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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
48,295 | 2.6131 | 0.92302 | 0.713 | 1.2606 | 76.25 | -0.2546 | -0.0503 | 0.2043 | 1,508.3861 | 0.106752 | -420.533951 | -420.523904 | -420.52296 | -420.570596 | 34.273 | O=CC(OCC#C)C#C | C#CCOC(C#C)C=O | false | CCCCC(CC)CC | 122.123 | 33.47 | -0.1631 | 2 | 0 | |
54,902 | 3.619 | 1.19178 | 0.98016 | 6.7162 | 68.24 | -0.2458 | -0.0376 | 0.2082 | 1,155.9071 | 0.113335 | -454.020761 | -454.012382 | -454.011437 | -454.054749 | 30.349 | NC(=O)C1NC(=O)C=C1 | NC(=O)C1C=CC(=O)N1 | false | CC1CCC(C(C)C)C1 | O=C1C=CCN1 | 126.115 | 30.2651 | -1.4737 | 2 | 2 |
120,076 | 5.89247 | 0.85466 | 0.85129 | 1.2413 | 80.79 | -0.2305 | 0.0805 | 0.311 | 1,441.7881 | 0.17079 | -403.03045 | -403.022187 | -403.021243 | -403.064076 | 30.954 | COCC1C2C3CC2N13 | COCC1C2C3CC2N13 | true | CCCC1C2C3CC2C13 | C1C2C3CN2C13 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
76,096 | 2.44797 | 1.24779 | 1.02471 | 3.1774 | 81.17 | -0.2431 | 0.015 | 0.2581 | 1,243.4673 | 0.158781 | -382.036606 | -382.027464 | -382.02652 | -382.071007 | 33.405 | CN1C(C#N)C1C1CC1 | CN1C(C#N)C1C1CC1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CN1 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
41,174 | 3.08033 | 1.87545 | 1.57022 | 1.8728 | 78.04 | -0.2293 | 0.0123 | 0.2416 | 909.7813 | 0.162817 | -385.858612 | -385.852288 | -385.851344 | -385.888783 | 27.762 | C1OC23CC(CC12)C=C3 | C1=CC23CC1CC2CO3 | false | C1CC23CCC2CC1C3 | C1=CC23CC1CC2CO3 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
89,756 | 2.43716 | 1.5468 | 1.14205 | 1.3088 | 79.41 | -0.2406 | 0.0724 | 0.313 | 1,130.4375 | 0.17087 | -403.091156 | -403.082599 | -403.081655 | -403.12422 | 33.625 | OC1CC2(CN2)C11CC1 | OC1CC2(CN2)C12CC2 | false | CC1CC2(CC2)C12CC2 | C1CC12CCC21CN1 | 125.171 | 33.0245 | -0.1268 | 2 | 2 |
49,514 | 4.05475 | 1.3132 | 1.26155 | 2.7824 | 75.83 | -0.2369 | -0.0294 | 0.2075 | 1,033.9974 | 0.149318 | -401.890809 | -401.88381 | -401.882866 | -401.922367 | 28.086 | O=CC1C2CC1N1CC21 | O=CC1C2CC1N1CC21 | true | CCC1C2CC1C1CC21 | C1C2CC1N1CC21 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
51,618 | 5.57736 | 0.74458 | 0.71355 | 2.1005 | 78.11 | -0.2285 | -0.0269 | 0.2016 | 1,577.4674 | 0.157961 | -419.150341 | -419.141425 | -419.140481 | -419.185132 | 32.275 | O=CCN1CC2(CN2)C1 | O=CCN1CC2(CN2)C1 | true | CCCC1CC2(CC2)C1 | C1NCC12CN2 | 126.159 | 33.2377 | -1.1571 | 3 | 1 |
124,510 | 3.74613 | 1.02351 | 0.86881 | 4.0618 | 82.5 | -0.2434 | 0.0059 | 0.2492 | 1,402.2253 | 0.170904 | -399.343897 | -399.334399 | -399.333455 | -399.379034 | 34.133 | CC(C)C1=CN(C)N=N1 | CC(C)c1cn(C)nn1 | false | CC1CCC(C(C)C)C1 | c1c[nH]nn1 | 125.175 | 35.092 | 0.9385 | 3 | 0 |
82,130 | 3.12262 | 1.12401 | 0.95972 | 2.0347 | 78.79 | -0.2359 | -0.0267 | 0.2092 | 1,266.6155 | 0.169835 | -403.109649 | -403.100608 | -403.099664 | -403.14427 | 33.254 | CC1C(CC=O)C2CN12 | CC1C(CC=O)C2CN12 | true | CCCC1C(C)C2CC12 | C1CN2CC12 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
110,508 | 2.68297 | 1.5091 | 1.22851 | 2.4628 | 77.56 | -0.2334 | 0.0602 | 0.2936 | 1,099.3756 | 0.170971 | -403.081534 | -403.073259 | -403.072315 | -403.114216 | 32.726 | CCC1C2C3N2CC13O | CCC1C2C3N2CC13O | true | CCC1C2C3CC1(C)C32 | C1C2CN3C1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
115,800 | 3.87162 | 1.04615 | 0.93837 | 1.4643 | 86.14 | -0.2459 | 0.0917 | 0.3376 | 1,377.3776 | 0.205807 | -388.29967 | -388.290367 | -388.289422 | -388.333407 | 35.859 | CCC1OCC2(C)CC12 | CCC1OCC2(C)CC12 | true | CCC1CCC2(C)CC12 | C1OCC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
