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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
95,816 | 2.24344 | 1.44607 | 1.2048 | 0.9741 | 87.86 | -0.2354 | 0.024 | 0.2593 | 1,201.2198 | 0.206849 | -388.298211 | -388.288981 | -388.288037 | -388.331863 | 35.669 | CC1COCC(C)C=C1 | CC1C=CC(C)COC1 | false | CC1CCCC(C)CC1 | C1=CCCOCC1 | 126.199 | 38.287 | 1.845 | 1 | 0 |
111,085 | 3.86813 | 1.08712 | 1.06999 | 3.7657 | 73.62 | -0.2526 | 0.0316 | 0.2843 | 1,185.1905 | 0.149322 | -439.064291 | -439.056498 | -439.055554 | -439.096888 | 30.143 | OCC1C2CC1C(=N)O2 | N=C1OC2CC1C2CO | false | CCC1C2CC(C)C1C2 | N=C1OC2CC1C2 | 127.143 | 31.2825 | -0.00913 | 3 | 2 |
71,163 | 2.71193 | 1.88838 | 1.48259 | 0.8436 | 71.1 | -0.2287 | 0.0784 | 0.3071 | 929.595 | 0.134525 | -421.732693 | -421.725278 | -421.724334 | -421.764202 | 29.525 | CC12OC3C(C13)C21CO1 | CC12OC3C1C3C21CO1 | false | CC12CC3C1C3C21CC1 | C1OC12C1OC3C1C32 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
88,036 | 2.35465 | 1.34848 | 1.04939 | 1.7259 | 81.98 | -0.2471 | 0.043 | 0.2902 | 1,223.7675 | 0.156913 | -385.834107 | -385.824987 | -385.824043 | -385.867924 | 34.446 | CC1OC11CCC1C#C | C#CC1CCC12OC2C | false | CCC1CCC12CC2C | C1CC2(C1)CO2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
45,859 | 2.60433 | 1.80402 | 1.19347 | 3.2294 | 74.79 | -0.2222 | -0.0124 | 0.2098 | 1,021.5455 | 0.138895 | -418.034204 | -418.026713 | -418.025769 | -418.066176 | 29.336 | O=C1NC=CCC11CN1 | O=C1NC=CCC12CN2 | false | CC1CCCCC12CC2 | O=C1NC=CCC12CN2 | 124.143 | 32.6334 | -0.638 | 2 | 2 |
73,243 | 2.21776 | 1.92299 | 1.39752 | 1.6902 | 67.37 | -0.246 | -0.0413 | 0.2046 | 971.1849 | 0.135636 | -458.965508 | -458.957663 | -458.956719 | -458.998013 | 30.154 | OC12CCC1OCC2=O | O=C1COC2CCC12O | false | CC1CCC2CCC12C | O=C1COC2CCC12 | 128.127 | 28.9308 | -0.5208 | 3 | 1 |
29,611 | 3.22885 | 1.15245 | 0.88411 | 5.0801 | 69.74 | -0.1939 | 0.0077 | 0.2016 | 1,239.92 | 0.112966 | -453.986078 | -453.977472 | -453.976528 | -454.020186 | 31.016 | NC1=CNC=C1OC=O | Nc1c[nH]cc1OC=O | false | CCCC1CCCC1C | c1cc[nH]c1 | 126.115 | 31.8971 | 0.1321 | 3 | 2 |
32,279 | 2.53218 | 1.52491 | 0.9574 | 3.9097 | 74.25 | -0.2406 | -0.0022 | 0.2384 | 1,160.472 | 0.12572 | -437.938432 | -437.930326 | -437.929382 | -437.971469 | 30.148 | OCC1=CN=CC=C1O | OCc1cnccc1O | false | CCC1CCCCC1C | c1ccncc1 | 125.127 | 31.8246 | 0.2795 | 3 | 2 |
28,513 | 3.14407 | 1.31942 | 0.93143 | 2.5656 | 82.27 | -0.1666 | 0.0185 | 0.1852 | 1,208.4918 | 0.137833 | -418.072267 | -418.06376 | -418.062816 | -418.104605 | 33.679 | NC1=CC=C(N)C(O)=C1 | Nc1ccc(N)c(O)c1 | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 124.143 | 36.9316 | 0.5566 | 3 | 3 |
