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_115681 | CCC1OCC1C(C)=O | 2.31595 | 1.21153 | 0.97564 | 3.1254 | 79.1 | -0.2468 | -0.022 | 0.2248 | 1,331.0188 | 0.180341 | -424.233514 | -424.223402 | -424.222458 | -424.269738 | 35.708 | -1,991.510253 | -2,003.828882 | -2,015.683782 | -1,851.359255 |
gdb_100434 | CC(=NCCC#C)OC | 3.99215 | 0.66128 | 0.57543 | 1.2 | 85.15 | -0.249 | 0.0249 | 0.2739 | 1,893.6258 | 0.166984 | -403.12325 | -403.112206 | -403.111262 | -403.161485 | 38.005 | -1,910.390282 | -1,921.23552 | -1,932.497424 | -1,778.134603 |
gdb_117406 | CCCC(=N)OCC#N | 4.89717 | 0.60833 | 0.54843 | 2.1803 | 79.28 | -0.2865 | -0.0009 | 0.2856 | 1,979.0686 | 0.157317 | -419.225246 | -419.214954 | -419.21401 | -419.262209 | 35.305 | -1,825.789519 | -1,836.217463 | -1,846.886371 | -1,699.113022 |
gdb_106961 | CC1(O)CC2(CO)CC12 | 3.35904 | 1.03472 | 0.96295 | 2.2549 | 78.96 | -0.2434 | 0.069 | 0.3124 | 1,320.1203 | 0.180545 | -424.193266 | -424.183643 | -424.182699 | -424.227374 | 36.954 | -1,966.254271 | -1,978.879752 | -1,990.734652 | -1,824.775464 |
gdb_73242 | OC12CCC1NCC2=O | 2.20339 | 1.90379 | 1.38457 | 1.276 | 70.68 | -0.2238 | -0.0339 | 0.19 | 990.4999 | 0.14875 | -439.08675 | -439.07888 | -439.077935 | -439.119139 | 30.883 | -1,751.152971 | -1,762.212189 | -1,772.287474 | -1,628.343812 |
gdb_110028 | CCC1N(C)CCC1=O | 1.90132 | 1.54908 | 1.05248 | 2.3797 | 82.17 | -0.2097 | -0.0176 | 0.192 | 1,262.2791 | 0.193786 | -404.370229 | -404.360603 | -404.359659 | -404.40494 | 35.799 | -2,065.029208 | -2,078.541359 | -2,090.989255 | -1,917.191225 |
gdb_37606 | C1CC23OC4C2C(=C1)C34 | 2.36175 | 1.9857 | 1.1601 | 2.5502 | 81 | -0.2276 | -0.0272 | 0.2004 | 1,032.9106 | 0.136838 | -384.690011 | -384.682567 | -384.681623 | -384.722327 | 28.856 | -1,787.818322 | -1,798.257561 | -1,807.740477 | -1,672.212966 |
gdb_76796 | CC1C(O)C(O)C11CO1 | 1.99322 | 1.79566 | 1.16267 | 2.5492 | 70.95 | -0.2422 | 0.0429 | 0.2851 | 1,104.0999 | 0.157298 | -460.124189 | -460.114901 | -460.113957 | -460.15808 | 34.733 | -1,786.574599 | -1,797.632562 | -1,808.30147 | -1,658.074561 |
gdb_70927 | CC12CC3(C1)CCOC23 | 3.3082 | 1.49347 | 1.26785 | 1.3405 | 83.09 | -0.2437 | 0.093 | 0.3367 | 1,079.9478 | 0.184026 | -387.03124 | -387.023455 | -387.02251 | -387.063194 | 31.563 | -2,001.25735 | -2,015.036821 | -2,026.891093 | -1,858.682913 |
gdb_70792 | CC12CC3(O)C(CC13)O2 | 2.9719 | 1.69154 | 1.44236 | 2.3229 | 74.69 | -0.2365 | 0.0729 | 0.3094 | 975.8451 | 0.159348 | -422.990554 | -422.98298 | -422.982036 | -423.021857 | 31.416 | -1,839.393286 | -1,851.527428 | -1,862.196336 | -1,709.525279 |
gdb_28232 | c1c2c(oc1N)COC2 | 4.85083 | 1.19708 | 0.97307 | 2.9658 | 73.29 | -0.1841 | 0.0342 | 0.2183 | 1,158.6795 | 0.126221 | -437.894615 | -437.886889 | -437.885944 | -437.927003 | 28.756 | -1,630.929149 | -1,640.301623 | -1,649.190916 | -1,521.490324 |
gdb_99703 | CC#CC(CO)C1CC1 | 2.2364 | 0.95483 | 0.69802 | 1.7934 | 87.99 | -0.2407 | 0.0584 | 0.2991 | 1,656.4615 | 0.180631 | -387.04932 | -387.038649 | -387.037705 | -387.086731 | 37.634 | -2,012.602713 | -2,024.571192 | -2,036.426092 | -1,873.452592 |