36,530 | 3.89587 | 0.95274 | 0.81029 | 4.1862 | 76.45 | -0.2273 | 0.0334 | 0.2608 | 1,387.2979 | 0.1616 | -419.214639 | -419.206259 | -419.205315 | -419.248092 | 31.502 | N#CCC1COCCN1 | N#CCC1COCCN1 | true | CCCC1CCCCC1 | C1COCCN1 | 126.159 | 32.8397 | -0.11152 | 3 | 1 |
91,424 | 2.38254 | 1.8098 | 1.31863 | 0.257 | 81.16 | -0.2097 | 0.076 | 0.2857 | 1,067.2677 | 0.195741 | -404.310822 | -404.302554 | -404.30161 | -404.343382 | 33.444 | CC1OC2CN(C2)C1C | CC1OC2CN(C2)C1C | true | CC1CC2CC(C2)C1C | C1CN2CC(C2)O1 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
59,330 | 3.56823 | 1.07623 | 0.86614 | 4.5134 | 74.98 | -0.2422 | -0.0256 | 0.2166 | 1,307.7494 | 0.147414 | -439.132487 | -439.123592 | -439.122648 | -439.166203 | 33.254 | CC(O)C1NC(=O)C=C1 | CC(O)C1C=CC(=O)N1 | false | CC1CCC(C(C)C)C1 | O=C1C=CCN1 | 127.143 | 32.7515 | -0.5782 | 2 | 2 |
130,627 | 5.15224 | 1.30349 | 1.04707 | 3.1136 | 64.88 | -0.226 | -0.0204 | 0.2056 | 1,026.9451 | 0.092436 | -448.950406 | -448.943808 | -448.942863 | -448.98154 | 25.152 | O=C1CC2=C(N1)N=NN2 | O=C1Cc2[nH]nnc2N1 | false | CC1CC2CCCC2C1 | O=C1Cc2[nH]nnc2N1 | 124.103 | 28.7164 | -0.7007 | 3 | 2 |
29,327 | 3.37593 | 1.28618 | 0.93271 | 1.7353 | 81.75 | -0.182 | 0.0066 | 0.1887 | 1,181.3107 | 0.111841 | -416.804083 | -416.7948 | -416.793856 | -416.837651 | 34.191 | NC1=CNC(C#C)=C1O | C#Cc1[nH]cc(N)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 122.127 | 34.8049 | 0.2838 | 2 | 3 |
113,913 | 3.86356 | 0.81569 | 0.71634 | 3.5395 | 69.56 | -0.2613 | 0.0538 | 0.315 | 1,547.1945 | 0.146159 | -476.238933 | -476.229091 | -476.228147 | -476.275259 | 34.878 | NC(=O)OC1CC1CO | NC(=O)OC1CC1CO | true | CCC1CC1CC(C)C | C1CC1 | 131.131 | 29.6492 | -0.5375 | 3 | 2 |
88,491 | 2.55877 | 1.29199 | 1.13959 | 3.7659 | 73.42 | -0.2685 | 0.0022 | 0.2707 | 1,148.6153 | 0.135097 | -417.966512 | -417.957769 | -417.956825 | -418.000299 | 31.997 | CC1NC1C1(CO1)C#N | CC1NC1C1(C#N)CO1 | false | CCC1(C2CC2C)CC1 | C1NC1C1CO1 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
27,974 | 3.61768 | 1.21482 | 0.91461 | 6.7039 | 77.11 | -0.1934 | -0.0101 | 0.1833 | 1,226.7413 | 0.123927 | -434.115329 | -434.106471 | -434.105527 | -434.149167 | 31.73 | CC1=CN(C=O)C(=N)N1 | Cc1cn(C=O)c(=N)[nH]1 | false | CCC1CC(C)CC1C | N=c1[nH]cc[nH]1 | 125.131 | 31.5229 | -0.35761 | 3 | 2 |
21,581 | 3.54378 | 2.36919 | 1.41999 | 5.6659 | 61.68 | -0.2315 | -0.0584 | 0.1731 | 789.2989 | 0.084482 | -414.67437 | -414.667554 | -414.66661 | -414.705481 | 24.967 | NC1=CC=NOC1=O | Nc1ccnoc1=O | false | CC1CCCCC1C | O=c1cccno1 | 112.088 | 27.1854 | -0.383 | 4 | 1 |
64,357 | 1.82624 | 1.79631 | 1.45181 | 1.81 | 80.34 | -0.24 | 0.0607 | 0.3007 | 1,101.8503 | 0.204109 | -425.437981 | -425.427999 | -425.427054 | -425.471654 | 38.917 | CC1(C)COCC1(C)O | CC1(C)COCC1(C)O | true | CC1(C)CCCC1(C)C | C1CCOC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
91,727 | 2.53067 | 1.68227 | 1.50929 | 4.2324 | 70.42 | -0.2318 | 0.0314 | 0.2632 | 960.0649 | 0.150976 | -439.132111 | -439.124847 | -439.123903 | -439.163586 | 29.457 | OC1CC2CC1NC2=O | O=C1NC2CC1CC2O | false | CC1CC2CC1CC2C | O=C1NC2CCC1C2 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
42,125 | 2.17216 | 1.6462 | 1.03376 | 0.409 | 84.61 | -0.2372 | 0.0389 | 0.2761 | 1,195.1583 | 0.184679 | -387.053231 | -387.044666 | -387.043721 | -387.086014 | 33.428 | C1COCCCC#CC1 | C1#CCCCOCCC1 | false | C1CCCCCCCC1 | C1#CCCCOCCC1 | 124.183 | 37.063 | 1.5804 | 1 | 0 |