35,509 | 3.22432 | 1.47502 | 1.36027 | 1.7183 | 72.12 | -0.2505 | 0.0499 | 0.3005 | 991.3918 | 0.137617 | -421.79738 | -421.790174 | -421.789229 | -421.829079 | 28.598 | C#CC1CC2COC1O2 | C#CC1CC2COC1O2 | true | CCC1CC2CCC1C2 | C1CC2OCC1O2 | 124.139 | 31.553 | 0.381 | 2 | 0 |
101,571 | 4.35004 | 0.64416 | 0.62264 | 2.9299 | 82.97 | -0.2641 | -0.0239 | 0.2402 | 1,897.5601 | 0.202499 | -425.454895 | -425.443699 | -425.442755 | -425.492395 | 39.822 | CCC(C)CC(=O)CO | CCC(C)CC(=O)CO | true | CCC(C)CC(C)CC | 130.187 | 36.1648 | 0.984 | 2 | 1 | |
74,344 | 3.16867 | 1.18618 | 0.96136 | 3.3385 | 78.28 | -0.2481 | -0.0265 | 0.2216 | 1,223.5794 | 0.123252 | -400.766105 | -400.757282 | -400.756338 | -400.799924 | 32.27 | CC1=CC(NC1=O)C#C | C#CC1C=C(C)C(=O)N1 | false | CCC1CC(C)C(C)C1 | O=C1C=CCN1 | 121.139 | 34.5207 | 0.0643 | 1 | 1 |
81,350 | 2.30788 | 1.40649 | 1.28255 | 0.0123 | 91.83 | -0.276 | 0.0877 | 0.3638 | 1,212.2817 | 0.230407 | -352.355789 | -352.346657 | -352.345713 | -352.388729 | 36.887 | CC1C2CC1C(C)C2C | CC1C(C)C2CC1C2C | false | CC1C(C)C2CC1C2C | C1CC2CC1C2 | 124.227 | 39.089 | 2.5444 | 0 | 0 |
91,302 | 2.53762 | 1.55619 | 1.14957 | 1.4523 | 80.69 | -0.2385 | 0.0415 | 0.2801 | 1,107.4346 | 0.158329 | -385.82293 | -385.814453 | -385.813509 | -385.856037 | 32.805 | CC1OC2CC(C#C)C12 | C#CC1CC2OC(C)C12 | false | CCC1CC2CC(C)C12 | C1CC2OCC12 | 122.167 | 34.765 | 1.043 | 1 | 0 |
105,968 | 3.21507 | 1.40469 | 1.20269 | 2.1647 | 75.03 | -0.2176 | 0.0616 | 0.2792 | 1,084.9814 | 0.146511 | -401.828452 | -401.820331 | -401.819387 | -401.861142 | 31.301 | CC12C3C4N1C4(CO)C23 | CC12C3C4N1C4(CO)C32 | false | CCC12C3C4C1C4(C)C32 | C12C3C1N1C2C31 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
117,063 | 4.28829 | 0.80503 | 0.72422 | 3.0742 | 67.2 | -0.2699 | -0.0834 | 0.1865 | 1,563.5044 | 0.132555 | -496.138198 | -496.128141 | -496.127197 | -496.174666 | 34.238 | CCOC(=O)C(=O)CO | CCOC(=O)C(=O)CO | true | CCCC(C)C(C)CC | 132.115 | 28.7258 | -0.8891 | 4 | 1 | |
85,605 | 1.97774 | 1.77703 | 1.16732 | 2.6106 | 83.63 | -0.2353 | -0.0126 | 0.2227 | 1,143.503 | 0.183838 | -387.124502 | -387.115683 | -387.114739 | -387.158224 | 33.637 | CC1CC(=O)CCC=C1 | CC1C=CCCC(=O)C1 | false | CC1CCCCC(C)C1 | O=C1CCC=CCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
28,954 | 3.15438 | 1.13871 | 0.8962 | 2.5752 | 72.32 | -0.1927 | -0.0333 | 0.1594 | 1,251.095 | 0.123139 | -437.917507 | -437.90874 | -437.907796 | -437.952342 | 31.284 | OC1=CC=CN1CC=O | O=CCn1cccc1O | false | CCCC1CCCC1C | c1cc[nH]c1 | 125.127 | 32.1608 | 0.3926 | 3 | 1 |
26,600 | 2.35647 | 1.87703 | 1.05151 | 3.9227 | 77.45 | -0.2009 | -0.0261 | 0.1748 | 1,079.3166 | 0.126514 | -434.126891 | -434.118883 | -434.117939 | -434.15936 | 30.477 | CC1=C(O)N=CNC1=N | Cc1c(O)nc[nH]c1=N | false | CC1CCCC(C)C1C | N=c1ccnc[nH]1 | 125.131 | 30.8442 | -0.09681 | 3 | 3 |