gdb_102554 | COC(CO)C1(C)CC1 | 1.97071 | 1.41301 | 1.06873 | 2.0461 | 81.89 | -0.2451 | 0.0718 | 0.3168 | 1,284.1677 | 0.203638 | -425.399607 | -425.389015 | -425.388071 | -425.435541 | 39.007 | -2,095.392486 | -2,109.187016 | -2,122.227908 | -1,941.688549 |
gdb_24324 | c1cnc2c[nH]cc2n1 | 3.98128 | 1.73259 | 1.20723 | 2.9741 | 79.4 | -0.2063 | -0.0556 | 0.1507 | 938.1426 | 0.106097 | -395.793087 | -395.787209 | -395.786265 | -395.82313 | 24.174 | -1,543.362778 | -1,552.117784 | -1,559.821712 | -1,445.71924 |
gdb_21921 | C(c1c(nno1)O)O | 3.61406 | 1.92915 | 1.293 | 2.5445 | 52.98 | -0.2485 | -0.0446 | 0.2039 | 855.2525 | 0.082761 | -451.758862 | -451.751481 | -451.750537 | -451.791202 | 25.741 | -1,164.653566 | -1,170.686438 | -1,177.205001 | -1,083.804052 |
gdb_74994 | CC1=CC2CCC2OC1 | 3.47112 | 1.29163 | 1.04154 | 1.1354 | 85.8 | -0.2298 | 0.0247 | 0.2545 | 1,216.3483 | 0.183807 | -387.093 | -387.084777 | -387.083833 | -387.125626 | 32.294 | -2,040.012306 | -2,053.516927 | -2,065.371827 | -1,897.859555 |
gdb_12087 | CC1CC1C1(C)CO1 | 3.27864 | 1.47411 | 1.41683 | 1.88 | 74.42 | -0.2519 | 0.0814 | 0.3333 | 1,018.9263 | 0.175345 | -348.974303 | -348.965548 | -348.964604 | -349.007801 | 32.84 | -1,869.376921 | -1,881.658528 | -1,892.921059 | -1,736.898476 |
gdb_84121 | CC1C=C(C)C2OCC12 | 2.3274 | 1.65792 | 1.12432 | 1.6776 | 84.06 | -0.2352 | 0.0187 | 0.2539 | 1,163.2993 | 0.183268 | -387.092523 | -387.083928 | -387.082984 | -387.125543 | 33.058 | -2,039.712984 | -2,052.984172 | -2,064.839072 | -1,897.807472 |
gdb_102603 | COC(CO)CC#CC | 3.25282 | 0.73449 | 0.63631 | 2.48 | 84.25 | -0.2393 | 0.0525 | 0.2917 | 1,797.8213 | 0.179152 | -424.18969 | -424.178201 | -424.177257 | -424.228423 | 38.979 | -1,964.010299 | -1,975.464848 | -1,987.319748 | -1,825.433721 |
gdb_22716 | ON=C1CC2(OC12)C#N | 4.8604 | 0.95717 | 0.87353 | 3.6804 | 69.66 | -0.2732 | -0.0372 | 0.236 | 1,246.1129 | 0.087716 | -452.660465 | -452.652717 | -452.651773 | -452.693024 | 28.558 | -1,335.736365 | -1,342.428749 | -1,349.539681 | -1,246.15318 |
gdb_65828 | CC1(CCC(=O)O1)C#N | 2.612 | 1.31668 | 1.23667 | 4.7203 | 68.97 | -0.2844 | -0.0074 | 0.277 | 1,087.639 | 0.123969 | -437.951306 | -437.943039 | -437.942095 | -437.984298 | 30.603 | -1,666.503262 | -1,675.536254 | -1,684.426174 | -1,557.443453 |
gdb_102869 | CN=CNC(=NC)OC | 3.05662 | 0.92967 | 0.81093 | 2.3724 | 85.56 | -0.2243 | 0.0075 | 0.2317 | 1,520.7442 | 0.168829 | -436.460981 | -436.450112 | -436.449168 | -436.497687 | 37.078 | -1,824.768562 | -1,835.722359 | -1,846.984263 | -1,690.937207 |
gdb_73744 | NC1=C(C#N)C(=N)OC1 | 2.16611 | 1.81182 | 0.99288 | 7.6945 | 74.98 | -0.2338 | -0.0378 | 0.196 | 1,101.6497 | 0.102168 | -432.914393 | -432.906142 | -432.905197 | -432.947344 | 29.864 | -1,482.807532 | -1,490.072831 | -1,497.776132 | -1,386.732767 |
gdb_122301 | CCCOC12CC1CC2 | 4.79545 | 0.73371 | 0.70411 | 0.7761 | 87.29 | -0.2398 | 0.092 | 0.3318 | 1,738.822 | 0.204819 | -388.258692 | -388.248971 | -388.248027 | -388.29419 | 36.069 | -2,143.642908 | -2,157.984626 | -2,171.025518 | -1,989.9214 |
gdb_127782 | Cn1c2c(con2)nn1 | 3.56832 | 1.70935 | 1.16424 | 1.0499 | 67.31 | -0.2502 | -0.0665 | 0.1836 | 959.8304 | 0.091009 | -448.869873 | -448.863125 | -448.862181 | -448.901391 | 24.767 | -1,306.26666 | -1,313.585925 | -1,320.696857 | -1,215.670048 |