124,499 | 2.61507 | 1.29016 | 1.06496 | 2.9047 | 71.83 | -0.2374 | -0.0357 | 0.2017 | 1,187.7246 | 0.13436 | -455.132311 | -455.123319 | -455.122374 | -455.166554 | 32.539 | CC(C)C1=C(O)N=NO1 | CC(C)c1onnc1O | false | CC(C)C1CCCC1C | c1conn1 | 128.131 | 30.0518 | 0.8986 | 4 | 1 |
90,410 | 2.23313 | 1.58175 | 1.30008 | 1.7998 | 78.59 | -0.2251 | 0.0732 | 0.2983 | 1,120.5972 | 0.179934 | -424.19342 | -424.183803 | -424.182859 | -424.226892 | 37.019 | CC1OC2C(C)(O)C12C | CC1OC2C(C)(O)C12C | true | CC1CC2C(C)(C)C12C | C1OC2CC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
105,021 | 1.97938 | 1.726 | 1.06863 | 1.3876 | 73.26 | -0.2624 | 0.0272 | 0.2896 | 1,137.8805 | 0.146114 | -439.010337 | -439.001036 | -439.000091 | -439.044308 | 35.14 | OCC1(CN1)C(O)C#C | C#CC(O)C1(CO)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 127.143 | 32.6593 | -1.6852 | 3 | 3 |
73,664 | 2.55856 | 1.69552 | 1.41541 | 1.96 | 65.5 | -0.2648 | 0.007 | 0.2718 | 959.7845 | 0.124825 | -475.017434 | -475.009715 | -475.008771 | -475.049666 | 29.127 | OC12COCC1OC2=N | N=C1OC2COCC12O | false | CC1CC2CCCC12C | N=C1OC2COCC12 | 129.115 | 28.3685 | -0.87623 | 4 | 2 |
43,230 | 3.54337 | 1.25219 | 0.98342 | 3.6889 | 83.93 | -0.2425 | -0.0741 | 0.1684 | 1,149.2058 | 0.1126 | -383.480502 | -383.473035 | -383.472091 | -383.512444 | 29.038 | O=C1C=C(C#C)C2CC12 | C#CC1=CC(=O)C2CC12 | false | CCC1CC(C)C2CC12 | O=C1C=CC2CC12 | 118.135 | 33.52 | 0.7648 | 1 | 0 |
88,958 | 3.10036 | 0.87903 | 0.83942 | 0.2205 | 93.03 | -0.2572 | 0.0846 | 0.3418 | 1,571.8263 | 0.227945 | -352.338251 | -352.327982 | -352.327038 | -352.373993 | 39.212 | CC1CC1CC1(C)CC1 | CC1CC1CC1(C)CC1 | true | CC1CC1CC1(C)CC1 | C1CC1CC1CC1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
122,586 | 3.64094 | 0.72955 | 0.63889 | 2.3594 | 84.1 | -0.2615 | 0.0281 | 0.2895 | 1,803.4104 | 0.193949 | -404.358887 | -404.348985 | -404.348041 | -404.39477 | 35.628 | CCCCC1COC1=N | CCCCC1COC1=N | true | CCCCC1CCC1C | N=C1CCO1 | 127.187 | 36.6937 | 1.80027 | 2 | 1 |
52,787 | 2.19372 | 1.12671 | 0.85445 | 1.7374 | 87.73 | -0.2415 | 0.039 | 0.2805 | 1,460.2509 | 0.179756 | -387.060808 | -387.050265 | -387.049321 | -387.097642 | 38.033 | CC#CC1(O)CC(C)C1 | CC#CC1(O)CC(C)C1 | true | CCCC1(C)CC(C)C1 | C1CCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
50,940 | 1.72621 | 1.63183 | 0.90579 | 0.9819 | 70.12 | -0.2545 | -0.0482 | 0.2063 | 1,248.1434 | 0.135326 | -455.143709 | -455.134714 | -455.13377 | -455.178259 | 31.725 | O=CNC(C=O)C1CN1 | O=CNC(C=O)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 128.131 | 30.8424 | -1.7283 | 3 | 2 |
133,821 | 2.80353 | 1.39193 | 1.26541 | 2.3578 | 82.16 | -0.2282 | -0.023 | 0.2052 | 1,088.5856 | 0.159883 | -385.883387 | -385.875456 | -385.874512 | -385.916279 | 30.339 | C1C2C3CCC4OC2C134 | C1CC2C3CC24C1OC34 | false | C1CC2C3CC24C1CC34 | C1CC2C3CC24C1OC34 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
33,038 | 4.46786 | 0.83704 | 0.73847 | 3.8601 | 76.39 | -0.216 | 0.0211 | 0.2372 | 1,550.8737 | 0.147287 | -439.115113 | -439.106341 | -439.105396 | -439.14939 | 32.015 | CCCC1=COC(=N)O1 | CCCc1coc(=N)o1 | false | CCCC1CCC(C)C1 | N=c1occo1 | 127.143 | 30.8237 | 1.30457 | 3 | 1 |
10,130 | 2.50282 | 1.46918 | 0.99808 | 0.5327 | 75.3 | -0.2215 | -0.067 | 0.1545 | 1,204.8839 | 0.151654 | -381.131102 | -381.121276 | -381.120332 | -381.166987 | 33.253 | CCN=C(NC)C=O | CCN=C(C=O)NC | false | CCCC(CC)CC | 114.148 | 33.0997 | -0.1769 | 2 | 1 | |
110,924 | 2.38658 | 1.40403 | 1.0825 | 3.8341 | 68.64 | -0.2525 | -0.0352 | 0.2174 | 1,137.5171 | 0.134163 | -458.905894 | -458.897307 | -458.896363 | -458.939648 | 31.162 | OCC1C2OC(C=O)C12 | O=CC1OC2C(CO)C12 | false | CCC1CC2C(CC)C12 | C1OC2CC12 | 128.127 | 28.7908 | -0.809 | 3 | 1 |