8,761 | 4.78988 | 1.27705 | 1.0281 | 2.6624 | 62.33 | -0.265 | -0.0975 | 0.1674 | 1,059.4219 | 0.105889 | -415.884226 | -415.875944 | -415.875 | -415.917591 | 28.207 | CN(C=O)C(=N)C=O | CN(C=O)C(=N)C=O | true | CCC(C)C(C)CC | 114.104 | 27.6177 | -0.74923 | 3 | 1 | |
118,413 | 1.60199 | 1.01629 | 0.65172 | 1.2356 | 92.5 | -0.2461 | 0.0481 | 0.2942 | 1,825.6423 | 0.201965 | -388.270955 | -388.259017 | -388.258073 | -388.309921 | 40.703 | CCOC(CC)C#CC | CC#CC(CC)OCC | false | CCCC(CC)CCC | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
110,152 | 2.54663 | 1.15082 | 0.87697 | 3.123 | 79.83 | -0.2477 | 0.0228 | 0.2705 | 1,343.5085 | 0.145833 | -401.941063 | -401.931544 | -401.930599 | -401.975935 | 34.472 | CCC1C(NC1=O)C#C | C#CC1NC(=O)C1CC | false | CCC1CC(C)C1CC | O=C1CCN1 | 123.155 | 34.5447 | 0.1442 | 1 | 1 |
35,618 | 2.12965 | 1.72619 | 1.08836 | 4.1432 | 79.26 | -0.2653 | -0.0048 | 0.2604 | 1,099.1892 | 0.124407 | -363.600797 | -363.592556 | -363.591611 | -363.633942 | 30.748 | C#CC1C=CCC1C#N | C#CC1C=CCC1C#N | true | CCC1CCCC1CC | C1=CCCC1 | 117.151 | 35.183 | 1.33548 | 1 | 0 |
118,289 | 5.66972 | 0.53946 | 0.51384 | 4.1534 | 84.69 | -0.2763 | 0.01 | 0.2862 | 2,167.7289 | 0.203011 | -425.461918 | -425.450647 | -425.449703 | -425.500034 | 38.893 | CCCC(C)COC=O | CCCC(C)COC=O | true | CCCCC(C)CCC | 130.187 | 36.088 | 1.5956 | 2 | 0 | |
24,662 | 4.59477 | 1.14644 | 0.98182 | 2.7687 | 77.76 | -0.2476 | -0.0351 | 0.2125 | 1,175.5991 | 0.128011 | -396.955022 | -396.947962 | -396.947018 | -396.987062 | 26.656 | C1NC1C1=NC=NC=C1 | c1cc(C2CN2)ncn1 | false | C1CCC(C2CC2)CC1 | c1cc(C2CN2)ncn1 | 121.143 | 32.7757 | 0.1209 | 3 | 1 |
20,044 | 5.48108 | 1.31976 | 1.16844 | 3.0946 | 72.17 | -0.2204 | 0.0165 | 0.2369 | 1,036.0339 | 0.143476 | -363.83234 | -363.82492 | -363.823975 | -363.864801 | 26.942 | C1NC1C1=CCOC1 | C1=C(C2CN2)COC1 | false | C1CCC(C2CC2)C1 | C1=C(C2CN2)COC1 | 111.144 | 30.6927 | -0.0852 | 2 | 1 |
37,571 | 3.66455 | 1.58792 | 1.35604 | 2.0849 | 78.21 | -0.2279 | 0.0732 | 0.3011 | 983.7942 | 0.161219 | -385.788412 | -385.781718 | -385.780774 | -385.819466 | 27.891 | C1CC2C3C4OC3C24C1 | C1CC2C3C4OC3C24C1 | true | C1CC2C3C4CC3C24C1 | C1CC2C3C4OC3C24C1 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
77,805 | 2.43813 | 1.42592 | 1.08245 | 3.7614 | 68.41 | -0.256 | -0.0532 | 0.2028 | 1,099.085 | 0.110388 | -457.755762 | -457.747546 | -457.746602 | -457.788823 | 30.216 | OC1C2C(=O)CC12C=O | O=CC12CC(=O)C1C2O | false | CCC12CC(C)C1C2C | O=C1CC2CC12 | 126.111 | 27.6178 | -0.8648 | 3 | 1 |
