index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
79,933 | 2.79663 | 1.549 | 1.43075 | 0.4407 | 88.15 | -0.2152 | 0.0192 | 0.2344 | 1,045.8495 | 0.184801 | -349.923096 | -349.915473 | -349.914529 | -349.954706 | 31.468 | CC1C2C=C3CCC3C12 | CC1C2C=C3CCC3C12 | true | CC1C2CC3CCC3C12 | C1=C2CCC2C2CC12 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
91,852 | 3.6345 | 1.20089 | 1.1079 | 2.0096 | 78.67 | -0.2284 | 0.0391 | 0.2675 | 1,140.559 | 0.147547 | -401.892727 | -401.884523 | -401.883579 | -401.925054 | 32.534 | OC1CN2CC2(C1)C#C | C#CC12CC(O)CN1C2 | false | CCC12CC(C)CC1C2 | C1CC2CN2C1 | 123.155 | 33.7608 | -0.5614 | 2 | 1 |
117,870 | 2.25514 | 0.80773 | 0.6152 | 4.7093 | 84.22 | -0.2676 | -0.0397 | 0.228 | 1,754.5225 | 0.134709 | -417.971488 | -417.961251 | -417.960307 | -418.007899 | 34.801 | COCC(N)C#CC#N | COCC(N)C#CC#N | true | CCCCC(C)CCC | 124.143 | 33.2404 | -0.51292 | 3 | 1 | |
110,361 | 3.12435 | 1.08028 | 0.9608 | 2.4907 | 71.6 | -0.2446 | 0.0605 | 0.305 | 1,268.7953 | 0.15861 | -460.109566 | -460.100523 | -460.099579 | -460.143597 | 34.137 | OCC1C2C1C(O)C2O | OCC1C2C(O)C(O)C12 | false | CCC1C2C(C)C(C)C12 | C1CC2CC12 | 130.143 | 29.5694 | -1.4237 | 3 | 3 |
72,788 | 2.54497 | 1.81744 | 1.34991 | 1.4131 | 62.71 | -0.2412 | -0.0597 | 0.1815 | 933.3476 | 0.100055 | -473.78773 | -473.780027 | -473.779083 | -473.820178 | 28.193 | OC12COC1=NCC2=O | O=C1CN=C2OCC12O | false | CC1CCC2CCC12C | O=C1CN=C2OCC12 | 127.099 | 28.2108 | -1.2711 | 4 | 1 |
8,769 | 3.58963 | 1.21636 | 1.149 | 3.3117 | 67.11 | -0.2467 | -0.0263 | 0.2204 | 1,084.2777 | 0.126368 | -383.707183 | -383.697744 | -383.6968 | -383.741867 | 32.881 | CC(C=O)C(O)C#C | C#CC(O)C(C)C=O | false | CCC(C)C(C)CC | 112.128 | 30.0678 | -0.1845 | 2 | 1 | |
50,323 | 3.78454 | 1.26353 | 1.05835 | 3.6691 | 73.68 | -0.224 | -0.0234 | 0.2006 | 1,106.1815 | 0.125873 | -437.899611 | -437.892273 | -437.891328 | -437.931765 | 27.851 | O=CN1CC2OC2C=C1 | O=CN1C=CC2OC2C1 | false | CCC1CCC2CC2C1 | C1=CC2OC2CN1 | 125.127 | 30.571 | -0.2605 | 2 | 0 |
69,950 | 3.53914 | 1.44198 | 1.24393 | 2.7859 | 77.29 | -0.2381 | 0.0616 | 0.2997 | 1,067.764 | 0.173097 | -403.120435 | -403.112786 | -403.111842 | -403.152399 | 30.515 | CC12CC3COC3C1N2 | CC12CC3COC3C1N2 | true | CC12CC3CCC3C1C2 | C1OC2C1CC1NC12 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
13,322 | 5.2773 | 1.14199 | 1.02295 | 2.8419 | 68.43 | -0.2367 | -0.0347 | 0.2021 | 1,123.6124 | 0.129403 | -383.748521 | -383.740536 | -383.739592 | -383.782619 | 27.292 | O=CCC1=CCOC1 | O=CCC1=CCOC1 | true | CCCC1CCCC1 | C1=CCOC1 | 112.128 | 29.583 | 0.532 | 2 | 0 |
129,958 | 3.1933 | 1.38133 | 0.99751 | 2.79 | 71.75 | -0.2019 | -0.0112 | 0.1907 | 1,120.3295 | 0.115084 | -450.115233 | -450.107485 | -450.106541 | -450.147641 | 29.459 | NC1=CON=C1NC=N | N=CNc1nocc1N | false | CCCC1CCCC1C | c1cnoc1 | 126.119 | 33.3218 | 0.27577 | 4 | 3 |
97,239 | 2.45824 | 1.51134 | 0.97324 | 4.6343 | 77.13 | -0.2479 | -0.0584 | 0.1896 | 1,209.4449 | 0.147255 | -439.110306 | -439.101432 | -439.100488 | -439.145226 | 31.665 | CN=C1OCCCC1=O | CN=C1OCCCC1=O | true | CCC1CCCCC1C | N=C1OCCCC1=O | 127.143 | 33.552 | 0.3942 | 3 | 0 |
82,111 | 3.06874 | 1.2938 | 1.05962 | 1.6442 | 67.47 | -0.256 | 0.0624 | 0.3184 | 1,132.9979 | 0.135207 | -458.886737 | -458.878804 | -458.87786 | -458.919964 | 29.778 | OC1C2OC2C1C1CO1 | OC1C2OC2C1C1CO1 | true | CC1C2CC2C1C1CC1 | C1OC1C1CC2OC21 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