37,739 | 3.33759 | 2.0281 | 1.52766 | 0.3739 | 74.55 | -0.2088 | 0.0873 | 0.2962 | 882.4102 | 0.150293 | -401.84134 | -401.835162 | -401.834218 | -401.871464 | 26.584 | C1C2C3N4CCOC13C24 | C1CN2C3C4CC3(O1)C42 | false | C1CC2C3C4CC3(C1)C24 | C1CN2C3C4CC3(O1)C42 | 123.155 | 31.072 | -0.1583 | 2 | 0 |
84,325 | 2.72449 | 1.4668 | 1.03621 | 1.9735 | 78.26 | -0.2547 | -0.0508 | 0.2038 | 1,140.017 | 0.13788 | -418.07272 | -418.064627 | -418.063683 | -418.105998 | 30.609 | CC1C=CC(=O)NC1=N | CC1C=CC(=O)NC1=N | true | CC1CCC(C)C(C)C1 | N=C1CC=CC(=O)N1 | 124.143 | 34.1734 | 0.28577 | 2 | 2 |
122,917 | 3.11974 | 0.67672 | 0.63092 | 4.7823 | 81.39 | -0.2386 | 0.0335 | 0.2721 | 1,855.2702 | 0.18089 | -420.398518 | -420.387666 | -420.386722 | -420.435848 | 37.476 | COCCNC(C)C#N | COCCNC(C)C#N | true | CCCCCC(C)CC | 128.175 | 34.9537 | 0.13448 | 3 | 1 | |
125,341 | 5.51043 | 1.33472 | 1.08166 | 2.9989 | 67.7 | -0.246 | -0.0656 | 0.1804 | 1,031.7152 | 0.090061 | -448.890389 | -448.883609 | -448.882665 | -448.921671 | 25.316 | CC1=CN2N=NOC2=N1 | Cc1cn2nnoc2n1 | false | CC1CC2CCCC2C1 | c1cn2nnoc2n1 | 124.103 | 27.785 | 0.02572 | 5 | 0 |
59,147 | 3.11888 | 1.25817 | 1.1214 | 2.0156 | 81.27 | -0.2137 | 0.066 | 0.2798 | 1,188.6234 | 0.182104 | -387.00452 | -386.995758 | -386.994813 | -387.037886 | 34.432 | CC(O)C1C2C3CC3C12 | CC(O)C1C2C3CC3C12 | true | CC(C)C1C2C3CC3C12 | C1C2C1C1CC21 | 124.183 | 33.7478 | 0.8791 | 1 | 1 |
24,427 | 3.4332 | 1.598 | 1.13569 | 2.6063 | 73.93 | -0.1976 | 0.0183 | 0.2159 | 1,038.888 | 0.140443 | -418.049173 | -418.042351 | -418.041406 | -418.080346 | 27.248 | C1CNC2=C(C1)N=CO2 | c1nc2c(o1)NCCC2 | false | C1CCC2CCCC2C1 | c1nc2c(o1)NCCC2 | 124.143 | 33.3137 | 1.0327 | 3 | 1 |
29,328 | 3.33962 | 1.28374 | 0.93058 | 5.1206 | 78.89 | -0.1985 | -0.0064 | 0.1921 | 1,175.2414 | 0.114818 | -413.034512 | -413.025685 | -413.024741 | -413.067854 | 32.327 | NC1=CNC(C#N)=C1N | N#Cc1[nH]cc(N)c1N | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 122.131 | 34.3325 | 0.05078 | 3 | 3 |
52,460 | 2.64095 | 0.77124 | 0.61962 | 4.7333 | 67.33 | -0.2667 | -0.0373 | 0.2295 | 1,704.7899 | 0.131842 | -496.109751 | -496.09965 | -496.098705 | -496.147403 | 32.859 | O=CCOCCOC=O | O=CCOCCOC=O | true | CCCCCCCCC | 132.115 | 28.899 | -0.6251 | 4 | 0 | |
119,490 | 3.90777 | 0.95722 | 0.88433 | 1.9811 | 81.99 | -0.2254 | 0.0689 | 0.2944 | 1,421.528 | 0.181348 | -387.020732 | -387.011963 | -387.011019 | -387.05462 | 33.826 | CCCC12OC1C1CC21 | CCCC12OC1C1CC12 | false | CCCC12CC1C1CC12 | C1C2C1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
36,809 | 8.21306 | 0.50528 | 0.495 | 4.1031 | 74.59 | -0.2775 | 0.0088 | 0.2863 | 2,120.3683 | 0.145684 | -439.055604 | -439.04593 | -439.044986 | -439.092045 | 32.75 | N#CCOCCC1CO1 | N#CCOCCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 127.143 | 30.789 | 0.31548 | 3 | 0 |
123,558 | 4.00329 | 1.65377 | 1.27858 | 5.7282 | 70.13 | -0.226 | -0.0053 | 0.2208 | 933.0258 | 0.116784 | -412.947699 | -412.941552 | -412.940608 | -412.978107 | 24.785 | C1C2CC3=C(N=NN3)N12 | C1c2[nH]nnc2N2CC12 | false | C1CC2CC3CC3C2C1 | C1c2[nH]nnc2N2CC12 | 122.131 | 31.2207 | -0.4506 | 3 | 1 |
53,515 | 5.09041 | 0.6052 | 0.58242 | 4.4142 | 86.5 | -0.2389 | 0.0122 | 0.251 | 1,917.5139 | 0.156601 | -382.040439 | -382.029665 | -382.028721 | -382.078154 | 36.464 | CC#CCN(C)CC#N | CC#CCN(C)CC#N | true | CCCCC(C)CCC | 122.171 | 36.56 | 0.46508 | 2 | 0 | |