gdb_76060 | OC1C(C#C)C11COC1 | 2.72777 | 1.25879 | 1.10541 | 2.2384 | 75.26 | -0.2453 | 0.0277 | 0.273 | 1,149.1522 | 0.133454 | -421.742264 | -421.733235 | -421.732291 | -421.776299 | 32.845 | -1,683.931697 | -1,693.375707 | -1,702.858623 | -1,569.149005 |
gdb_87347 | OC1CC1(OC=N)C#N | 2.66053 | 1.38809 | 1.06027 | 4.764 | 68.6 | -0.2494 | -0.0198 | 0.2295 | 1,109.5422 | 0.11154 | -453.92269 | -453.914285 | -453.913341 | -453.955891 | 30.879 | -1,499.942293 | -1,507.999508 | -1,516.296432 | -1,397.391007 |
gdb_26531 | Cc1c(c(=O)cco1)N | 2.37403 | 1.83489 | 1.04317 | 3.5773 | 76.75 | -0.2077 | -0.0301 | 0.1777 | 1,091.7101 | 0.125224 | -437.942549 | -437.934401 | -437.933456 | -437.975096 | 30.881 | -1,661.008165 | -1,670.115831 | -1,679.005124 | -1,551.669115 |
gdb_35592 | C#CC1CN=C(N1)C#C | 3.44338 | 1.10224 | 0.95064 | 2.3392 | 81.01 | -0.2336 | -0.0287 | 0.2049 | 1,227.2498 | 0.111983 | -379.608712 | -379.600357 | -379.599413 | -379.64189 | 31.267 | -1,576.269978 | -1,584.359824 | -1,592.656748 | -1,474.216306 |
gdb_70961 | CC12CC3(CC1N23)C#C | 3.88799 | 1.27845 | 1.14066 | 1.7974 | 83.66 | -0.2434 | 0.0204 | 0.2638 | 1,119.6791 | 0.146954 | -364.730748 | -364.722724 | -364.72178 | -364.762818 | 31.872 | -1,801.110217 | -1,812.074055 | -1,822.149967 | -1,678.61293 |
gdb_120012 | CCNC1C(C)OC1=O | 2.55132 | 1.15869 | 0.87591 | 4.8451 | 75.76 | -0.2308 | 0.0086 | 0.2395 | 1,361.2296 | 0.169812 | -440.305239 | -440.295574 | -440.29463 | -440.340168 | 35.172 | -1,887.914165 | -1,899.62411 | -1,910.886014 | -1,753.327917 |
gdb_1920 | CC12CC(C1)C=C2 | 4.64219 | 2.84168 | 2.44488 | 0.1766 | 68.19 | -0.2212 | 0.018 | 0.2391 | 643.7864 | 0.14978 | -272.554824 | -272.548828 | -272.547883 | -272.584029 | 24.764 | -1,647.016597 | -1,658.363842 | -1,667.847386 | -1,534.59836 |
gdb_107337 | CCC12CC1C=CCC2 | 3.14362 | 1.2392 | 1.0386 | 0.3752 | 90.74 | -0.219 | 0.0249 | 0.2439 | 1,266.8537 | 0.207649 | -351.168744 | -351.16005 | -351.159106 | -351.201705 | 34.786 | -2,223.875581 | -2,238.862378 | -2,251.90327 | -2,068.818107 |
gdb_56881 | CC(C#C)C1CC(C)C1 | 3.12898 | 0.91024 | 0.75512 | 0.713 | 92.36 | -0.2548 | 0.0573 | 0.3121 | 1,587.5714 | 0.203853 | -351.123397 | -351.113158 | -351.112214 | -351.158638 | 38.644 | -2,195.41993 | -2,209.437226 | -2,222.478118 | -2,041.793177 |
gdb_106584 | COC12CC(C=C1)C2O | 2.70066 | 1.4946 | 1.31494 | 2.4757 | 75.65 | -0.2395 | -0.0007 | 0.2388 | 1,061.4774 | 0.15908 | -422.97993 | -422.971805 | -422.97086 | -423.012323 | 32.222 | -1,832.726631 | -1,844.515015 | -1,855.183295 | -1,703.542608 |
gdb_7989 | CC1CC(O)CC1=O | 3.40289 | 1.59131 | 1.15972 | 2.2125 | 67.78 | -0.2368 | -0.0167 | 0.2202 | 1,031.2008 | 0.153179 | -384.977578 | -384.96937 | -384.968425 | -385.010195 | 30.739 | -1,735.098781 | -1,745.945901 | -1,756.021813 | -1,615.182438 |
gdb_70523 | CC12CC1OC=NCC2 | 2.53565 | 1.67949 | 1.21974 | 2.1587 | 79.36 | -0.2358 | 0.0233 | 0.2591 | 1,077.9431 | 0.172151 | -403.142102 | -403.133914 | -403.13297 | -403.174495 | 32.215 | -1,922.220082 | -1,934.857486 | -1,946.11939 | -1,786.298495 |