104,633 | 2.50585 | 1.17845 | 0.95749 | 4.4617 | 83.44 | -0.2368 | 0.0297 | 0.2665 | 1,340.0114 | 0.181932 | -383.268813 | -383.258996 | -383.258051 | -383.303439 | 36.41 | CNC1(CC(C)C1)C#N | CNC1(C#N)CC(C)C1 | false | CCC1(CC)CC(C)C1 | C1CCC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
26,208 | 3.87714 | 1.12765 | 0.88682 | 1.636 | 77.39 | -0.1732 | 0.0454 | 0.2187 | 1,303.8436 | 0.147999 | -435.292342 | -435.282919 | -435.281975 | -435.326614 | 33.902 | CN(C)C1=NC(N)=CO1 | CN(C)c1nc(N)co1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 127.147 | 35.2424 | 0.3228 | 4 | 1 |
125,847 | 3.14794 | 1.50608 | 1.11567 | 3.8256 | 71.28 | -0.2585 | -0.0003 | 0.2582 | 1,059.4135 | 0.125468 | -434.025718 | -434.017946 | -434.017002 | -434.058189 | 28.828 | CC1C(O)C2=CN=NN12 | CC1C(O)c2cnnn21 | false | CC1C(C)C2CCCC12 | c1nnn2c1CC2 | 125.131 | 29.6928 | -0.1139 | 4 | 1 |
71,116 | 2.94052 | 1.91883 | 1.63986 | 1.2071 | 78.22 | -0.2234 | 0.0179 | 0.2413 | 910.5012 | 0.161502 | -385.902272 | -385.895455 | -385.894511 | -385.932779 | 29.435 | CC12CC3C(O1)C3C=C2 | CC12C=CC3C(C1)C3O2 | false | CC12CCC3C(C1)C3C2 | C1=CC2C3CC1OC23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
100,067 | 4.23175 | 0.70235 | 0.69225 | 2.0846 | 83.82 | -0.237 | 0.0539 | 0.2909 | 1,733.7281 | 0.178378 | -424.203272 | -424.191733 | -424.190788 | -424.241197 | 40.601 | CC#CCC(C)(O)CO | CC#CCC(C)(O)CO | true | CCCCC(C)(C)CC | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
39,744 | 3.03129 | 1.64013 | 1.46201 | 0.3154 | 85.18 | -0.2368 | 0.0954 | 0.3322 | 1,006.7895 | 0.18531 | -349.923035 | -349.915926 | -349.914982 | -349.954153 | 30.214 | C1CC11C2C3CCC1C23 | C1CC2C3C1C3C21CC1 | false | C1CC2C3C1C3C21CC1 | C1CC2C3C1C3C21CC1 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
113,718 | 3.19426 | 0.8491 | 0.74919 | 0.8144 | 92.71 | -0.2537 | 0.0573 | 0.311 | 1,628.2843 | 0.203262 | -351.117034 | -351.106324 | -351.10538 | -351.153127 | 39.599 | CCC1CC1C(C)C#C | C#CC(C)C1CC1CC | false | CCC(C)C1CC1CC | C1CC1 | 122.211 | 39.885 | 2.3018 | 0 | 0 |
41,432 | 3.62122 | 1.8859 | 1.49417 | 1.3582 | 77.82 | -0.2302 | 0.1 | 0.3302 | 909.6679 | 0.16303 | -385.854664 | -385.848571 | -385.847626 | -385.884711 | 26.603 | C1CC23OCC4C2C1C34 | C1CC23OCC4C2C1C43 | false | C1CC23CCC4C2C1C43 | C1CC23OCC4C2C1C43 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
36,065 | 4.9213 | 1.19816 | 1.12486 | 1.4744 | 75.91 | -0.2173 | 0.0425 | 0.2598 | 1,083.937 | 0.122985 | -363.450385 | -363.442959 | -363.442014 | -363.482606 | 28.961 | C#CCC12C3C4C(C13)N24 | C#CCC12C3C4C(C31)N42 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 117.151 | 32.576 | 0.0745 | 1 | 0 |
62,271 | 3.26153 | 1.52691 | 1.31156 | 1.9493 | 80.66 | -0.2442 | 0.0487 | 0.2929 | 1,017.6675 | 0.147283 | -364.717099 | -364.709234 | -364.70829 | -364.749007 | 31.354 | CC1(C#C)C2C3CC1N23 | C#CC1(C)C2CC3C1N32 | false | CCC1(C)C2CC3C2C31 | C1C2CC3C1N23 | 119.167 | 34.76 | 0.4646 | 1 | 0 |
110,701 | 2.39287 | 1.52022 | 1.3132 | 0.9697 | 83.75 | -0.2174 | 0.0219 | 0.2393 | 1,116.417 | 0.182703 | -387.074344 | -387.065589 | -387.064645 | -387.107533 | 33.651 | COC1C2C=CC(C)C12 | COC1C2C=CC(C)C21 | false | CCC1C2CCC(C)C12 | C1=CC2CC2C1 | 124.183 | 36.081 | 1.4533 | 1 | 0 |
32,377 | 4.59624 | 0.8955 | 0.78635 | 5.1817 | 81.28 | -0.2449 | -0.0425 | 0.2024 | 1,426.3812 | 0.124984 | -400.79908 | -400.790762 | -400.789817 | -400.832798 | 29.992 | CCC1=COC(=C1)C#N | CCc1coc(C#N)c1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 121.139 | 32.801 | 1.71368 | 2 | 0 |
32,020 | 3.91685 | 1.1807 | 0.91741 | 4.4046 | 69.76 | -0.2859 | -0.0826 | 0.2033 | 1,219.893 | 0.112592 | -454.014243 | -454.006154 | -454.005209 | -454.047863 | 28.587 | CCC1=NC=NC(=O)O1 | CCc1ncnc(=O)o1 | false | CCC1CCCC(C)C1 | O=c1ncnco1 | 126.115 | 29.946 | -0.0078 | 4 | 0 |