120,442 | 3.4319 | 0.85149 | 0.81479 | 2.6407 | 79.83 | -0.2178 | 0.0676 | 0.2854 | 1,522.2402 | 0.192227 | -441.452883 | -441.442657 | -441.441712 | -441.488621 | 37.947 | CC1(O)CN(CCO)C1 | CC1(O)CN(CCO)C1 | true | CCCC1CC(C)(C)C1 | C1CNC1 | 131.175 | 34.1496 | -0.9547 | 3 | 2 |
33,808 | 2.17283 | 1.5904 | 1.12376 | 0.6878 | 88.89 | -0.2249 | 0.0102 | 0.2351 | 1,129.2913 | 0.13387 | -347.465082 | -347.456484 | -347.45554 | -347.498 | 33.521 | C#CC12CC1(CC2)C#C | C#CC12CCC1(C#C)C2 | false | CCC12CCC1(CC)C2 | C1CC2CC12 | 116.163 | 36.383 | 1.4231 | 0 | 0 |
6,807 | 6.42249 | 0.65417 | 0.61815 | 2.3805 | 76.42 | -0.2496 | 0.0715 | 0.3211 | 1,856.0025 | 0.197593 | -387.334199 | -387.323661 | -387.322717 | -387.370339 | 36.75 | COCCCC(C)O | COCCCC(C)O | true | CCCCCC(C)C | 118.176 | 32.7908 | 0.7938 | 2 | 1 | |
89,320 | 1.96378 | 1.76445 | 1.11805 | 3.0008 | 80.33 | -0.2389 | 0.0326 | 0.2715 | 1,135.0715 | 0.145516 | -401.877472 | -401.868347 | -401.867403 | -401.910893 | 34.737 | CC12CC(O)C1(N2)C#C | C#CC12NC1(C)CC2O | false | CCC12CC1(C)CC2C | C1CC2NC12 | 123.155 | 33.7285 | -0.5151 | 2 | 2 |
77,936 | 2.69169 | 1.44181 | 1.07457 | 2.4897 | 78.97 | -0.2423 | 0.0712 | 0.3135 | 1,181.5115 | 0.180674 | -424.161922 | -424.152291 | -424.151347 | -424.195718 | 37.134 | CC1C2C(O)C1C2(C)O | CC1C2C(O)C1C2(C)O | true | CC1C2C(C)C1C2(C)C | C1C2CC1C2 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
31,077 | 2.31651 | 1.48452 | 0.91593 | 1.7304 | 74.07 | -0.1793 | 0.0367 | 0.216 | 1,252.8946 | 0.135453 | -455.179767 | -455.170381 | -455.169436 | -455.21454 | 33.188 | COC1=C(C)OC(N)=N1 | COc1nc(N)oc1C | false | CCC1CC(C)CC1C | c1cocn1 | 128.131 | 32.2044 | 0.57382 | 4 | 1 |
46,950 | 2.75012 | 2.00125 | 1.48818 | 4.9352 | 71.32 | -0.24 | 0.036 | 0.276 | 903.393 | 0.139762 | -418.007736 | -418.001076 | -418.000132 | -418.03872 | 26.935 | O=C1NCC2CC3C2N13 | O=C1NCC2CC3C2N13 | true | CC1CCC2CC3C1C23 | O=C1NCC2CC3C2N13 | 124.143 | 30.9207 | -0.2177 | 1 | 1 |
96,099 | 2.73115 | 1.31508 | 1.00564 | 1.7111 | 78.33 | -0.2457 | 0.0766 | 0.3224 | 1,239.5215 | 0.18326 | -424.218072 | -424.209609 | -424.208665 | -424.25089 | 33.115 | CC1COCC2(CO2)C1 | CC1COCC2(CO2)C1 | true | CC1CCCC2(CC2)C1 | C1COCC2(C1)CO2 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
94,576 | 2.84483 | 1.43332 | 1.22491 | 1.8211 | 70.55 | -0.2454 | 0.0649 | 0.3103 | 1,083.3632 | 0.160038 | -460.119855 | -460.111608 | -460.110664 | -460.153413 | 30.618 | OC1COC1C1CCO1 | OC1COC1C1CCO1 | true | CC1CCC1C1CCC1 | C1CC(C2CCO2)O1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
26,358 | 2.58142 | 1.34446 | 1.07377 | 2.5812 | 78.83 | -0.1852 | 0.0468 | 0.232 | 1,195.7954 | 0.159546 | -419.21877 | -419.209518 | -419.208573 | -419.253302 | 34.633 | CN(C)C1=CNC=C1O | CN(C)c1c[nH]cc1O | false | CC(C)C1CCCC1C | c1cc[nH]c1 | 126.159 | 36.7845 | 0.7863 | 2 | 2 |
74,598 | 3.80539 | 1.66522 | 1.47259 | 1.4721 | 79.19 | -0.2274 | 0.009 | 0.2365 | 939.9899 | 0.149836 | -364.754611 | -364.748029 | -364.747085 | -364.78526 | 27.491 | CC1=CC2C3C4C2C1N34 | CC1=CC2C3C1N1C2C31 | false | CC1CC2C3C1C1C2C31 | C1=CC2C3C1C1C3N21 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
120,097 | 3.99302 | 0.92282 | 0.84852 | 0.857 | 82.93 | -0.2083 | 0.0772 | 0.2855 | 1,444.142 | 0.182028 | -386.991008 | -386.982336 | -386.981392 | -387.024854 | 33.22 | COCC1C2C3CC3C12 | COCC1C2C3CC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1CC21 | 124.183 | 33.943 | 1.1447 | 1 | 0 |
27,393 | 2.0153 | 1.87826 | 0.97339 | 7.1395 | 67.95 | -0.2213 | 0.0039 | 0.2252 | 1,112.084 | 0.102825 | -470.075554 | -470.067765 | -470.066821 | -470.107671 | 29.926 | NC1=NC(=O)C=C(O)N1 | Nc1nc(=O)cc(O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1cc[nH]cn1 | 127.103 | 30.9349 | -0.9423 | 4 | 3 |