gdb_104252 | CCC1(C)OCC1C#C | 2.22797 | 1.2875 | 1.09538 | 1.0917 | 84.48 | -0.2473 | 0.0379 | 0.2853 | 1,255.4486 | 0.179696 | -387.050133 | -387.04007 | -387.039125 | -387.084976 | 37.457 | -2,013.112878 | -2,025.462883 | -2,037.317155 | -1,872.351314 |
gdb_92539 | CC1OC2CCC2C1C | 2.21124 | 1.67953 | 1.34037 | 1.4511 | 83.81 | -0.2359 | 0.0728 | 0.3088 | 1,110.533 | 0.207174 | -388.294187 | -388.285526 | -388.284581 | -388.326998 | 34.57 | -2,165.916339 | -2,180.923217 | -2,193.963482 | -2,010.508716 |
gdb_32012 | CCc1cncc(=O)[nH]1 | 2.90965 | 1.26337 | 0.93703 | 4.6848 | 80.23 | -0.2248 | -0.0554 | 0.1693 | 1,244.1396 | 0.137803 | -418.07592 | -418.067823 | -418.066879 | -418.109069 | 30.19 | -1,732.42873 | -1,742.456951 | -1,751.939867 | -1,616.729875 |
gdb_82760 | OC1C2CC3N2CC13O | 2.36108 | 2.15457 | 1.57392 | 2.1997 | 70.2 | -0.2313 | 0.0562 | 0.2876 | 901.9126 | 0.149371 | -439.023651 | -439.01646 | -439.015516 | -439.054652 | 29.865 | -1,711.55778 | -1,723.043078 | -1,733.11899 | -1,587.877639 |
gdb_56977 | CC(C#N)C1CC2CC12 | 2.80625 | 1.22483 | 0.95741 | 4.0427 | 82.52 | -0.2669 | 0.039 | 0.3059 | 1,268.4919 | 0.171483 | -366.00318 | -365.994439 | -365.993494 | -366.036825 | 33.109 | -1,971.721129 | -1,984.012148 | -1,995.273425 | -1,836.841207 |
gdb_12611 | CN1C(=O)COC1=O | 3.28128 | 2.29282 | 1.3731 | 1.1778 | 55.38 | -0.2779 | -0.0213 | 0.2566 | 826.9542 | 0.09619 | -435.82568 | -435.818371 | -435.817427 | -435.858991 | 24.863 | -1,355.186634 | -1,362.153867 | -1,369.265426 | -1,268.569057 |
gdb_31632 | CNc1cn(c(=O)o1)C | 3.66632 | 1.13006 | 0.8918 | 5.0949 | 73.81 | -0.1835 | 0.0445 | 0.228 | 1,296.8153 | 0.135894 | -455.189739 | -455.180541 | -455.179596 | -455.224206 | 32.415 | -1,667.175324 | -1,676.51203 | -1,685.994319 | -1,552.047503 |
gdb_1525 | CCOC(=O)CN | 7.97544 | 1.26136 | 1.11798 | 1.8885 | 57.93 | -0.2448 | 0.0173 | 0.2621 | 1,055.0356 | 0.135625 | -362.946034 | -362.937343 | -362.936399 | -362.980507 | 28.803 | -1,470.548516 | -1,479.314189 | -1,488.205364 | -1,367.301323 |
gdb_18271 | COC1OCC2OC12 | 4.45912 | 1.70048 | 1.39812 | 2.5282 | 60.99 | -0.2576 | 0.0765 | 0.3342 | 900.1294 | 0.130221 | -420.844601 | -420.837258 | -420.836314 | -420.876621 | 26.474 | -1,515.321283 | -1,524.933466 | -1,533.824014 | -1,408.145256 |
gdb_8232 | C1C(CO1)OC(=O)N | 5.49466 | 1.22739 | 1.09625 | 3.2831 | 57.51 | -0.251 | 0.0474 | 0.2985 | 1,051.4704 | 0.118633 | -436.953113 | -436.945075 | -436.944131 | -436.986731 | 27.858 | -1,434.809369 | -1,443.096252 | -1,451.393804 | -1,335.013475 |
gdb_101331 | CCC(O)C1CN1CC | 3.34959 | 0.80653 | 0.72807 | 1.2976 | 87.21 | -0.2246 | 0.07 | 0.2946 | 1,703.0061 | 0.215204 | -405.521519 | -405.510536 | -405.509592 | -405.557937 | 40.009 | -2,159.622424 | -2,174.060151 | -2,187.694039 | -1,999.484637 |
gdb_93990 | CN1CCN(C=N)C1=O | 3.07209 | 1.37445 | 0.97136 | 5.6548 | 77.72 | -0.2308 | 0.0069 | 0.2378 | 1,200.8232 | 0.149077 | -435.311575 | -435.3026 | -435.301656 | -435.345722 | 31.542 | -1,731.357572 | -1,741.722766 | -1,751.798678 | -1,609.291384 |
gdb_103678 | CC1(CO)CC(O1)C=O | 2.74198 | 1.15304 | 0.99295 | 2.0023 | 71.64 | -0.2498 | -0.0376 | 0.2122 | 1,252.0671 | 0.156442 | -460.153829 | -460.144282 | -460.143338 | -460.188946 | 34.562 | -1,805.173966 | -1,816.069404 | -1,826.738312 | -1,677.443254 |