115,139 | 3.0229 | 1.2928 | 0.94035 | 5.1715 | 66.16 | -0.2444 | -0.0754 | 0.169 | 1,181.6101 | 0.125349 | -475.069603 | -475.061368 | -475.060424 | -475.103011 | 30.173 | OCC1CNC(=O)C1=O | O=C1NCC(CO)C1=O | false | CCC1CCC(C)C1C | O=C1CCNC1=O | 129.115 | 28.5925 | -1.7062 | 3 | 2 |
48,317 | 2.81685 | 1.52643 | 1.15677 | 1.5484 | 77.45 | -0.2473 | -0.0459 | 0.2014 | 1,061.0914 | 0.122163 | -400.664938 | -400.656669 | -400.655725 | -400.697685 | 31.133 | O=CC1(C#C)C2CCN12 | C#CC1(C=O)C2CCN21 | false | CCC1(CC)C2CCC21 | C1CN2CC12 | 121.139 | 32.739 | -0.3548 | 2 | 0 |
132,779 | 2.30591 | 1.80092 | 1.01212 | 2.6711 | 69 | -0.2121 | 0.0051 | 0.2172 | 1,061.4639 | 0.100881 | -485.996481 | -485.98906 | -485.988116 | -486.028115 | 29.026 | NC1=C(F)C(F)=CC=C1 | Nc1cccc(F)c1F | false | CC1CCCC(C)C1C | c1ccccc1 | 129.109 | 30.7704 | 1.547 | 1 | 1 |
63,107 | 2.20852 | 1.7054 | 1.21136 | 4.6956 | 77.9 | -0.2553 | -0.0056 | 0.2497 | 1,081.87 | 0.14634 | -401.923848 | -401.915079 | -401.914135 | -401.956834 | 33.03 | CC1(C)C2COC12C#N | CC1(C)C2COC21C#N | false | CCC12CCC1C2(C)C | C1OC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
28,429 | 2.99839 | 1.36407 | 0.94946 | 2.5761 | 89 | -0.201 | -0.0067 | 0.1943 | 1,251.0439 | 0.160025 | -382.148737 | -382.139724 | -382.138779 | -382.182405 | 34.096 | CC1=CC=C(N)C(C)=N1 | Cc1ccc(N)c(C)n1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 122.171 | 38.1234 | 1.28064 | 2 | 1 |
93,201 | 2.93037 | 1.32582 | 0.94201 | 4.5137 | 71.31 | -0.2342 | -0.0597 | 0.1744 | 1,188.8361 | 0.137362 | -455.173502 | -455.165175 | -455.164231 | -455.206607 | 31.476 | OC1CNC(=N)C(=O)C1 | N=C1NCC(O)CC1=O | false | CC1CCC(C)C(C)C1 | N=C1NCCCC1=O | 128.131 | 31.3602 | -1.11303 | 3 | 3 |
126,502 | 2.9237 | 1.00381 | 0.79845 | 2.7019 | 85.73 | -0.221 | 0.0293 | 0.2503 | 1,499.1214 | 0.183331 | -383.310293 | -383.300455 | -383.299511 | -383.346453 | 35.028 | CCCC1=C(C)C=NN1 | CCCc1[nH]ncc1C | false | CCCC1CCCC1C | c1cn[nH]c1 | 124.187 | 37.3197 | 1.67062 | 1 | 1 |
100,600 | 4.06566 | 0.78676 | 0.72781 | 1.4531 | 76.09 | -0.2251 | -0.0243 | 0.2008 | 1,607.8048 | 0.15712 | -456.364747 | -456.354321 | -456.353377 | -456.401286 | 35.89 | CNC(C)C(=O)OC=N | CNC(C)C(=O)OC=N | true | CCCC(C)C(C)CC | 130.147 | 33.3974 | -0.25543 | 4 | 2 | |
23,404 | 2.812 | 1.41544 | 1.3681 | 1.2057 | 74.73 | -0.2219 | 0.0091 | 0.231 | 1,033.6775 | 0.151219 | -435.200282 | -435.192748 | -435.191804 | -435.232206 | 29.835 | ON=C1C2CNC1CN2 | ON=C1C2CNC1CN2 | true | CCC1C2CCC1CC2 | N=C1C2CNC1CN2 | 127.147 | 32.8029 | -1.2398 | 4 | 3 |
57,009 | 2.89273 | 1.21887 | 0.94015 | 2.8117 | 80.45 | -0.2454 | 0.0183 | 0.2637 | 1,251.282 | 0.161101 | -382.09096 | -382.082228 | -382.081284 | -382.12478 | 32.696 | NC(C#N)C1CC=CC1 | N#CC(N)C1CC=CC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 122.171 | 35.4524 | 0.80348 | 2 | 1 |
87,981 | 2.16365 | 1.50409 | 1.2783 | 1.2944 | 85.7 | -0.2475 | 0.0752 | 0.3228 | 1,162.4909 | 0.203881 | -388.268237 | -388.258449 | -388.257505 | -388.302044 | 38.342 | CC1(C)CCC11CC1O | CC1(C)CCC12CC2O | false | CC1CC12CCC2(C)C | C1CC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
17,104 | 4.36852 | 1.48726 | 1.40983 | 0.2491 | 80.6 | -0.2122 | 0.0237 | 0.2359 | 1,000.0382 | 0.178784 | -311.844999 | -311.837644 | -311.8367 | -311.876683 | 29.138 | CCC1=CC2CC1C2 | CCC1=CC2CC1C2 | true | CCC1CC2CC1C2 | C1=CC2CC1C2 | 108.184 | 34.588 | 2.3626 | 0 | 0 |
