0.84814 | 0.7444 | 3.6324 | 73.41 | -0.2601 | 0.0028 | 0.2629 | 1,500.4517 | 0.145775 | -439.061456 | -439.052012 | -439.051068 | -439.097285 | 32.597 | -1,735.280758 | -1,745.352278 | -1,755.42819 | -1,614.63023 |
gdb_98758 | CCC(=O)C1CC2OC12 | 2.57757 | 1.32754 | 1.17458 | 3.1432 | 74.62 | -0.237 | -0.0166 | 0.2204 | 1,149.4665 | 0.157894 | -423.000721 | -422.991892 | -422.990947 | -423.035137 | 32.423 | -1,845.77317 | -1,857.119788 | -1,867.788069 | -1,717.858598 |
gdb_81805 | CC1N2CC2(C)C11CN1 | 2.03168 | 1.79821 | 1.31325 | 1.1452 | 82.72 | -0.2296 | 0.0728 | 0.3025 | 1,101.433 | 0.182091 | -383.207368 | -383.198443 | -383.197499 | -383.24041 | 34.702 | -1,950.904146 | -1,963.967628 | -1,975.822528 | -1,808.652248 |
gdb_65048 | CC1(CN1)C1(CC1)C#N | 2.28986 | 1.51255 | 1.21507 | 3.7059 | 79.58 | -0.2606 | 0.0343 | 0.2949 | 1,114.2633 | 0.159179 | -382.053141 | -382.044232 | -382.043288 | -382.086641 | 33.848 | -1,854.467935 | -1,865.764352 | -1,876.43326 | -1,725.874398 |
gdb_55989 | C1CN(C1=O)CC(=O)N | 3.08832 | 1.16422 | 0.92918 | 3.2111 | 70.61 | -0.2361 | 0.0125 | 0.2485 | 1,243.6871 | 0.136606 | -455.202213 | -455.193407 | -455.192463 | -455.236962 | 31.592 | -1,675.002871 | -1,684.585561 | -1,694.068477 | -1,560.052007 |
gdb_45921 | N=C1COC(=O)C(=O)N1 | 2.98858 | 1.50809 | 1.02852 | 4.0753 | 63.17 | -0.2814 | -0.0784 | 0.2029 | 1,057.8721 | 0.090489 | -489.942817 | -489.935369 | -489.934425 | -489.975412 | 27.022 | -1,376.238934 | -1,383.118942 | -1,390.229874 | -1,286.422315 |
gdb_56553 | CC(C#N)N(C)C(N)=O | 2.54443 | 1.10866 | 1.0222 | 3.8724 | 73.62 | -0.2545 | 0.0211 | 0.2756 | 1,263.2052 | 0.146609 | -435.317315 | -435.30706 | -435.306115 | -435.353255 | 35.97 | -1,734.959474 | -1,744.521456 | -1,754.59674 | -1,614.018409 |
gdb_114199 | CC1C(CO)CC11CO1 | 2.62211 | 1.16098 | 0.96608 | 2.7492 | 78.42 | -0.2546 | 0.0713 | 0.3259 | 1,298.5631 | 0.181097 | -424.189314 | -424.179851 | -424.178907 | -424.223562 | 35.544 | -1,963.774355 | -1,976.500238 | -1,988.355138 | -1,822.3834 |
gdb_77088 | CC1C(CC1(C)O)C=O | 2.69359 | 1.05535 | 0.93036 | 3.4104 | 80.35 | -0.2441 | -0.0204 | 0.2238 | 1,351.31 | 0.179397 | -424.235379 | -424.225325 | -424.224381 | -424.27021 | 37.441 | -1,992.680557 | -2,005.035582 | -2,016.890482 | -1,851.65544 |
gdb_55493 | CC(=O)CC#CCC#C | 5.87558 | 0.54587 | 0.5167 | 2.4084 | 83.71 | -0.2456 | -0.0152 | 0.2304 | 2,091.0919 | 0.130898 | -384.645667 | -384.634937 | -384.633993 | -384.685308 | 36.113 | -1,759.992063 | -1,768.369308 | -1,777.852224 | -1,648.98321 |