gdb_53112 | CC#CC1C(C)OC1=O | 2.51248 | 1.08219 | 0.83146 | 4.2544 | 77.57 | -0.2513 | 0.0084 | 0.2597 | 1,406.5747 | 0.133731 | -421.836455 | -421.826828 | -421.825884 | -421.873119 | 33.063 | -1,743.037397 | -1,752.106157 | -1,761.589073 | -1,629.904427 |
gdb_49641 | O=CC1C2OC3CN1C23 | 3.26488 | 1.58739 | 1.45437 | 2.9138 | 67.44 | -0.2277 | -0.0346 | 0.1931 | 926.6187 | 0.124394 | -437.805221 | -437.798302 | -437.797358 | -437.837056 | 26.497 | -1,574.833609 | -1,584.712484 | -1,593.602404 | -1,465.047772 |
gdb_123163 | CCCOCCN1CC1 | 5.9884 | 0.50199 | 0.49383 | 0.8904 | 87.99 | -0.2327 | 0.092 | 0.3247 | 2,341.8066 | 0.215926 | -405.507937 | -405.497123 | -405.496179 | -405.54567 | 38.044 | -2,151.099597 | -2,165.643373 | -2,179.277261 | -1,991.786985 |
gdb_132881 | NC1=NC(F)=COC1=N | 3.17896 | 1.44284 | 0.99241 | 1.4572 | 67.71 | -0.2062 | -0.049 | 0.1572 | 1,066.246 | 0.089499 | -494.061446 | -494.05391 | -494.052966 | -494.09353 | 28.501 | -1,341.84893 | -1,348.673718 | -1,355.78465 | -1,251.746796 |
gdb_77208 | OC1C(CC1C#N)C#C | 3.69769 | 1.03006 | 0.91351 | 3.0242 | 76.03 | -0.2748 | 0.0091 | 0.2839 | 1,256.7924 | 0.123028 | -400.713957 | -400.705143 | -400.704199 | -400.747723 | 32.467 | -1,654.240481 | -1,662.930853 | -1,671.820773 | -1,545.922387 |
gdb_22358 | CC1CC(CC1O)=NO | 2.74798 | 1.12352 | 0.9353 | 0.9801 | 77.75 | -0.2424 | 0.0073 | 0.2497 | 1,304.1369 | 0.170092 | -440.261535 | -440.252199 | -440.251255 | -440.295517 | 35.61 | -1,860.489511 | -1,872.405907 | -1,883.667811 | -1,725.309013 |
gdb_59963 | CC(C)[NH2+]C(C)C([O-])=O | 2.5079 | 1.04622 | 0.87482 | 5.2678 | 78.77 | -0.2416 | 0.0239 | 0.2655 | 1,437.043 | 0.192662 | -441.528596 | -441.518064 | -441.51712 | -441.564773 | 38.356 | -2,027.730073 | -2,040.673073 | -2,053.120969 | -1,880.555994 |
gdb_109578 | CC1C(C)C(CO)C1O | 2.01677 | 1.43785 | 1.05599 | 2.8721 | 80.31 | -0.2527 | 0.0497 | 0.3023 | 1,260.6681 | 0.20518 | -425.412915 | -425.402817 | -425.401873 | -425.447285 | 38.574 | -2,103.743375 | -2,117.847895 | -2,130.888787 | -1,949.058014 |
gdb_22319 | CC1OC1CC(C)=NO | 3.62601 | 0.81618 | 0.71767 | 1.9464 | 79.17 | -0.2459 | 0.0071 | 0.253 | 1,583.1579 | 0.16746 | -440.231931 | -440.221481 | -440.220537 | -440.268965 | 36.895 | -1,841.912735 | -1,853.130086 | -1,864.39199 | -1,708.647394 |
gdb_69781 | CC12CC3(O)CC3C1N2 | 3.11188 | 1.42902 | 1.17151 | 1.8915 | 77.78 | -0.2294 | 0.0686 | 0.298 | 1,108.2267 | 0.171326 | -403.117961 | -403.109758 | -403.108814 | -403.149999 | 33.399 | -1,907.071387 | -1,919.699378 | -1,930.961282 | -1,770.927034 |
gdb_82434 | OC1C2NC2COC1=N | 2.48905 | 1.83735 | 1.25434 | 4.1209 | 69.25 | -0.2515 | 0.0253 | 0.2768 | 999.0985 | 0.137995 | -455.128507 | -455.120944 | -455.119999 | -455.160515 | 29.567 | -1,628.751693 | -1,639.114376 | -1,648.596665 | -1,512.080827 |
gdb_131661 | OCC1=CC(=O)NN=N1 | 3.05534 | 1.26719 | 0.90426 | 1.7173 | 67.3 | -0.2594 | -0.0793 | 0.1801 | 1,188.6674 | 0.101801 | -470.003802 | -469.996115 | -469.99517 | -470.036435 | 28.134 | -1,402.236631 | -1,409.855218 | -1,417.558519 | -1,305.706294 |
gdb_32762 | Cc1ccoc1COC | 2.96254 | 1.07882 | 0.84139 | 1.1884 | 80.69 | -0.2168 | 0.0159 | 0.2327 | 1,406.8482 | 0.158213 | -423.047137 | -423.037732 | -423.036788 | -423.082439 | 33.205 | -1,874.899628 | -1,885.884801 | -1,896.553709 | -1,747.541029 |