105,226 | 1.91369 | 1.45469 | 1.09377 | 2.2973 | 74.86 | -0.2535 | 0.0659 | 0.3194 | 1,236.9701 | 0.17939 | -461.337975 | -461.327442 | -461.326498 | -461.373151 | 38.752 | CC(O)C1(CO)OC1C | CC(O)C1(CO)OC1C | true | CCC1(C(C)C)CC1C | C1CO1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
10,890 | 3.07752 | 2.04255 | 1.56881 | 2.9617 | 61.41 | -0.2392 | -0.0179 | 0.2213 | 843.6081 | 0.117387 | -399.776583 | -399.76877 | -399.767826 | -399.808557 | 28.487 | CC12CN1C(=O)C2O | CC12CN1C(=O)C2O | true | CC1C(C)C2(C)CC12 | O=C1CC2CN12 | 113.116 | 26.1248 | -1.0382 | 2 | 1 |
116,956 | 6.10099 | 0.47153 | 0.46072 | 1.6224 | 93.12 | -0.2409 | 0.0513 | 0.2922 | 2,470.6886 | 0.193285 | -367.165326 | -367.154718 | -367.153774 | -367.203442 | 37.178 | CCCC#CCC1CN1 | CCCC#CCC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 123.199 | 39.0917 | 1.1518 | 1 | 1 |
44,024 | 3.3926 | 1.80626 | 1.5572 | 2.6232 | 71.44 | -0.2347 | -0.0103 | 0.2244 | 865.6468 | 0.113427 | -416.630099 | -416.623819 | -416.622874 | -416.660559 | 25.857 | N=C1OC23CC4C2NC134 | N=C1OC23CC4C2NC143 | false | CC1CC23CC4C2CC143 | N=C1OC23CC4C2NC143 | 122.127 | 29.3044 | -0.52323 | 3 | 2 |
112,610 | 2.95275 | 0.98218 | 0.91872 | 2.1663 | 74.71 | -0.2508 | 0.0601 | 0.3108 | 1,380.8674 | 0.181123 | -461.346282 | -461.336464 | -461.335519 | -461.381257 | 36.586 | CC1(CO)CC(CO)O1 | CC1(CO)CC(CO)O1 | true | CCC1CC(C)(CC)C1 | C1COC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
28,191 | 5.38147 | 1.29436 | 1.0434 | 2.7179 | 65.29 | -0.1857 | 0.0173 | 0.203 | 1,034.637 | 0.090923 | -452.76925 | -452.761917 | -452.760973 | -452.801848 | 26.835 | OC1=CC2=C(N1)OC=N2 | Oc1cc2ncoc2[nH]1 | false | CC1CC2CCCC2C1 | c1cc2ncoc2[nH]1 | 124.099 | 30.0245 | 0.8615 | 3 | 2 |
36,028 | 1.93812 | 1.40004 | 0.96165 | 4.4711 | 76.02 | -0.3174 | 0.0159 | 0.3333 | 1,237.9791 | 0.135563 | -380.891306 | -380.882322 | -380.881378 | -380.925807 | 32.375 | N#CCC1(CC#N)CC1 | N#CCC1(CC#N)CC1 | true | CCCC1(CCC)CC1 | C1CC1 | 120.155 | 32.127 | 1.59396 | 2 | 0 |
31,605 | 2.81707 | 1.16332 | 0.88576 | 1.9281 | 83.85 | -0.1773 | 0.0447 | 0.222 | 1,352.9224 | 0.170325 | -403.18378 | -403.173868 | -403.172923 | -403.218836 | 35.96 | CCC1=CC(O)=CN1C | CCc1cc(O)cn1C | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 125.171 | 36.4558 | 1.2931 | 2 | 1 |
101,769 | 3.7909 | 0.67255 | 0.6077 | 2.7445 | 76.73 | -0.2442 | 0.0566 | 0.3008 | 1,833.5057 | 0.1814 | -457.582285 | -457.571226 | -457.570281 | -457.619922 | 39.238 | CC(CO)CNC(N)=O | CC(CO)CNC(N)=O | true | CCC(C)CCC(C)C | 132.163 | 33.8359 | -0.7169 | 2 | 3 | |
52,886 | 1.94982 | 1.20576 | 0.84601 | 4.5922 | 87.41 | -0.2474 | 0.0173 | 0.2647 | 1,426.9159 | 0.145287 | -364.797937 | -364.787751 | -364.786807 | -364.834516 | 35.485 | CC#CC1(CC1C)C#N | CC#CC1(C#N)CC1C | false | CCCC1(CC)CC1C | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
34,276 | 3.92462 | 1.55881 | 1.24804 | 3.313 | 72.01 | -0.2645 | -0.0713 | 0.1933 | 944.6133 | 0.101942 | -395.633247 | -395.626647 | -395.625703 | -395.66412 | 25.873 | N#CC12CN=C3CC1N23 | N#CC12CN=C3CC1N32 | false | CCC12CCC3CC1C32 | C1N=C2CC3C1N23 | 119.127 | 30.89 | -0.25122 | 3 | 0 |
56,557 | 2.83201 | 1.14403 | 0.846 | 3.5362 | 74.63 | -0.2412 | 0.0126 | 0.2539 | 1,318.8978 | 0.144927 | -439.083329 | -439.073128 | -439.072184 | -439.119088 | 37.333 | CC(C(O)C#C)C(N)=O | C#CC(O)C(C)C(N)=O | false | CCC(C)C(C)C(C)C | 127.143 | 33.1982 | -0.8981 | 2 | 2 | |
43,424 | 3.09274 | 1.49664 | 1.00857 | 1.854 | 70.6 | -0.2764 | -0.1169 | 0.1595 | 1,064.3416 | 0.090921 | -452.807677 | -452.800476 | -452.799531 | -452.839828 | 26.807 | N=C1NC(=O)C=CC1=O | N=C1NC(=O)C=CC1=O | true | CC1CCC(C)C(C)C1 | N=C1NC(=O)C=CC1=O | 124.099 | 30.0164 | -0.78123 | 3 | 2 |