73,981 | 3.3644 | 1.46191 | 1.23627 | 1.9594 | 83.74 | -0.1991 | -0.027 | 0.1722 | 1,062.7493 | 0.158409 | -385.793172 | -385.785215 | -385.78427 | -385.825028 | 32.106 | CC1=C2CC3(O)C(C1)C23 | CC1=C2CC3(O)C(C1)C23 | true | CC1CC2C3C1CC23C | C1=C2CC3C(C1)C23 | 122.167 | 33.8638 | 1.0874 | 1 | 1 |
72,371 | 2.71823 | 1.64975 | 1.37994 | 2.7085 | 74.63 | -0.2323 | 0.0094 | 0.2417 | 983.9248 | 0.136665 | -418.006166 | -417.998106 | -417.997162 | -418.038789 | 30.981 | OC12CC=CC1NC2=N | N=C1NC2C=CCC12O | false | CC1CC2CCCC12C | N=C1NC2C=CCC12 | 124.143 | 33.3572 | -0.37353 | 2 | 3 |
81,708 | 2.49457 | 1.49482 | 1.23286 | 1.3839 | 84.12 | -0.249 | 0.0787 | 0.3277 | 1,140.073 | 0.209068 | -388.293604 | -388.285506 | -388.284562 | -388.325529 | 33.586 | OC1C2CC1CCCC2 | OC1C2CCCCC1C2 | false | CC1C2CCCCC1C2 | C1CCC2CC(C1)C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
56,186 | 4.57881 | 0.73429 | 0.6767 | 2.6054 | 77.03 | -0.2568 | 0.0317 | 0.2885 | 1,691.3177 | 0.169878 | -440.272165 | -440.262458 | -440.261514 | -440.308424 | 33.882 | CC(=N)OCC1CCO1 | CC(=N)OCC1CCO1 | true | CC(C)CCC1CCC1 | C1COC1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
79,638 | 2.13447 | 1.916 | 1.54015 | 0.8601 | 77.46 | -0.2065 | 0.0539 | 0.2604 | 989.032 | 0.17225 | -403.088048 | -403.080008 | -403.079064 | -403.120072 | 32.289 | CN1C2C3CC3C(O)C12 | CN1C2C(O)C3CC3C21 | false | CC1C2CC2C2C(C)C12 | C1C2CC2C2NC12 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
34,756 | 4.79856 | 1.19484 | 1.09177 | 4.3749 | 80.22 | -0.3001 | 0.0298 | 0.3299 | 1,118.3347 | 0.15082 | -364.797341 | -364.790472 | -364.789528 | -364.828609 | 27.647 | N#CC1C2C3CCC2C13 | N#CC1C2C3CCC2C13 | true | CCC1C2C3CCC2C13 | C1CC2C3CC2C13 | 119.167 | 32.297 | 1.41198 | 1 | 0 |
15,960 | 3.04736 | 1.94243 | 1.36551 | 2.7647 | 69.28 | -0.259 | 0.0168 | 0.2758 | 907.6037 | 0.131771 | -342.761607 | -342.754316 | -342.753372 | -342.793339 | 27.296 | N#CC1CCC11CN1 | N#CC1CCC12CN2 | false | CCC1CCC12CC2 | C1CC2(C1)CN2 | 108.144 | 29.0707 | 0.26198 | 2 | 1 |
39,536 | 4.02352 | 1.54146 | 1.2931 | 1.2976 | 82.23 | -0.2049 | 0.007 | 0.2119 | 995.9867 | 0.150014 | -364.800369 | -364.793739 | -364.792794 | -364.830918 | 27.988 | C1C=CC23CC=CC2N13 | C1=CC23CC=CC2N3C1 | false | C1CC2C3CCCC23C1 | C1=CC23CC=CC2N3C1 | 119.167 | 36.122 | 0.9391 | 1 | 0 |
35,480 | 3.10095 | 1.48738 | 1.41871 | 0.9409 | 83.06 | -0.2466 | 0.0582 | 0.3048 | 1,009.7512 | 0.161159 | -348.701219 | -348.693933 | -348.692989 | -348.732719 | 30.108 | C#CC1CC2CC3C2C13 | C#CC1CC2CC3C1C23 | false | CCC1CC2CC3C1C23 | C1CC2C3CC1C23 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
1,649 | 5.11237 | 1.89815 | 1.40836 | 1.2761 | 55.88 | -0.2399 | -0.0604 | 0.1795 | 841.0664 | 0.111623 | -361.76802 | -361.75979 | -361.758846 | -361.801165 | 27.253 | CNC(=O)C(C)=O | CNC(=O)C(C)=O | true | CCC(C)C(C)C | 101.105 | 24.7477 | -0.6786 | 2 | 1 | |