gdb_33735 | N#CC12CC(C1)C1CN21 | 3.19184 | 1.58471 | 1.32887 | 5.0119 | 76.4 | -0.2545 | 0.0219 | 0.2764 | 977.931 | 0.138786 | -380.825624 | -380.818938 | -380.817994 | -380.856525 | 27.636 | -1,712.04159 | -1,722.955854 | -1,732.43877 | -1,595.188119 |
gdb_101252 | CCC(O)C1CC1(C)C | 3.09211 | 0.86948 | 0.80711 | 1.3801 | 90.02 | -0.2523 | 0.075 | 0.3273 | 1,612.7556 | 0.226086 | -389.491381 | -389.480062 | -389.479117 | -389.527597 | 42.033 | -2,289.314729 | -2,304.430794 | -2,318.65705 | -2,122.672812 |
gdb_68690 | CC12COCC(O1)C=C2 | 2.67283 | 1.86477 | 1.55557 | 0.8029 | 75 | -0.2284 | 0.0097 | 0.2381 | 946.0086 | 0.160637 | -423.028248 | -423.020867 | -423.019923 | -423.059444 | 30.302 | -1,863.046611 | -1,875.301861 | -1,885.970769 | -1,733.11146 |
gdb_22827 | CC1COCCC1=NO | 2.19246 | 1.49833 | 0.95662 | 0.6035 | 78.63 | -0.2374 | 0.0091 | 0.2464 | 1,241.7441 | 0.171459 | -440.257772 | -440.248932 | -440.247988 | -440.291111 | 33.907 | -1,858.128195 | -1,870.355835 | -1,881.617739 | -1,722.544208 |
gdb_118877 | CCCC1(O)CC2OC12 | 3.04245 | 1.01965 | 0.91958 | 1.8538 | 78.16 | -0.2528 | 0.0635 | 0.3163 | 1,382.7267 | 0.180399 | -424.188348 | -424.178876 | -424.177932 | -424.222695 | 35.752 | -1,963.168182 | -1,975.888417 | -1,987.743317 | -1,821.83935 |
gdb_16982 | C1CC23CC(CO2)C13 | 3.80163 | 2.25881 | 2.16008 | 1.4941 | 72.18 | -0.2214 | 0.0828 | 0.3041 | 745.6092 | 0.156129 | -347.713955 | -347.708032 | -347.707087 | -347.743439 | 25.587 | -1,706.348828 | -1,718.630434 | -1,728.706346 | -1,584.722524 |
gdb_115080 | CCC1CN=COC1=O | 2.35105 | 1.55073 | 1.17602 | 2.1623 | 72.1 | -0.2756 | -0.0271 | 0.2485 | 1,107.3269 | 0.148207 | -439.136352 | -439.127845 | -439.126901 | -439.169998 | 31.079 | -1,782.278672 | -1,792.938168 | -1,803.01408 | -1,660.258292 |
gdb_20270 | C1C2C3CN4C2C1C34 | 4.44184 | 2.63875 | 2.37676 | 1.553 | 69.76 | -0.2223 | 0.0791 | 0.3014 | 664.5563 | 0.146562 | -326.658506 | -326.653519 | -326.652575 | -326.687171 | 22.157 | -1,659.625763 | -1,671.606165 | -1,681.089708 | -1,544.118926 |
gdb_71192 | CC12CC3C(C1C=O)N23 | 2.54429 | 1.69095 | 1.3985 | 1.1549 | 74.96 | -0.239 | -0.0297 | 0.2093 | 994.8273 | 0.147048 | -401.903519 | -401.895574 | -401.89463 | -401.936077 | 30.278 | -1,772.849722 | -1,783.862505 | -1,793.938417 | -1,650.402636 |
gdb_21284 | Cc1cc(n[nH]1)OC | 7.0033 | 1.268 | 1.08825 | 2.1623 | 68.28 | -0.2105 | 0.0321 | 0.2426 | 1,081.9091 | 0.130989 | -379.943588 | -379.935331 | -379.934387 | -379.977172 | 28.877 | -1,553.23726 | -1,562.275899 | -1,571.166447 | -1,446.93849 |