126,486 | 1.9626 | 1.80476 | 1.00356 | 3.0802 | 69.3 | -0.3189 | -0.0857 | 0.2332 | 1,125.6726 | 0.100768 | -432.843962 | -432.835924 | -432.834979 | -432.877465 | 28.252 | CCC1=NON=C1C#N | CCc1nonc1C#N | false | CCC1CCCC1CC | c1cnon1 | 123.115 | 28.391 | 0.50368 | 4 | 0 |
5,569 | 3.18452 | 1.79309 | 1.23872 | 1.742 | 70.77 | -0.2264 | 0.0111 | 0.2374 | 1,000.3508 | 0.142485 | -363.913102 | -363.905032 | -363.904087 | -363.946061 | 28.85 | CCC1=C(C)OC=N1 | CCc1ncoc1C | false | CCC1CCCC1C | c1cocn1 | 111.144 | 30.618 | 1.54542 | 2 | 0 |
68,923 | 2.26086 | 1.78836 | 1.25972 | 1.6346 | 77.87 | -0.2329 | 0.0809 | 0.3137 | 1,087.9264 | 0.182474 | -424.215011 | -424.206284 | -424.20534 | -424.247764 | 34.229 | CC12CC1(C)OCOC2 | CC12COCOC1(C)C2 | false | CC12CCCCC1(C)C2 | C1OCC2CC2O1 | 128.171 | 33.033 | 1.1594 | 2 | 0 |
113,681 | 3.85982 | 0.82978 | 0.76121 | 5.0504 | 74.89 | -0.2453 | 0.018 | 0.2633 | 1,539.0951 | 0.158854 | -456.338098 | -456.327969 | -456.327025 | -456.374487 | 35.32 | CNC(=O)C1NC1CO | CNC(=O)C1NC1CO | true | CCC(C)C1CC1CC | C1CN1 | 130.147 | 31.8642 | -1.9349 | 3 | 3 |
97,467 | 2.62272 | 0.89451 | 0.69073 | 4.8304 | 77.03 | -0.239 | 0.0067 | 0.2457 | 1,603.936 | 0.158372 | -456.369368 | -456.359378 | -456.358434 | -456.405817 | 34.367 | CN=COCCNC=O | CN=COCCNC=O | true | CCCCCCCCC | 130.147 | 34.4347 | -0.5929 | 3 | 1 | |
97,668 | 3.19613 | 0.78901 | 0.70764 | 1.3061 | 81.36 | -0.2484 | 0.026 | 0.2744 | 1,649.4808 | 0.15701 | -422.972402 | -422.962324 | -422.96138 | -423.009136 | 35.32 | CC1(CCO1)C#CCO | CC1(C#CCO)CCO1 | false | CCCCC1(C)CCC1 | C1COC1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
6,297 | 4.38522 | 1.10374 | 1.03357 | 3.5147 | 67.8 | -0.2447 | -0.0172 | 0.2275 | 1,161.3538 | 0.126365 | -383.719782 | -383.710373 | -383.709429 | -383.754631 | 32.905 | CC(=O)CC(O)C#C | C#CC(O)CC(C)=O | false | CCC(C)CC(C)C | 112.128 | 30.1378 | -0.0404 | 2 | 1 | |
52,398 | 3.90443 | 0.70945 | 0.66686 | 3.3311 | 73.08 | -0.2461 | -0.0301 | 0.2159 | 1,701.2676 | 0.15667 | -460.130904 | -460.121318 | -460.120374 | -460.167985 | 32.71 | O=CCOCC1CCO1 | O=CCOCC1CCO1 | true | CCCCCC1CCC1 | C1COC1 | 130.143 | 31.24 | -0.0092 | 3 | 0 |
9,516 | 3.03414 | 1.63058 | 1.49341 | 1.7072 | 64.83 | -0.2379 | -0.0258 | 0.2121 | 931.4943 | 0.140722 | -400.987327 | -400.978775 | -400.97783 | -401.020284 | 31.067 | CC1(CO)NCC1=O | CC1(CO)NCC1=O | true | CCC1(C)CCC1C | O=C1CNC1 | 115.132 | 28.5005 | -1.0903 | 3 | 2 |
12,798 | 3.38758 | 1.98801 | 1.53262 | 0.2269 | 79.68 | -0.2338 | 0.0319 | 0.2657 | 913.3723 | 0.1788 | -311.881573 | -311.874156 | -311.873212 | -311.912674 | 29.91 | CC12CC1CC=CC2 | CC12CC=CCC1C2 | false | CC12CCCCC1C2 | C1=CCC2CC2C1 | 108.184 | 34.588 | 2.3626 | 0 | 0 |
12,169 | 3.8287 | 1.54049 | 1.19585 | 1.6869 | 62.98 | -0.2689 | 0.001 | 0.2699 | 956.8018 | 0.093577 | -398.548468 | -398.540643 | -398.539699 | -398.580903 | 27.972 | OC1C(OC1=N)C#C | C#CC1OC(=N)C1O | false | CCC1CC(C)C1C | N=C1CCO1 | 111.1 | 27.4395 | -0.64343 | 3 | 2 |
111,856 | 2.24175 | 1.50012 | 1.16668 | 0.7916 | 82.63 | -0.2187 | 0.0867 | 0.3053 | 1,197.3559 | 0.194048 | -404.330334 | -404.321085 | -404.320141 | -404.364137 | 34.992 | CCN1C2COCC12C | CCN1C2COCC21C | false | CCC1C2CCCC12C | C1OCC2NC12 | 127.187 | 35.392 | 0.4794 | 2 | 0 |
56,387 | 3.23957 | 0.71946 | 0.6278 | 2.2085 | 73.33 | -0.2779 | -0.0728 | 0.2051 | 1,704.6203 | 0.097381 | -436.667739 | -436.657798 | -436.656854 | -436.704726 | 32.996 | CC(=O)C#CC(O)C#N | CC(=O)C#CC(O)C#N | true | CCC(C)CCC(C)C | 123.111 | 30.0768 | -0.53672 | 3 | 1 | |