13,624 | 3.5336 | 1.18099 | 1.03034 | 1.2651 | 82.38 | -0.2193 | 0.082 | 0.3014 | 1,272.1917 | 0.210426 | -330.302767 | -330.29289 | -330.291946 | -330.337267 | 36.294 | CCC(C)C1CN1C | CCC(C)C1CN1C | true | CCC(C)C1CC1C | C1CN1 | 113.204 | 35.873 | 1.3465 | 1 | 0 |
78,233 | 2.31256 | 1.55201 | 1.25349 | 1.6887 | 84.08 | -0.2172 | 0.0152 | 0.2324 | 1,134.7207 | 0.182599 | -387.092235 | -387.083405 | -387.082461 | -387.125069 | 34.831 | CC1C=C(C)C2C(O)C12 | CC1=CC(C)C2C(O)C12 | false | CC1CC(C)C2C(C)C12 | C1=CC2CC2C1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
37,343 | 3.40772 | 1.91172 | 1.84206 | 2.009 | 60.88 | -0.2487 | 0.0622 | 0.3109 | 788.1014 | 0.114539 | -457.695424 | -457.689816 | -457.688872 | -457.725132 | 24.015 | O1C2C1C1OC2C2OC12 | O1C2C1C1OC2C2OC21 | false | C1C2C1C1CC2C2CC21 | O1C2C1C1OC2C2OC21 | 126.111 | 25.983 | -0.6978 | 3 | 0 |
17,629 | 3.20866 | 1.44794 | 1.08325 | 0.4312 | 70.98 | -0.2453 | 0.066 | 0.3113 | 1,132.6339 | 0.174641 | -386.122227 | -386.112528 | -386.111583 | -386.156839 | 35.187 | CC(O)C(O)C1CC1 | CC(O)C(O)C1CC1 | true | CC(C)C(C)C1CC1 | C1CC1 | 116.16 | 30.4116 | 0.1381 | 2 | 2 |
90,720 | 4.28609 | 1.12414 | 1.03781 | 1.5354 | 82.9 | -0.2213 | 0.0764 | 0.2977 | 1,248.9848 | 0.182161 | -387.045969 | -387.037604 | -387.03666 | -387.07902 | 32.988 | CC1CC2C1OC21CC1 | CC1CC2C1OC21CC1 | true | CC1CC2C1CC21CC1 | C1CC2C1OC21CC1 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
77,060 | 3.2816 | 1.05638 | 0.87192 | 0.8761 | 72.26 | -0.2651 | 0.0072 | 0.2723 | 1,298.0319 | 0.122112 | -437.841687 | -437.832552 | -437.831608 | -437.876292 | 32.748 | OC1C(CC#C)OC1=N | C#CCC1OC(=N)C1O | false | CCCC1CC(C)C1C | N=C1CCO1 | 125.127 | 32.0565 | -0.25333 | 3 | 2 |
88,152 | 2.25696 | 1.43876 | 1.10061 | 1.3539 | 85.68 | -0.2462 | 0.071 | 0.3172 | 1,236.6109 | 0.206262 | -388.295545 | -388.286163 | -388.285219 | -388.329893 | 36.323 | CC1CC11CCCC1O | CC1CC12CCCC2O | false | CC1CCCC12CC2C | C1CCC2(C1)CC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
68,338 | 3.11238 | 1.09828 | 0.95431 | 3.0219 | 73.41 | -0.2505 | -0.023 | 0.2274 | 1,255.7388 | 0.146391 | -439.009077 | -439.000518 | -438.999573 | -439.043283 | 31.707 | OC12CN(C1)C2CC=O | O=CCC1N2CC1(O)C2 | false | CCCC1C2CC1(C)C2 | C1C2CN1C2 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
25,685 | 6.38661 | 0.75383 | 0.6771 | 5.5204 | 78.29 | -0.2128 | -0.0198 | 0.193 | 1,581.9123 | 0.100409 | -436.72172 | -436.713114 | -436.71217 | -436.757834 | 29.847 | CC#CC1=COC(=O)N1 | CC#Cc1coc(=O)[nH]1 | false | CCCC1CCC(C)C1 | O=c1[nH]cco1 | 123.111 | 31.8807 | 0.3393 | 2 | 1 |