gdb_26686 | Cc1c(c([nH]c1N)C)O | 2.27223 | 1.53885 | 0.9327 | 1.8169 | 81.06 | -0.1708 | 0.0554 | 0.2263 | 1,258.3068 | 0.157668 | -419.246273 | -419.235428 | -419.234484 | -419.282786 | 37.643 | -1,838.98415 | -1,849.065083 | -1,859.733991 | -1,712.025275 |
gdb_55719 | NC(=O)CC1(CN1)C#N | 3.2388 | 1.0853 | 0.9068 | 6.3125 | 69.97 | -0.2583 | -0.0033 | 0.255 | 1,253.4967 | 0.124441 | -434.085687 | -434.076664 | -434.07572 | -434.120124 | 32.458 | -1,589.953439 | -1,598.511407 | -1,607.401327 | -1,481.44019 |
gdb_54495 | NC(=O)C12CC1CC2=O | 2.56862 | 1.66523 | 1.11917 | 1.7062 | 70.81 | -0.2465 | -0.0229 | 0.2235 | 1,055.5709 | 0.124375 | -437.919944 | -437.911817 | -437.910873 | -437.952774 | 30.685 | -1,646.823324 | -1,655.944168 | -1,664.834088 | -1,537.661859 |
gdb_7058 | CC(CC#C)CC#C | 5.9975 | 0.90689 | 0.8486 | 0.3699 | 79.82 | -0.2589 | 0.0368 | 0.2958 | 1,344.0155 | 0.150314 | -310.608934 | -310.599464 | -310.59852 | -310.643026 | 34.62 | -1,777.123058 | -1,787.179517 | -1,797.256057 | -1,658.644339 |
gdb_129588 | C#Cc1c([nH]nc1O)N | 2.08566 | 1.87536 | 0.98902 | 3.2788 | 74.03 | -0.2031 | 0.0195 | 0.2226 | 1,106.477 | 0.101308 | -432.859082 | -432.850535 | -432.849591 | -432.891811 | 32.18 | -1,448.099382 | -1,455.178938 | -1,462.882866 | -1,351.885309 |
gdb_34157 | C#CC12CC3C4C(C13)N24 | 3.83776 | 1.61758 | 1.41245 | 2.038 | 78.46 | -0.2309 | 0.029 | 0.2599 | 926.2884 | 0.124868 | -363.487322 | -363.480756 | -363.479812 | -363.517985 | 27.392 | -1,648.700831 | -1,658.802471 | -1,667.692391 | -1,538.691601 |
gdb_96441 | CC1CCCCC2CC12 | 1.97115 | 1.74613 | 1.1857 | 0.1679 | 91.39 | -0.2533 | 0.0784 | 0.3316 | 1,196.4029 | 0.232338 | -352.363267 | -352.35466 | -352.353716 | -352.3957 | 35.63 | -2,345.597894 | -2,362.41639 | -2,376.643274 | -2,176.838134 |
gdb_84415 | CN1C=NC(C=O)C1=N | 2.67853 | 1.49776 | 1.15012 | 4.4193 | 72.81 | -0.2316 | -0.0309 | 0.2007 | 1,081.0126 | 0.12408 | -434.088869 | -434.080219 | -434.079275 | -434.12303 | 30.148 | -1,591.950172 | -1,600.742201 | -1,609.632121 | -1,483.263731 |
gdb_49744 | O=CC1N=C2NC3C1C23 | 3.74594 | 1.41688 | 1.31421 | 3.9131 | 71.7 | -0.2367 | -0.0704 | 0.1663 | 968.7324 | 0.1115 | -416.666407 | -416.659428 | -416.658483 | -416.698252 | 26.98 | -1,475.798257 | -1,484.750927 | -1,493.047224 | -1,372.652092 |
gdb_71258 | CC12OC3CC1(O)CC23 | 2.22808 | 2.07898 | 1.65722 | 2.2875 | 73.97 | -0.233 | 0.0707 | 0.3036 | 929.5705 | 0.159326 | -422.991774 | -422.984022 | -422.983078 | -423.023402 | 31.471 | -1,840.158847 | -1,852.181292 | -1,862.8502 | -1,710.49478 |