112,349 | 2.33959 | 1.50867 | 0.96077 | 4.493 | 76.25 | -0.2185 | -0.0081 | 0.2104 | 1,204.3716 | 0.13656 | -455.166999 | -455.158356 | -455.157412 | -455.200412 | 32.155 | COC1OC(=N)C=C1N | COC1OC(=N)C=C1N | true | CCC1CC(C)CC1C | N=C1C=CCO1 | 128.131 | 31.8791 | -0.19103 | 4 | 2 |
103,122 | 2.00967 | 1.27591 | 0.96062 | 4.7443 | 74.35 | -0.2336 | -0.012 | 0.2216 | 1,295.8186 | 0.156178 | -460.152923 | -460.142808 | -460.141864 | -460.187949 | 36.541 | CC1C(C=O)C1(O)CO | CC1C(C=O)C1(O)CO | true | CCC1C(C)C1(C)CC | C1CC1 | 130.143 | 30.7536 | -0.8254 | 3 | 2 |
25,582 | 3.81966 | 1.14048 | 0.93588 | 4.0028 | 71.27 | -0.2208 | 0.0066 | 0.2273 | 1,203.2902 | 0.127376 | -434.133285 | -434.125397 | -434.124453 | -434.16629 | 28.707 | O=CNCC1=CN=CN1 | O=CNCc1cnc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 125.131 | 31.4914 | -0.3443 | 2 | 2 |
20,976 | 4.69812 | 1.6831 | 1.26582 | 1.5492 | 67.71 | -0.1939 | 0.0213 | 0.2152 | 941.2143 | 0.132438 | -376.121175 | -376.113298 | -376.112354 | -376.153567 | 27.863 | CN(C)C1=NNC=N1 | CN(C)c1nc[nH]n1 | false | CC(C)C1CCCC1 | c1nc[nH]n1 | 112.136 | 30.7097 | -0.1293 | 3 | 1 |
118,359 | 2.92861 | 0.93847 | 0.77567 | 2.7197 | 76.49 | -0.2496 | -0.036 | 0.2136 | 1,511.1087 | 0.168637 | -440.244205 | -440.234012 | -440.233067 | -440.28086 | 35.015 | COCC(C=O)C1CN1 | COCC(C=O)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 129.159 | 33.2207 | -0.5803 | 3 | 1 |
61,077 | 3.44917 | 1.06455 | 0.88053 | 2.8099 | 72.22 | -0.253 | -0.0337 | 0.2193 | 1,315.7952 | 0.158853 | -460.177239 | -460.168373 | -460.167429 | -460.211743 | 32.288 | OC(C=O)C1CCCO1 | O=CC(O)C1CCCO1 | false | CCC(C)C1CCCC1 | C1CCOC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
110,264 | 2.18098 | 1.44773 | 1.00907 | 1.151 | 87.67 | -0.2427 | 0.0963 | 0.339 | 1,301.1732 | 0.204891 | -388.228838 | -388.219182 | -388.218237 | -388.263044 | 36.526 | COC1C2C(C)C1C2C | COC1C2C(C)C1C2C | true | CCC1C2C(C)C1C2C | C1C2CC1C2 | 126.199 | 36.105 | 1.5332 | 1 | 0 |
53,655 | 3.79878 | 0.54592 | 0.49799 | 2.7527 | 89.82 | -0.2428 | -0.0211 | 0.2217 | 2,216.0354 | 0.178543 | -387.084423 | -387.072867 | -387.071923 | -387.124435 | 38.557 | CC#CCCC(C)C=O | CC#CCCC(C)C=O | true | CCCCCC(C)CC | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
128,301 | 5.5324 | 1.04149 | 0.89763 | 1.7702 | 82.5 | -0.1835 | 0.0376 | 0.2211 | 1,305.222 | 0.14992 | -398.10758 | -398.099286 | -398.098342 | -398.141142 | 30.343 | CNC1=NN2CCC2=C1 | CNc1cc2n(n1)CC2 | false | CCC1CC2CCC2C1 | c1cc2n(n1)CC2 | 123.159 | 35.4777 | 0.4809 | 3 | 1 |
54,622 | 3.79778 | 1.04756 | 0.82946 | 5.6705 | 74.58 | -0.2459 | -0.0743 | 0.1716 | 1,305.8557 | 0.124194 | -437.960237 | -437.951407 | -437.950463 | -437.995116 | 31.21 | NC(=O)C1=CC(=O)CC1 | NC(=O)C1=CC(=O)CC1 | true | CC1CCC(C(C)C)C1 | O=C1C=CCC1 | 125.127 | 31.5184 | -0.239 | 2 | 1 |
123,986 | 3.87038 | 1.71299 | 1.19613 | 0.9732 | 63.52 | -0.2439 | -0.0182 | 0.2257 | 925.8996 | 0.093748 | -448.932643 | -448.926461 | -448.925516 | -448.963407 | 23.579 | C1N=COC2=NNN=C12 | C1=NCc2n[nH]nc2O1 | false | C1CCC2CCCC2C1 | C1=NCc2n[nH]nc2O1 | 124.103 | 29.2067 | -0.2746 | 4 | 1 |
100,227 | 2.00617 | 1.28819 | 1.18905 | 4.7031 | 77.78 | -0.2751 | 0.0185 | 0.2936 | 1,200.1802 | 0.143501 | -401.917904 | -401.907493 | -401.906549 | -401.95334 | 37.006 | COC(C)(CC#N)C#C | C#CC(C)(CC#N)OC | false | CCCC(C)(CC)CC | 123.155 | 34.477 | 0.93838 | 2 | 0 | |