14,824 | 2.6516 | 2.15264 | 1.39828 | 4.6459 | 66.1 | -0.2418 | -0.0342 | 0.2076 | 896.5859 | 0.128869 | -383.745248 | -383.737371 | -383.736427 | -383.778286 | 27.725 | O=CC1CCC1C=O | O=CC1CCC1C=O | true | CCC1CCC1CC | C1CCC1 | 112.128 | 28.342 | 0.4104 | 2 | 0 |
78,717 | 4.75779 | 1.17369 | 1.07555 | 5.0629 | 74.35 | -0.2543 | -0.0066 | 0.2477 | 1,120.8639 | 0.124188 | -400.691749 | -400.684321 | -400.683377 | -400.723525 | 28.781 | CC1C2C3C1OC23C#N | CC1C2OC3(C#N)C1C23 | false | CCC12CC3C(C)C1C32 | C1C2OC3C1C23 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
49,126 | 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 | N=C1NC(=O)C=C1C=O | N=C1NC(=O)C=C1C=O | true | CCC1CC(C)CC1C | N=C1C=CC(=O)N1 | 124.099 | 30.0164 | -0.78123 | 3 | 2 |
108,754 | 2.35486 | 1.30325 | 0.88043 | 5.9295 | 75.94 | -0.2359 | -0.0192 | 0.2167 | 1,294.3429 | 0.147019 | -439.131812 | -439.122445 | -439.121501 | -439.166632 | 33.649 | CC1NC(=O)C=C1CO | CC1NC(=O)C=C1CO | true | CCC1CC(C)CC1C | O=C1C=CCN1 | 127.143 | 32.7735 | -0.5766 | 2 | 2 |
16,153 | 4.47341 | 1.62645 | 1.389 | 1.7662 | 71.69 | -0.2418 | 0.0045 | 0.2464 | 945.3098 | 0.153846 | -347.801189 | -347.793713 | -347.792769 | -347.832854 | 28.836 | CCC12CC=CC1O2 | CCC12CC=CC1O2 | true | CCC12CCCC1C2 | C1=CC2OC2C1 | 110.156 | 31.652 | 1.4939 | 1 | 0 |
4,854 | 4.43854 | 1.5694 | 1.1754 | 2.157 | 65.09 | -0.1865 | 0.0377 | 0.2243 | 984.9271 | 0.11867 | -399.81125 | -399.803239 | -399.802295 | -399.845048 | 28.416 | COC1=CC=C(N)O1 | COc1ccc(N)o1 | false | CCC1CCC(C)C1 | c1ccoc1 | 113.116 | 29.6724 | 0.8704 | 3 | 1 |
90,000 | 3.86676 | 1.15049 | 1.062 | 2.6513 | 77.82 | -0.2379 | 0.006 | 0.2438 | 1,199.3509 | 0.158794 | -423.011973 | -423.00368 | -423.002736 | -423.045278 | 31.343 | CC1OC2(COC2)C=C1 | CC1C=CC2(COC2)O1 | false | CC1CCC2(CCC2)C1 | C1=CC2(COC2)OC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
44,902 | 4.34893 | 1.18005 | 1.11917 | 3.9881 | 71.62 | -0.2642 | -0.0055 | 0.2588 | 1,078.7828 | 0.113101 | -420.60395 | -420.596857 | -420.595913 | -420.635471 | 27.906 | O=C1OC2CC1C2C#C | C#CC1C2CC1C(=O)O2 | false | CCC1C2CC(C)C1C2 | O=C1OC2CC1C2 | 122.123 | 30.31 | 0.1811 | 2 | 0 |
20,319 | 6.23685 | 1.4105 | 1.15847 | 2.8056 | 63.47 | -0.2603 | 0.0109 | 0.2712 | 955.095 | 0.097105 | -357.636682 | -357.62973 | -357.628786 | -357.668656 | 24.953 | C#CCC1=NC=NN1 | C#CCc1ncn[nH]1 | false | CCCC1CCCC1 | c1nc[nH]n1 | 107.116 | 28.9197 | -0.0196 | 2 | 1 |
45,601 | 2.54556 | 1.69584 | 1.38982 | 4.7692 | 69.94 | -0.2324 | 0.004 | 0.2364 | 990.6545 | 0.150864 | -439.112406 | -439.104886 | -439.103942 | -439.144888 | 28.875 | O=C1OC2CCCNC12 | O=C1OC2CCCNC12 | true | CC1CC2CCCCC12 | O=C1OC2CCCNC12 | 127.143 | 30.9047 | -0.3362 | 3 | 1 |
66,146 | 3.93292 | 0.70021 | 0.67635 | 0.0248 | 93.42 | -0.2573 | 0.0869 | 0.3442 | 1,819.723 | 0.228406 | -352.337918 | -352.327795 | -352.326851 | -352.373633 | 38.53 | CC1(CCC2CC2)CC1 | CC1(CCC2CC2)CC1 | true | CC1(CCC2CC2)CC1 | C1CC1CCC1CC1 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
81,454 | 2.96714 | 1.53883 | 1.42604 | 1.3894 | 80.86 | -0.2285 | 0.0869 | 0.3153 | 1,037.5904 | 0.184735 | -387.059143 | -387.051694 | -387.05075 | -387.090441 | 31.266 | CC1C2CC1C1CC1O2 | CC1C2CC1C1CC1O2 | true | CC1C2CC3CC3C1C2 | C1C2CC1C1CC1O2 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
125,310 | 3.2364 | 1.71537 | 1.13698 | 3.5606 | 76.88 | -0.2316 | -0.0313 | 0.2003 | 1,029.9114 | 0.127597 | -396.972116 | -396.96502 | -396.964076 | -397.003679 | 26.871 | CC1=CCN2N=CN=C12 | CC1=CCn2ncnc21 | false | CC1CCC2CCCC12 | C1=Cc2ncnn2C1 | 121.143 | 33.673 | 0.695 | 3 | 0 |