gdb_74062 | NC1=CC(=O)C(C1)C#C | 2.77285 | 1.286 | 0.94207 | 6.2045 | 80.94 | -0.2204 | -0.0163 | 0.2041 | 1,212.2343 | 0.123841 | -400.761291 | -400.752629 | -400.751684 | -400.79488 | 32.622 | -1,683.942992 | -1,692.728745 | -1,701.618038 | -1,575.513829 |
gdb_35043 | C#CC1C2CCN=CN12 | 2.39117 | 1.68872 | 1.5556 | 2.248 | 78.35 | -0.2331 | -0.0059 | 0.2272 | 963.84 | 0.137 | -380.812513 | -380.804745 | -380.803801 | -380.844697 | 30 | -1,703.814319 | -1,714.049619 | -1,723.532535 | -1,587.765942 |
gdb_1838 | CC1=CC(=O)CC1 | 5.79053 | 2.0254 | 1.54316 | 4.111 | 65.26 | -0.2311 | -0.0364 | 0.1947 | 786.6695 | 0.125301 | -308.569875 | -308.563072 | -308.562127 | -308.600747 | 24.748 | -1,520.128002 | -1,529.191115 | -1,537.488666 | -1,421.870761 |
gdb_122299 | CCCCC12CC1OC2 | 4.72119 | 0.66706 | 0.6428 | 1.9816 | 86.29 | -0.2281 | 0.0751 | 0.3031 | 1,845.7804 | 0.204912 | -388.253393 | -388.243699 | -388.242755 | -388.288805 | 35.934 | -2,140.317737 | -2,154.676398 | -2,167.71729 | -1,986.542264 |
gdb_38492 | C1C2CC34CCC3(N4)C12 | 3.00531 | 1.74397 | 1.57895 | 1.9654 | 80.86 | -0.2124 | 0.0839 | 0.2963 | 949.5528 | 0.17431 | -365.957944 | -365.951085 | -365.950141 | -365.988682 | 29.391 | -1,943.335132 | -1,956.807123 | -1,968.069027 | -1,806.631041 |
gdb_88753 | CC1CN1C1CC2CC12 | 3.328 | 1.13489 | 1.11639 | 1.3116 | 86.16 | -0.2148 | 0.084 | 0.2988 | 1,239.5292 | 0.194689 | -367.148424 | -367.139841 | -367.138897 | -367.181811 | 33.711 | -2,062.520427 | -2,076.687697 | -2,089.135593 | -1,914.107645 |
gdb_118167 | CC#CCC(C)CCO | 5.28707 | 0.51008 | 0.48948 | 1.4814 | 91.89 | -0.2411 | 0.0584 | 0.2994 | 2,289.7383 | 0.202602 | -388.270691 | -388.258762 | -388.257818 | -388.309807 | 40.93 | -2,151.172388 | -2,164.128566 | -2,177.169458 | -1,999.721208 |
gdb_113758 | CCC1CC1C(O)C=O | 3.73328 | 0.8061 | 0.72056 | 2.384 | 80.79 | -0.2621 | -0.0348 | 0.2273 | 1,615.4573 | 0.180177 | -424.224632 | -424.214522 | -424.213578 | -424.260625 | 36.501 | -1,985.936718 | -1,998.256602 | -2,010.111502 | -1,845.640766 |
gdb_119866 | COCC1=CCOC1=O | 3.51126 | 0.9894 | 0.78326 | 3.8981 | 72.33 | -0.2653 | -0.0364 | 0.229 | 1,421.6047 | 0.135316 | -459.000057 | -458.991332 | -458.990387 | -459.034453 | 30.597 | -1,709.023272 | -1,718.657417 | -1,728.139706 | -1,594.211087 |
gdb_106119 | COC12C3CC1N(C)C23 | 3.14703 | 1.37493 | 1.18606 | 0.4928 | 79.45 | -0.2056 | 0.0901 | 0.2957 | 1,133.8682 | 0.170406 | -403.058413 | -403.049935 | -403.048991 | -403.091367 | 32.549 | -1,869.704481 | -1,882.159907 | -1,893.421811 | -1,734.134927 |