22,686 | 1.94329 | 1.61318 | 1.12942 | 8.0521 | 78.03 | -0.1261 | 0.0202 | 0.1463 | 1,145.183 | 0.157672 | -456.202959 | -456.193877 | -456.192932 | -456.237112 | 34.05 | OCC(CC1C[NH2+]1)=N[O-] | [O-]N=C(CO)CC1C[NH2+]1 | false | CCC(CC)CC1CC1 | C1C[NH2+]1 | 130.147 | 33.0852 | -1.7468 | 3 | 2 |
34,475 | 1.9168 | 1.76815 | 0.93049 | 3.1841 | 81.49 | -0.2535 | -0.0771 | 0.1764 | 1,168.985 | 0.100151 | -399.535356 | -399.526936 | -399.525992 | -399.570128 | 29.347 | C#CC1=C(COC1)C#N | C#CC1=C(C#N)COC1 | false | CCC1CCCC1CC | C1=CCOC1 | 119.123 | 32.291 | 0.46998 | 2 | 0 |
123,754 | 5.05692 | 1.05302 | 0.9414 | 3.6055 | 66.5 | -0.2474 | -0.0685 | 0.1789 | 1,204.8189 | 0.113785 | -450.041757 | -450.034452 | -450.033507 | -450.074952 | 26.285 | C1CC(N1)C1=NON=N1 | C1CC(c2nnon2)N1 | false | C1CCC(C2CCC2)C1 | C1CC(c2nnon2)N1 | 126.119 | 27.4537 | -0.501 | 5 | 1 |
70,455 | 3.38249 | 1.00142 | 0.89751 | 0.9849 | 88.59 | -0.2426 | 0.0593 | 0.3019 | 1,381.5452 | 0.18117 | -349.899558 | -349.890267 | -349.889323 | -349.933608 | 35.71 | CC12CC1CC2CC#C | C#CCC1CC2CC12C | false | CCCC1CC2CC12C | C1CC2CC12 | 120.195 | 37.771 | 2.0558 | 0 | 0 |
115,885 | 2.46367 | 1.44312 | 1.09229 | 1.8239 | 82.07 | -0.2274 | 0.0803 | 0.3076 | 1,213.7769 | 0.194193 | -404.327367 | -404.318152 | -404.317208 | -404.361179 | 34.972 | COC1CCN2CC12C | COC1CCN2CC12C | true | CCC1CCC2CC12C | C1CC2CN2C1 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
85,264 | 2.82049 | 1.51734 | 1.10975 | 3.0804 | 69.7 | -0.2571 | 0.0041 | 0.2612 | 1,105.5985 | 0.135122 | -458.998593 | -458.990466 | -458.989522 | -459.031475 | 30.565 | CC1OC(=O)C2(CC2)O1 | CC1OC(=O)C2(CC2)O1 | true | CC1CC(C)C2(CC2)C1 | O=C1OCOC12CC2 | 128.127 | 28.604 | 0.4384 | 3 | 0 |
90,025 | 2.65791 | 1.38448 | 1.09951 | 0.6969 | 78.15 | -0.2445 | 0.0643 | 0.3087 | 1,184.2747 | 0.181911 | -424.199984 | -424.191063 | -424.190119 | -424.233495 | 34.478 | CC1CC2(C1)OCC2O | CC1CC2(C1)OCC2O | true | CC1CC2(CCC2C)C1 | C1CC2(C1)CCO2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
7,747 | 3.41796 | 1.90585 | 1.24668 | 3.4189 | 68 | -0.2074 | 0.0189 | 0.2262 | 946.9006 | 0.132394 | -379.986673 | -379.978914 | -379.977969 | -380.019012 | 28.474 | CC1=CCNC(=O)N1 | CC1=CCNC(=O)N1 | true | CC1CCCC(C)C1 | O=C1NC=CCN1 | 112.132 | 30.2914 | 0.203 | 1 | 2 |
12,569 | 2.85505 | 1.72938 | 1.18993 | 1.4605 | 77.2 | -0.2568 | 0.0741 | 0.331 | 1,071.3718 | 0.202835 | -350.221917 | -350.21366 | -350.212716 | -350.254312 | 32.265 | OC1CCCCCC1 | OC1CCCCCC1 | true | CC1CCCCCC1 | C1CCCCCC1 | 114.188 | 33.7088 | 1.7015 | 1 | 1 |
100,466 | 3.47334 | 0.6188 | 0.5802 | 0.9626 | 93.37 | -0.2404 | 0.0471 | 0.2875 | 2,078.6302 | 0.201923 | -388.261787 | -388.249975 | -388.249031 | -388.300734 | 41.071 | COC(C)C#CC(C)C | COC(C)C#CC(C)C | true | CCC(C)CCC(C)C | 126.199 | 39.085 | 1.6807 | 1 | 0 | |
10,808 | 5.25743 | 1.52995 | 1.21821 | 4.6334 | 65.1 | -0.2198 | 0.0038 | 0.2236 | 956.1229 | 0.119915 | -399.85579 | -399.848363 | -399.847419 | -399.887684 | 27.063 | CC1=CNC(=O)OC1 | CC1=CNC(=O)OC1 | true | CC1CCC(C)CC1 | O=C1NC=CCO1 | 113.116 | 28.2407 | 0.63 | 2 | 1 |
115,161 | 2.42566 | 1.32029 | 1.04677 | 2.1939 | 74.58 | -0.2324 | -0.0323 | 0.2001 | 1,225.2063 | 0.1709 | -440.303254 | -440.294086 | -440.293142 | -440.337253 | 34.45 | CCC1NCC(=O)C1O | CCC1NCC(=O)C1O | true | CCC1CCC(C)C1C | O=C1CCNC1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
34,252 | 4.25661 | 1.2983 | 1.17965 | 0.905 | 79.18 | -0.2391 | 0.0342 | 0.2733 | 1,056.6205 | 0.136801 | -384.628929 | -384.621752 | -384.620808 | -384.660286 | 29.097 | C#CC12CC3OCC1C23 | C#CC12CC3OCC1C32 | false | CCC12CC3CCC1C32 | C1OC2CC3C1C23 | 120.151 | 32.603 | 0.6545 | 1 | 0 |