65,476 | 3.04243 | 1.07079 | 0.99621 | 1.389 | 85.72 | -0.2349 | 0.0673 | 0.3022 | 1,341.9172 | 0.203592 | -388.262861 | -388.252813 | -388.251868 | -388.2977 | 38.617 | CC1(CC2(O)CC2)CC1 | CC1(CC2(O)CC2)CC1 | true | CC1(CC2(C)CC2)CC1 | C1CC1CC1CC1 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
24,492 | 3.89382 | 1.63837 | 1.15316 | 2.1557 | 85.94 | -0.1992 | -0.003 | 0.1962 | 1,004.881 | 0.129331 | -363.713896 | -363.707578 | -363.706634 | -363.744209 | 26.503 | N1C=CC2=C1C=CC=C2 | c1ccc2[nH]ccc2c1 | false | C1CCC2CCCC2C1 | c1ccc2[nH]ccc2c1 | 117.151 | 38.2987 | 2.1679 | 0 | 1 |
6,192 | 3.76424 | 1.54826 | 1.46356 | 3.2021 | 72.33 | -0.2537 | 0.0326 | 0.2863 | 963.562 | 0.165804 | -365.097538 | -365.089464 | -365.08852 | -365.129558 | 31.032 | CC1(C)COC(=N)C1 | CC1(C)COC(=N)C1 | true | CC1CCC(C)(C)C1 | N=C1CCCO1 | 113.16 | 32.0767 | 1.41017 | 2 | 1 |
20,092 | 3.46606 | 1.57045 | 1.41187 | 3.167 | 60.19 | -0.2383 | 0.0456 | 0.2839 | 922.8131 | 0.129295 | -420.814283 | -420.806368 | -420.805423 | -420.846873 | 29.192 | OC1C(O)C1C1CO1 | OC1C(O)C1C1CO1 | true | CC1C(C)C1C1CC1 | C1CC1C1CO1 | 116.116 | 25.2436 | -1.2632 | 3 | 2 |
89,754 | 2.45585 | 1.53684 | 1.13776 | 1.2483 | 79.49 | -0.2391 | 0.0699 | 0.309 | 1,134.3003 | 0.170969 | -403.091166 | -403.082611 | -403.081667 | -403.12417 | 33.589 | OC1CC2(CC2)C11CN1 | OC1CC2(CC2)C12CN2 | false | CC1CC2(CC2)C12CC2 | C1CC12CCC21CN1 | 125.171 | 33.0245 | -0.1268 | 2 | 2 |
13,252 | 7.36828 | 0.7871 | 0.75549 | 1.0309 | 69.07 | -0.2519 | -0.0255 | 0.2264 | 1,454.1293 | 0.152481 | -384.924761 | -384.916105 | -384.91516 | -384.95998 | 29.268 | O=CCCC1COC1 | O=CCCC1COC1 | true | CCCCC1CCC1 | C1COC1 | 114.144 | 29.607 | 0.6119 | 2 | 0 |
39,516 | 2.96747 | 1.99076 | 1.57038 | 1.7943 | 81.5 | -0.2142 | 0.0013 | 0.2155 | 897.4923 | 0.150859 | -364.772708 | -364.766292 | -364.765347 | -364.803025 | 27.298 | C1C=C2CC=CC3C2N13 | C1=CC2C3C(=CCN23)C1 | false | C1CC2CCC3C(C1)C23 | C1=CC2C3C(=CCN23)C1 | 119.167 | 36.122 | 0.9391 | 1 | 0 |
31,002 | 2.45185 | 1.25686 | 0.86739 | 0.3857 | 78.15 | -0.1763 | 0.0376 | 0.2139 | 1,326.6595 | 0.14685 | -439.111673 | -439.102054 | -439.10111 | -439.146455 | 34.698 | CC1=C(CO)C=C(N)O1 | Cc1oc(N)cc1CO | false | CCC1CC(C)CC1C | c1ccoc1 | 127.143 | 33.7802 | 0.66252 | 3 | 2 |
80,834 | 2.6005 | 1.70717 | 1.33167 | 2.1955 | 73.05 | -0.2589 | 0.0258 | 0.2847 | 1,010.5495 | 0.148353 | -439.081974 | -439.074079 | -439.073135 | -439.113915 | 31.415 | CC1C2CC1(O)C(=N)O2 | CC1C2CC1(O)C(=N)O2 | true | CC1CC2CC1(C)C2C | N=C1OC2CC1C2 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
67,795 | 3.14897 | 1.92458 | 1.50839 | 1.6003 | 80.79 | -0.2056 | 0.0033 | 0.2089 | 918.8901 | 0.149541 | -364.800399 | -364.793516 | -364.792572 | -364.831135 | 28.709 | CC12C=CC3C=CC1N23 | CC12C=CC3C=CC1N32 | false | CC12CCC3CCC1C32 | C1=CC2C3C=CC1N23 | 119.167 | 36.1 | 0.9375 | 1 | 0 |
43,685 | 3.36511 | 1.19223 | 0.90279 | 4.0788 | 74.45 | -0.2407 | -0.0498 | 0.1909 | 1,197.3211 | 0.114442 | -416.852147 | -416.844416 | -416.843471 | -416.884654 | 28.881 | O=C1CC(NC=C1)C#N | N#CC1CC(=O)C=CN1 | false | CCC1CCCC(C)C1 | O=C1C=CNCC1 | 122.127 | 31.3007 | -0.04532 | 3 | 1 |
63,845 | 2.75239 | 1.45226 | 1.43151 | 1.235 | 84.63 | -0.2324 | 0.079 | 0.3114 | 1,093.4721 | 0.206854 | -388.289517 | -388.281061 | -388.280117 | -388.322313 | 34.656 | CC1(C)CC2CC(C2)O1 | CC1(C)CC2CC(C2)O1 | true | CC1(C)CC2CC(C2)C1 | C1CC2CC(C2)O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
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