gdb_27540 | NC1=CC(=CN1)C1CN1 | 4.24436 | 0.98724 | 0.85265 | 3.5794 | 80.87 | -0.1849 | 0.0468 | 0.2317 | 1,350.5726 | 0.1502 | -398.130275 | -398.121777 | -398.120833 | -398.163755 | 32.138 | -1,754.266043 | -1,764.931186 | -1,775.007098 | -1,632.03733 |
gdb_64286 | CC1(C)COC2CCC12 | 2.5543 | 1.5617 | 1.28477 | 1.4377 | 83.96 | -0.2391 | 0.0757 | 0.3147 | 1,120.705 | 0.20648 | -388.295246 | -388.286454 | -388.28551 | -388.328283 | 34.973 | -2,166.580872 | -2,181.505546 | -2,194.546438 | -2,011.315065 |
gdb_82378 | CC1C2OC2CC2OC12 | 2.37547 | 1.98403 | 1.33503 | 3.1573 | 74.13 | -0.2448 | 0.0826 | 0.3274 | 1,003.0854 | 0.160384 | -423.00523 | -422.997599 | -422.996655 | -423.037091 | 30.178 | -1,848.602608 | -1,860.700982 | -1,871.36989 | -1,719.084751 |
gdb_2939 | OCC1CCC=C1 | 6.05407 | 1.77374 | 1.46234 | 1.3524 | 65.68 | -0.2333 | 0.0308 | 0.2641 | 844.7789 | 0.149484 | -309.725786 | -309.718666 | -309.717722 | -309.757038 | 26.255 | -1,617.620938 | -1,628.262236 | -1,637.746407 | -1,506.231188 |
gdb_16494 | CC1N2CC3C2C13C | 2.85445 | 2.52002 | 1.74243 | 1.762 | 74.49 | -0.2169 | 0.0925 | 0.3094 | 841.0501 | 0.165926 | -327.857177 | -327.849787 | -327.848842 | -327.888237 | 29.263 | -1,783.950984 | -1,796.200587 | -1,806.869495 | -1,656.576069 |
gdb_50945 | N=COC(CC#C)C#C | 3.13835 | 0.90655 | 0.7366 | 2.9667 | 78.96 | -0.2704 | 0.0116 | 0.282 | 1,488.4798 | 0.120262 | -400.667989 | -400.658039 | -400.657095 | -400.703848 | 34.793 | -1,625.395147 | -1,633.372669 | -1,642.262589 | -1,518.39043 |
gdb_68751 | CC12CC1(C)C(=O)OC2 | 2.46505 | 1.7031 | 1.22714 | 4.514 | 75.26 | -0.2577 | 0.0149 | 0.2726 | 1,068.7736 | 0.158933 | -423.074783 | -423.06608 | -423.065135 | -423.107724 | 32.904 | -1,892.247742 | -1,903.673426 | -1,914.341706 | -1,763.407594 |
gdb_55408 | CC(=O)[C-]1C[NH2+]CC1=O | 2.52874 | 1.41782 | 0.93936 | 9.2816 | 80.76 | -0.1813 | -0.0073 | 0.174 | 1,223.0133 | 0.148544 | -439.086725 | -439.077767 | -439.076823 | -439.121542 | 32.109 | -1,751.137283 | -1,761.513772 | -1,771.589684 | -1,629.851716 |
gdb_24619 | c1ccn(c1)C2CCC2 | 4.78195 | 1.00117 | 0.95288 | 2.0676 | 86.05 | -0.1999 | 0.0459 | 0.2458 | 1,308.2609 | 0.173718 | -366.036087 | -366.028267 | -366.027323 | -366.069139 | 30.608 | -1,992.370568 | -2,005.239522 | -2,016.501427 | -1,857.118533 |