8,018 | 3.45411 | 2.043 | 1.59541 | 3.7854 | 68.13 | -0.2376 | -0.0008 | 0.2367 | 848.3384 | 0.142373 | -363.861603 | -363.854349 | -363.853405 | -363.892844 | 27.951 | CC12CCN1C(=O)C2 | CC12CCN1C(=O)C2 | true | CC1CC2(C)CCC12 | O=C1CC2CCN12 | 111.144 | 29.352 | 0.3811 | 1 | 0 |
51,387 | 3.29126 | 1.09687 | 1.02648 | 3.0349 | 69.78 | -0.2515 | -0.0421 | 0.2094 | 1,181.7666 | 0.12278 | -437.854574 | -437.846427 | -437.845482 | -437.88857 | 29.464 | O=CCC1C2N1CC2=O | O=CCC1C2C(=O)CN12 | false | CCCC1C2CC(C)C12 | O=C1CN2CC12 | 125.127 | 29.97 | -0.7891 | 3 | 0 |
87,628 | 2.53598 | 1.46542 | 1.11821 | 1.9984 | 78.14 | -0.236 | 0.0088 | 0.2448 | 1,151.9998 | 0.158223 | -423.019588 | -423.010764 | -423.00982 | -423.053098 | 33.401 | CC1OC11C=CCC1O | CC1OC12C=CCC2O | false | CC1CCCC12CC2C | C1=CC2(CC1)CO2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
128,468 | 3.82288 | 1.04108 | 0.86683 | 3.9326 | 70.63 | -0.2649 | -0.036 | 0.2289 | 1,317.3163 | 0.134166 | -455.112106 | -455.103185 | -455.102241 | -455.146697 | 31.389 | COC(C)C1=CON=N1 | COC(C)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 128.131 | 29.722 | 0.777 | 4 | 0 |
76,128 | 3.11096 | 1.35127 | 1.13568 | 3.761 | 80.12 | -0.2278 | 0.0153 | 0.2431 | 1,130.4335 | 0.158332 | -382.042303 | -382.033289 | -382.032345 | -382.075678 | 33.711 | CN1C(C#N)C2CC12C | CN1C(C#N)C2CC21C | false | CCC1C(C)C2(C)CC12 | C1NC2CC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
112,391 | 2.20939 | 1.49275 | 0.95328 | 2.0122 | 72.07 | -0.2316 | 0.001 | 0.2325 | 1,207.4617 | 0.138682 | -451.377613 | -451.36908 | -451.368136 | -451.411084 | 31.879 | NCC1NC(=N)NC1=O | N=C1NC(=O)C(CN)N1 | false | CCC1CC(C)CC1C | N=C1NCC(=O)N1 | 128.135 | 31.8475 | -2.03213 | 3 | 4 |
116,110 | 2.47966 | 1.29917 | 0.89735 | 2.7403 | 77.02 | -0.261 | 0.0165 | 0.2775 | 1,300.0523 | 0.172533 | -440.307703 | -440.298993 | -440.298049 | -440.341404 | 33.066 | OCC1CCCC(=N)O1 | N=C1CCCC(CO)O1 | false | CCC1CCCC(C)C1 | N=C1CCCCO1 | 129.159 | 33.5365 | 0.52507 | 3 | 2 |
59,946 | 2.73299 | 0.98672 | 0.88333 | 5.8217 | 79.39 | -0.2464 | 0.0397 | 0.2861 | 1,414.6875 | 0.180662 | -420.418703 | -420.407957 | -420.407013 | -420.454136 | 39.796 | CC(O)CC(C)(N)C#N | CC(O)CC(C)(N)C#N | true | CCC(C)(C)CC(C)C | 128.175 | 34.5032 | -0.00172 | 3 | 2 | |
80,801 | 1.92489 | 1.69762 | 1.20226 | 2.0259 | 83.28 | -0.239 | 0.0158 | 0.2548 | 1,144.4111 | 0.156675 | -385.792933 | -385.783926 | -385.782982 | -385.826155 | 34.699 | CC1C2OC1(C#C)C2C | C#CC12OC(C1C)C2C | false | CCC12CC(C1C)C2C | C1C2CC1O2 | 122.167 | 34.765 | 1.043 | 1 | 0 |
4,227 | 5.02314 | 1.46124 | 1.43864 | 2.0437 | 39.74 | -0.2805 | 0.0665 | 0.347 | 827.7717 | 0.085733 | -492.022084 | -492.014746 | -492.013802 | -492.054335 | 24.942 | OCCC(F)(F)F | OCCC(F)(F)F | true | CCCC(C)(C)C | 114.066 | 17.7578 | 0.9311 | 1 | 1 | |
57,089 | 2.95796 | 1.19541 | 0.92051 | 3.5946 | 77.46 | -0.2541 | 0.001 | 0.2551 | 1,255.1277 | 0.148241 | -401.968474 | -401.959765 | -401.958821 | -402.002443 | 32.04 | OC(C#N)C1CCC=C1 | N#CC(O)C1C=CCC1 | false | CCC(C)C1CCCC1 | C1=CCCC1 | 123.155 | 33.4838 | 0.83708 | 2 | 1 |
77,495 | 1.93299 | 1.69064 | 1.26758 | 2.3982 | 79.18 | -0.2427 | 0.0684 | 0.3111 | 1,134.4948 | 0.180205 | -424.184851 | -424.175048 | -424.174104 | -424.218477 | 37.572 | CC12CC(C)(C1O)C2O | CC12CC(C)(C1O)C2O | true | CC1C2(C)CC1(C)C2C | C1C2CC1C2 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
84,495 | 2.88231 | 1.33528 | 1.09677 | 0.1799 | 91.84 | -0.218 | 0.0261 | 0.2442 | 1,229.3589 | 0.206148 | -351.160488 | -351.151523 | -351.150579 | -351.19355 | 36.008 | CC1C=CC2(CC2)C1C | CC1C=CC2(CC2)C1C | true | CC1CCC2(CC2)C1C | C1=CC2(CC1)CC2 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