gdb_68477 | CC12CC(C1)CCCO2 | 2.58162 | 1.65753 | 1.26129 | 1.178 | 84.9 | -0.2356 | 0.08 | 0.3155 | 1,108.9139 | 0.207907 | -388.293127 | -388.285028 | -388.284084 | -388.324906 | 33.9 | -2,165.25118 | -2,180.610718 | -2,193.65161 | -2,009.195967 |
gdb_34477 | C1C(=C(CN1)C#N)C#N | 1.90733 | 1.76416 | 0.93376 | 5.1861 | 78.45 | -0.2688 | -0.0958 | 0.173 | 1,163.2579 | 0.103159 | -395.757578 | -395.749688 | -395.748744 | -395.790469 | 28.157 | -1,521.080561 | -1,528.573018 | -1,536.276946 | -1,425.224169 |
gdb_47357 | N=C1OCCC(O1)C#N | 2.59267 | 1.4838 | 1.20452 | 5.1334 | 67.12 | -0.265 | -0.0027 | 0.2622 | 1,043.1914 | 0.113864 | -453.962482 | -453.954683 | -453.953738 | -453.995627 | 28.354 | -1,524.912131 | -1,533.349617 | -1,541.645913 | -1,422.325705 |
gdb_21989 | Cc1cc(=NO)cc[nH]1 | 3.73954 | 1.11033 | 0.86073 | 4.2947 | 85.73 | -0.1676 | 0.0039 | 0.1716 | 1,303.683 | 0.136762 | -418.010155 | -418.001557 | -418.000613 | -418.043077 | 32.592 | -1,691.1606 | -1,700.87444 | -1,710.357356 | -1,575.319301 |
gdb_59375 | CC(C)C1CC(O1)C#N | 4.10081 | 0.87912 | 0.82701 | 4.4839 | 79.85 | -0.2757 | 0.003 | 0.2787 | 1,452.5367 | 0.169764 | -403.150758 | -403.141131 | -403.140187 | -403.186093 | 34.775 | -1,927.6518 | -1,939.386218 | -1,950.648122 | -1,793.576344 |
gdb_6940 | COCC1NC1(C)C | 4.76466 | 0.97579 | 0.9133 | 1.4935 | 76.81 | -0.2399 | 0.0786 | 0.3185 | 1,372.1621 | 0.186594 | -366.232743 | -366.22295 | -366.222006 | -366.267424 | 35.019 | -1,882.603556 | -1,895.121733 | -1,906.977261 | -1,743.873866 |
gdb_97324 | CN=COC(=O)C(=O)N | 4.5987 | 0.77697 | 0.66741 | 3.8515 | 68.78 | -0.2658 | -0.0646 | 0.2012 | 1,608.9286 | 0.109979 | -491.133692 | -491.124002 | -491.123058 | -491.169395 | 33.025 | -1,495.672094 | -1,502.922333 | -1,511.219257 | -1,394.434812 |
gdb_27494 | NC1=CC(=N)NC(=O)N1 | 2.0237 | 1.8674 | 0.97276 | 3.8817 | 74.12 | -0.2109 | -0.0047 | 0.2063 | 1,130.9442 | 0.115899 | -450.206544 | -450.198747 | -450.197803 | -450.238713 | 30.291 | -1,517.188123 | -1,525.626236 | -1,533.92316 | -1,413.629057 |
gdb_119677 | OCCC12OC3C1NC23 | 3.93189 | 1.02438 | 0.9361 | 1.7543 | 71.88 | -0.2372 | 0.0589 | 0.2961 | 1,274.9046 | 0.146755 | -438.959365 | -438.951172 | -438.950228 | -438.9928 | 30.82 | -1,671.217737 | -1,682.07427 | -1,692.150182 | -1,549.064952 |
gdb_114131 | COC1CC2(CO)CC12 | 4.16309 | 0.88381 | 0.81956 | 0.8642 | 79.74 | -0.2442 | 0.076 | 0.3202 | 1,469.1855 | 0.181527 | -424.181321 | -424.171822 | -424.170878 | -424.215924 | 35.137 | -1,958.758676 | -1,971.461968 | -1,983.316868 | -1,817.590486 |
gdb_131031 | c1nc(n(n1)C=O)C=O | 2.84726 | 1.41965 | 0.94731 | 1.2003 | 66.01 | -0.2911 | -0.1114 | 0.1796 | 1,107.8067 | 0.077695 | -468.834103 | -468.826668 | -468.825723 | -468.866831 | 25.341 | -1,296.091602 | -1,302.091215 | -1,308.608524 | -1,212.99184 |
gdb_132149 | Cc1c[nH]c(nc1=O)F | 3.28134 | 1.36161 | 0.96798 | 6.7074 | 66.75 | -0.2447 | -0.0284 | 0.2164 | 1,115.5481 | 0.101295 | -478.041267 | -478.033582 | -478.032638 | -478.073628 | 28.435 | -1,477.790598 | -1,485.411067 | -1,493.114995 | -1,381.484909 |