gdb_75957 | CC1C(=O)CCOC1=O | 2.07575 | 1.89192 | 1.08701 | 3.7499 | 68.63 | -0.2609 | -0.0355 | 0.2254 | 1,091.1057 | 0.135444 | -459.02922 | -459.02085 | -459.019906 | -459.06259 | 30.867 | -1,727.323317 | -1,737.180228 | -1,746.663144 | -1,611.867308 |
gdb_36062 | N#CCC1(CCO1)C#N | 2.38363 | 1.39405 | 1.07823 | 6.9073 | 69.54 | -0.2961 | -0.0151 | 0.281 | 1,129.067 | 0.111998 | -416.807054 | -416.798461 | -416.797517 | -416.841231 | 30.033 | -1,564.055515 | -1,571.995386 | -1,580.29231 | -1,462.372701 |
gdb_44467 | O=C1CC2N3CC2(C3)C1 | 4.01709 | 1.35862 | 1.22523 | 1.7549 | 75.97 | -0.2282 | -0.0256 | 0.2027 | 1,034.1272 | 0.149477 | -401.87492 | -401.868125 | -401.867181 | -401.906121 | 28.227 | -1,754.903592 | -1,766.63801 | -1,776.713922 | -1,631.604976 |
gdb_30850 | CNc1c(nc(o1)O)N | 2.4555 | 1.39443 | 0.93211 | 1.3181 | 69.39 | -0.1866 | 0.0381 | 0.2247 | 1,223.9567 | 0.125271 | -471.229558 | -471.220811 | -471.219867 | -471.262994 | 32.322 | -1,543.557933 | -1,552.288466 | -1,561.178386 | -1,434.160524 |
gdb_83694 | OC1C2CCN2C1C=O | 2.30276 | 1.81525 | 1.48991 | 1.331 | 71.39 | -0.2249 | -0.0596 | 0.1653 | 965.7746 | 0.147888 | -439.034368 | -439.02635 | -439.025405 | -439.067629 | 30.321 | -1,718.282794 | -1,729.249142 | -1,739.324426 | -1,596.020823 |
gdb_57092 | CC(C#C)C1CCCC1 | 2.8612 | 1.07483 | 0.82327 | 0.6754 | 91.11 | -0.2567 | 0.0558 | 0.3125 | 1,454.5308 | 0.205794 | -351.145692 | -351.135847 | -351.134903 | -351.181146 | 37.018 | -2,209.410243 | -2,223.674778 | -2,236.71567 | -2,055.917149 |
gdb_130708 | O=C1NN=C2C3CC3N12 | 3.48536 | 1.69509 | 1.27071 | 3.659 | 67.17 | -0.2223 | -0.0019 | 0.2203 | 934.4447 | 0.103279 | -432.834584 | -432.82796 | -432.827016 | -432.865698 | 25.636 | -1,432.726666 | -1,441.012923 | -1,448.716851 | -1,335.499167 |
gdb_17219 | C#CC12CC3CN1C23 | 5.45065 | 1.7183 | 1.55744 | 2.0593 | 72.52 | -0.2362 | 0.033 | 0.2692 | 830.2927 | 0.119321 | -325.421194 | -325.414826 | -325.413882 | -325.451371 | 25.64 | -1,511.052967 | -1,520.389674 | -1,528.687225 | -1,409.865886 |
gdb_44460 | O=C1CC23CC(N2)C3O1 | 4.19056 | 1.45363 | 1.32989 | 5.3066 | 69.33 | -0.2527 | 0.0118 | 0.2646 | 958.3403 | 0.126561 | -437.83353 | -437.827186 | -437.826242 | -437.864178 | 26.117 | -1,592.597762 | -1,602.837454 | -1,611.727374 | -1,482.067071 |
gdb_17405 | CC1NC11CN2CC12 | 4.43772 | 1.51953 | 1.47418 | 2.2922 | 72.04 | -0.2215 | 0.0726 | 0.2941 | 939.3205 | 0.154455 | -343.908929 | -343.901568 | -343.900624 | -343.940334 | 28.575 | -1,667.821658 | -1,679.200279 | -1,689.276818 | -1,547.040608 |