113,629 | 3.77819 | 0.89154 | 0.84977 | 1.6902 | 83.95 | -0.2357 | -0.0676 | 0.168 | 1,430.6868 | 0.144859 | -401.894811 | -401.885219 | -401.884275 | -401.929894 | 34.504 | CCN1CC1C(=O)C#C | C#CC(=O)C1CN1CC | false | CCC(C)C1CC1CC | C1CN1 | 123.155 | 34.875 | -0.1072 | 2 | 0 |
41,701 | 3.32348 | 1.78259 | 1.76363 | 1.4839 | 77.51 | -0.2343 | 0.0154 | 0.2497 | 877.2536 | 0.164265 | -385.899177 | -385.893183 | -385.892239 | -385.92908 | 26.505 | C1OC2C3CC1C2C=C3 | C1=CC2C3COC2C1C3 | false | C1CC2C3CCC2C1C3 | C1=CC2C3COC2C1C3 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
128,452 | 4.8596 | 1.07392 | 0.88446 | 3.0525 | 58.15 | -0.309 | -0.0949 | 0.2141 | 1,204.0549 | 0.075861 | -505.902643 | -505.894738 | -505.893794 | -505.936402 | 26.377 | COC(=O)C1=NON=N1 | COC(=O)c1nnon1 | false | CCC(C)C1CCCC1 | c1nnon1 | 129.075 | 23.4325 | -0.7488 | 6 | 0 |
4,883 | 4.84549 | 1.48055 | 1.17896 | 4.158 | 66.26 | -0.1744 | 0.0476 | 0.2221 | 993.2834 | 0.119672 | -395.991719 | -395.983833 | -395.982889 | -396.024107 | 28.666 | CNC1=CNC(=N)O1 | CNc1c[nH]c(=N)o1 | false | CCC1CCC(C)C1 | N=c1[nH]cco1 | 113.12 | 28.4601 | 0.12887 | 3 | 3 |
123,170 | 7.93001 | 0.44155 | 0.43303 | 0.8831 | 88.53 | -0.2313 | 0.0893 | 0.3206 | 2,566.374 | 0.215874 | -405.5059 | -405.49504 | -405.494096 | -405.543396 | 37.933 | COCCCCN1CC1 | COCCCCN1CC1 | true | CCCCCCC1CC1 | C1CN1 | 129.203 | 37.55 | 0.7286 | 2 | 0 |
67,321 | 3.24955 | 1.4763 | 1.23981 | 4.9003 | 70.51 | -0.2707 | 0.0047 | 0.2754 | 998.2204 | 0.112681 | -416.718101 | -416.710822 | -416.709877 | -416.749762 | 28.11 | OC12C3CC1N3C2C#N | N#CC1N2C3CC2C13O | false | CCC1C2C3CC2C13C | C1C2C3CN2C13 | 122.127 | 28.3828 | -0.92022 | 3 | 1 |
10,073 | 3.42501 | 1.24877 | 0.97967 | 1.6774 | 70.18 | -0.2509 | 0.0454 | 0.2963 | 1,184.634 | 0.150725 | -384.889961 | -384.880307 | -384.879363 | -384.924869 | 33.995 | COC(CO)CC#C | C#CCC(CO)OC | false | CCCC(CC)CC | 114.144 | 31.3328 | 0.017 | 2 | 1 | |
60,067 | 2.95541 | 0.99602 | 0.94143 | 2.1216 | 74.85 | -0.2429 | 0.0624 | 0.3053 | 1,371.6382 | 0.17989 | -461.33791 | -461.327739 | -461.326794 | -461.373435 | 37.323 | CC(O)CC1(O)COC1 | CC(O)CC1(O)COC1 | true | CC(C)CC1(C)CCC1 | C1COC1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
115,018 | 2.39984 | 1.43484 | 1.04081 | 2.2205 | 80.63 | -0.2264 | 0.0219 | 0.2483 | 1,193.3431 | 0.171865 | -403.123877 | -403.115238 | -403.114294 | -403.157363 | 33.126 | OCC1CC=CC11CN1 | OCC1CC=CC12CN2 | false | CCC1CCCC12CC2 | C1=CC2(CC1)CN2 | 125.171 | 35.0665 | -0.1032 | 2 | 2 |
101,136 | 3.52377 | 1.00145 | 0.93121 | 3.5496 | 74.93 | -0.2493 | 0.0552 | 0.3045 | 1,326.5483 | 0.17101 | -440.232633 | -440.223612 | -440.222668 | -440.266707 | 34.191 | OCC(O)C12CCC1N2 | OCC(O)C12CCC1N2 | true | CCC(C)C12CCC1C2 | C1CC2NC12 | 129.159 | 31.9813 | -1.156 | 3 | 3 |
90,795 | 2.53049 | 2.03191 | 1.45887 | 3.5717 | 71.31 | -0.2143 | -0.0072 | 0.2071 | 926.2465 | 0.137287 | -417.97549 | -417.968241 | -417.967297 | -418.007127 | 28.254 | CN1CC2C3C1C(=O)N23 | CN1CC2C3C1C(=O)N23 | true | CC1CC2C3C(C)C1C23 | O=C1C2NCC3C2N13 | 124.143 | 30.84 | -1.1066 | 2 | 0 |
82,056 | 2.74365 | 1.46441 | 1.242 | 2.9556 | 74.18 | -0.2427 | 0.0597 | 0.3023 | 1,071.582 | 0.159516 | -422.965547 | -422.957462 | -422.956518 | -422.998332 | 31.141 | OC1C2CC2C11COC1 | OC1C2CC2C12COC2 | false | CC1C2CC2C12CCC2 | C1C2CC3(COC3)C12 | 126.155 | 30.8558 | 0.0136 | 2 | 1 |
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