gdb_51822 | O=COC1CC=CCO1 | 4.47839 | 0.96172 | 0.82135 | 4.8268 | 71.69 | -0.2629 | 0.0018 | 0.2647 | 1,346.5634 | 0.13588 | -458.991848 | -458.983666 | -458.982722 | -459.025304 | 29.735 | -1,703.87205 | -1,713.846933 | -1,723.329849 | -1,588.470008 |
gdb_3252 | C1NC11CC2OC12 | 6.12748 | 2.3641 | 2.13336 | 1.1681 | 57.27 | -0.244 | 0.0748 | 0.3189 | 638.4985 | 0.113999 | -324.497671 | -324.491922 | -324.490978 | -324.527013 | 22.367 | -1,326.215171 | -1,335.050498 | -1,342.755681 | -1,233.375215 |
gdb_92886 | CC1CC=CC(C)(O)C1 | 2.43234 | 1.29828 | 1.05432 | 1.3128 | 87.48 | -0.242 | 0.0241 | 0.2661 | 1,279.312 | 0.205245 | -388.317684 | -388.308124 | -388.30718 | -388.351214 | 37.764 | -2,180.660918 | -2,195.103666 | -2,208.144558 | -2,025.704474 |
gdb_107739 | OCC12CC3=CCC1C23 | 3.49732 | 1.41768 | 1.17492 | 2.179 | 82.78 | -0.2031 | -0.0266 | 0.1765 | 1,079.1134 | 0.159379 | -385.779516 | -385.771664 | -385.77072 | -385.811709 | 31.053 | -1,843.640895 | -1,855.601216 | -1,866.270124 | -1,714.587394 |
gdb_133142 | Cc1c(c(=O)cno1)F | 2.32291 | 1.86885 | 1.04237 | 3.1734 | 65.91 | -0.2594 | -0.0742 | 0.1852 | 1,040.2438 | 0.087254 | -497.839011 | -497.831272 | -497.830327 | -497.871649 | 27.844 | -1,363.144076 | -1,369.842107 | -1,376.952411 | -1,273.749771 |
gdb_16088 | N#CC12CC1N=CN2 | 4.67851 | 1.80577 | 1.5418 | 2.667 | 63.79 | -0.2482 | -0.0087 | 0.2394 | 796.4796 | 0.097504 | -357.647539 | -357.641126 | -357.640181 | -357.677936 | 24.427 | -1,355.878149 | -1,363.408257 | -1,370.519189 | -1,267.583868 |
gdb_22660 | CN=C1CC(=NO)CO1 | 5.72385 | 0.86101 | 0.75921 | 2.0159 | 75.9 | -0.249 | -0.0139 | 0.2351 | 1,454.0924 | 0.134499 | -455.117883 | -455.108646 | -455.107701 | -455.153569 | 32.297 | -1,622.085037 | -1,631.397271 | -1,640.879559 | -1,507.722149 |
gdb_36178 | N#CCC12OC3C1CC23 | 3.40162 | 1.41944 | 1.14839 | 2.4533 | 71.74 | -0.2485 | 0.0232 | 0.2717 | 1,042.2468 | 0.124215 | -400.668745 | -400.661434 | -400.660489 | -400.701102 | 28.014 | -1,625.869544 | -1,635.503062 | -1,644.392355 | -1,516.66729 |
gdb_129715 | c1c(c(c(nn1)O)N)O | 2.42075 | 1.87923 | 1.05879 | 3.6518 | 68.85 | -0.2164 | -0.0167 | 0.1997 | 1,033.5117 | 0.102348 | -470.035376 | -470.027699 | -470.026755 | -470.067081 | 29.983 | -1,422.049601 | -1,429.674462 | -1,437.37839 | -1,324.936935 |
gdb_8920 | CCN(C)C(C)C#N | 3.54245 | 1.30354 | 1.02473 | 4.1025 | 76.55 | -0.2327 | 0.0329 | 0.2656 | 1,186.2827 | 0.17561 | -345.185468 | -345.175778 | -345.174834 | -345.220009 | 34.642 | -1,841.00975 | -1,852.704007 | -1,863.966539 | -1,708.825606 |
gdb_7138 | CCCC(=O)OCC | 6.33564 | 0.80143 | 0.72739 | 1.7305 | 73 | -0.2645 | 0.0214 | 0.286 | 1,614.8855 | 0.174617 | -386.192519 | -386.182452 | -386.181508 | -386.229129 | 34.178 | -1,869.633573 | -1,881.091259 | -1,892.353791 | -1,738.851912 |
gdb_8522 | CC1(C)C2C3CC2C13 | 4.27682 | 1.87579 | 1.58586 | 0.0935 | 79.06 | -0.2813 | 0.0891 | 0.3705 | 892.4346 | 0.176965 | -311.800079 | -311.792765 | -311.791821 | -311.830888 | 29.828 | -1,896.725646 | -1,909.91212 | -1,921.174652 | -1,762.815853 |
gdb_22524 | CCC1(C)NCC1=NO | 2.79391 | 1.04242 | 0.97006 | 1.1235 | 82.99 | -0.2282 | 0.0071 | 0.2353 | 1,356.7295 | 0.180623 | -420.348534 | -420.33841 | -420.337466 | -420.383416 | 37.54 | -1,902.811228 | -1,915.1217 | -1,926.9766 | -1,761.457924 |