gdb_61227 | CC1(CC1)N(C)CC#N | 3.04776 | 0.97904 | 0.93585 | 4.3122 | 83.41 | -0.2321 | 0.0277 | 0.2598 | 1,371.3858 | 0.180893 | -383.257457 | -383.247478 | -383.246533 | -383.292262 | 36.931 | -1,982.335444 | -1,994.737532 | -2,006.591804 | -1,841.189845 |
gdb_76650 | CC(=O)NC1C(O)C1O | 2.86574 | 1.20238 | 1.05193 | 2.9071 | 68.88 | -0.2393 | 0.0111 | 0.2504 | 1,202.3414 | 0.146572 | -476.23218 | -476.222865 | -476.22192 | -476.267119 | 34.004 | -1,705.735752 | -1,715.887592 | -1,725.962877 | -1,584.270717 |
gdb_105699 | OCC1(CCC=O)CN1 | 2.95479 | 0.79953 | 0.68805 | 2.9265 | 76.76 | -0.2488 | -0.0185 | 0.2303 | 1,631.5403 | 0.168905 | -440.258491 | -440.248365 | -440.247421 | -440.294917 | 35.672 | -1,858.579374 | -1,870.000038 | -1,881.261942 | -1,724.932507 |
gdb_78111 | CC12OC(C)(C)C1C2O | 2.21177 | 1.71536 | 1.19069 | 1.8183 | 78.59 | -0.2292 | 0.0728 | 0.302 | 1,133.5835 | 0.179797 | -424.198744 | -424.189211 | -424.188267 | -424.23204 | 37.147 | -1,969.691765 | -1,982.373722 | -1,994.228622 | -1,827.703421 |
gdb_62362 | CC1(C#N)C2CC1C2=O | 2.36357 | 1.84961 | 1.20011 | 5.6314 | 73.66 | -0.2604 | -0.0137 | 0.2467 | 1,019.829 | 0.123654 | -400.72409 | -400.716101 | -400.715157 | -400.756481 | 30.266 | -1,660.59903 | -1,669.807097 | -1,678.697017 | -1,551.418111 |
gdb_112682 | COC1CC(C)C(=O)O1 | 2.45557 | 1.35237 | 1.14083 | 3.5243 | 71.55 | -0.2629 | 0.012 | 0.2749 | 1,173.0881 | 0.15902 | -460.215274 | -460.206258 | -460.205314 | -460.249359 | 32.761 | -1,843.731256 | -1,854.959902 | -1,865.62881 | -1,715.352955 |
gdb_52778 | CC#CC1(O)C2COC12 | 2.595 | 1.20084 | 0.93532 | 0.9407 | 78.01 | -0.2182 | 0.0344 | 0.2527 | 1,292.6686 | 0.133419 | -421.743304 | -421.734141 | -421.733196 | -421.778711 | 32.949 | -1,684.584306 | -1,693.94423 | -1,703.426519 | -1,570.662557 |
gdb_127042 | CCOc1noc(=O)o1 | 6.61748 | 0.85201 | 0.76205 | 5.1896 | 60.88 | -0.271 | 0.0122 | 0.2832 | 1,423.5425 | 0.099757 | -510.976747 | -510.968673 | -510.967728 | -511.010388 | 28.184 | -1,409.458633 | -1,416.834373 | -1,424.537674 | -1,313.664991 |
gdb_49753 | O=CC1C=CC2CC1O2 | 3.52042 | 1.33437 | 1.17894 | 3.3079 | 73.19 | -0.2361 | -0.0387 | 0.1974 | 1,060.497 | 0.136884 | -421.813362 | -421.806064 | -421.80512 | -421.845566 | 28.22 | -1,728.546332 | -1,739.07656 | -1,748.559476 | -1,612.614671 |
gdb_9713 | NC1(CCC=C1)C#N | 3.58652 | 1.61318 | 1.55665 | 4.697 | 70.49 | -0.2524 | -0.0075 | 0.2448 | 894.8554 | 0.131971 | -342.801877 | -342.794225 | -342.793281 | -342.833925 | 28.54 | -1,600.988185 | -1,610.407095 | -1,619.297642 | -1,493.981585 |
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