gdb_30203 | CC1CC2=COC(=O)N12 | 2.83825 | 1.61668 | 1.08418 | 5.4631 | 71.47 | -0.2089 | 0.0224 | 0.2313 | 1,078.3426 | 0.125037 | -437.906532 | -437.898879 | -437.897935 | -437.93911 | 28.678 | -1,638.407174 | -1,647.825456 | -1,656.715376 | -1,529.087576 |
gdb_94549 | CC1(CO1)C1CCC1O | 2.58601 | 1.41277 | 1.19184 | 2.5931 | 77.68 | -0.2487 | 0.0739 | 0.3226 | 1,147.499 | 0.181618 | -424.197308 | -424.188209 | -424.187265 | -424.231007 | 35.037 | -1,968.790662 | -1,981.744958 | -1,993.599858 | -1,827.055204 |
gdb_94311 | CC1(C)CC11OCC1O | 2.33564 | 1.50893 | 1.17245 | 2.3153 | 79.71 | -0.2228 | 0.0597 | 0.2825 | 1,160.2166 | 0.179908 | -424.19215 | -424.182336 | -424.181391 | -424.226497 | 36.801 | -1,965.553971 | -1,978.059598 | -1,989.91387 | -1,824.225139 |
gdb_24176 | c1cc2cnccn2c1 | 4.09472 | 1.69047 | 1.1965 | 2.3247 | 83.39 | -0.2031 | -0.0346 | 0.1685 | 959.8815 | 0.117398 | -379.743018 | -379.737003 | -379.736059 | -379.773196 | 24.791 | -1,660.548201 | -1,670.106418 | -1,678.403342 | -1,556.612003 |
gdb_97341 | CN=CNC(=O)CC#C | 2.75933 | 0.86225 | 0.6623 | 1.6807 | 82.4 | -0.2508 | -0.0176 | 0.2332 | 1,653.4951 | 0.133467 | -418.01193 | -418.002009 | -418.001065 | -418.047889 | 34.667 | -1,692.274429 | -1,701.158074 | -1,710.64099 | -1,578.338875 |
gdb_86765 | CC1CN(CC#N)C1=O | 2.76996 | 1.07254 | 0.93202 | 3.7332 | 74.78 | -0.2638 | 0.0054 | 0.2692 | 1,301.7893 | 0.135647 | -418.043387 | -418.034235 | -418.033291 | -418.078516 | 31.764 | -1,712.013979 | -1,721.380179 | -1,730.863095 | -1,597.557593 |
gdb_65632 | OC1(CC2COC12)C#C | 3.3621 | 1.30321 | 1.19516 | 2.6899 | 74.38 | -0.2406 | 0.0182 | 0.2589 | 1,080.0453 | 0.134103 | -421.743281 | -421.734825 | -421.733881 | -421.776449 | 32.018 | -1,684.569873 | -1,694.373446 | -1,703.856362 | -1,569.243132 |
gdb_39012 | C1N=C2NC=CC22OC12 | 3.36218 | 1.91381 | 1.35858 | 2.8735 | 71.69 | -0.2117 | -0.0223 | 0.1894 | 899.3086 | 0.115287 | -416.796994 | -416.790634 | -416.78969 | -416.827363 | 26.15 | -1,557.742774 | -1,567.083873 | -1,575.380797 | -1,453.670407 |
gdb_82868 | CC12CC3CC1C(O)C23 | 2.48706 | 1.89873 | 1.41761 | 1.3009 | 81.81 | -0.2484 | 0.0767 | 0.325 | 1,004.1715 | 0.184215 | -387.060194 | -387.052515 | -387.051571 | -387.091592 | 32.101 | -2,019.426246 | -2,033.272232 | -2,045.127132 | -1,876.502914 |
gdb_112948 | COC1CC(C1)C(C)=O | 4.21747 | 0.84073 | 0.7874 | 1.728 | 80.13 | -0.2432 | -0.0117 | 0.2316 | 1,536.0475 | 0.180106 | -424.228984 | -424.2189 | -424.217956 | -424.265118 | 35.811 | -1,988.667637 | -2,001.003837 | -2,012.858737 | -1,848.460164 |
gdb_6924 | CC1(O)CC1NC=O | 3.28371 | 1.54162 | 1.35198 | 4.2318 | 65.59 | -0.2415 | 0.026 | 0.2675 | 970.8685 | 0.140333 | -401.006436 | -400.997682 | -400.996738 | -401.039724 | 31.867 | -1,604.603264 | -1,614.218584 | -1,623.702128 | -1,491.485354 |
gdb_37754 | C1C2C3C=C4COC13C24 | 2.43896 | 1.85672 | 1.20188 | 2.7923 | 83.23 | -0.2239 | -0.0316 | 0.1923 | 1,030.7354 | 0.136385 | -384.713345 | -384.705923 | -384.704978 | -384.745593 | 29.15 | -1,802.460617 | -1,812.913662 | -1,822.39595 | -1,686.81259 |
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