51,640 | 3.52311 | 1.0373 | 1.01526 | 3.401 | 80.98 | -0.256 | 0.0238 | 0.2798 | 1,277.9053 | 0.17252 | -403.148627 | -403.140352 | -403.139408 | -403.182405 | 31.494 | N=COC1CC2CC2C1 | N=COC1CC2CC2C1 | true | CCCC1CC2CC2C1 | C1CC2CC2C1 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
66,242 | 3.28303 | 1.15542 | 1.12027 | 1.6584 | 81.59 | -0.2302 | 0.082 | 0.3122 | 1,220.2374 | 0.194909 | -404.317083 | -404.3082 | -404.307256 | -404.351338 | 34.082 | CC1(CCOC1)N1CC1 | CC1(N2CC2)CCOC1 | false | CC1(C2CC2)CCCC1 | C1CC(N2CC2)CO1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
99,161 | 4.79351 | 0.70881 | 0.66741 | 2.3327 | 86.61 | -0.2398 | -0.0061 | 0.2337 | 1,795.7133 | 0.204151 | -388.310501 | -388.300205 | -388.299261 | -388.347595 | 36.868 | CCC(=O)CC1CCC1 | CCC(=O)CC1CCC1 | true | CCC(C)CC1CCC1 | C1CCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
78,088 | 2.80869 | 1.27563 | 1.04036 | 1.6689 | 82.5 | -0.2373 | 0.0249 | 0.2622 | 1,221.8373 | 0.156467 | -385.820014 | -385.810757 | -385.809813 | -385.853675 | 34.971 | CC1C2C(OC12C)C#C | C#CC1OC2(C)C(C)C12 | false | CCC1CC2(C)C(C)C12 | C1OC2CC12 | 122.167 | 34.765 | 1.043 | 1 | 0 |
54,081 | 2.29673 | 1.02567 | 0.80238 | 1.5486 | 71.85 | -0.2619 | -0.0684 | 0.1934 | 1,420.138 | 0.130637 | -458.996568 | -458.986309 | -458.985365 | -459.033481 | 34.26 | CC(=O)C(CC=O)C=O | CC(=O)C(C=O)CC=O | false | CCCC(CC)C(C)C | 128.127 | 30.916 | -0.0205 | 3 | 0 | |
132,427 | 3.22899 | 1.41673 | 0.99075 | 2.6385 | 70.81 | -0.2317 | -0.0658 | 0.1659 | 1,107.7499 | 0.100461 | -478.001618 | -477.993992 | -477.993048 | -478.033947 | 28.325 | CC1=CN=C(F)C(=N)O1 | Cc1cnc(F)c(=N)o1 | false | CC1CCC(C)C(C)C1 | N=c1cncco1 | 128.106 | 27.0527 | 0.60159 | 3 | 1 |
7,424 | 3.30257 | 1.51544 | 1.19178 | 1.126 | 65.19 | -0.2382 | -0.0623 | 0.1759 | 1,044.5689 | 0.140188 | -401.060419 | -401.051109 | -401.050164 | -401.094578 | 33.016 | CC(C)C(=O)C(N)=O | CC(C)C(=O)C(N)=O | true | CC(C)C(C)C(C)C | 115.132 | 29.0394 | -0.3032 | 2 | 1 | |
102,887 | 2.09187 | 0.97245 | 0.69361 | 4.8964 | 77.88 | -0.2737 | -0.0027 | 0.271 | 1,581.4044 | 0.146783 | -398.142523 | -398.132467 | -398.131523 | -398.178599 | 34.704 | CCC(NCC#N)C#N | CCC(C#N)NCC#N | false | CCCCC(CC)CC | 123.159 | 33.3077 | 0.40176 | 3 | 1 | |
91,162 | 2.70425 | 1.64897 | 1.52729 | 3.1712 | 76.72 | -0.2098 | -0.0028 | 0.2071 | 968.7599 | 0.14923 | -401.949043 | -401.941603 | -401.940659 | -401.9807 | 29.474 | CN1CC2C=CC1C2=O | CN1CC2C=CC1C2=O | true | CC1CC2CCC1C2C | O=C1C2C=CC1NC2 | 123.155 | 34.055 | 0.0555 | 2 | 0 |
3,810 | 8.14385 | 2.19516 | 1.74822 | 0.391 | 47.64 | -0.2679 | -0.0206 | 0.2474 | 664.3404 | 0.079538 | -376.562796 | -376.556964 | -376.55602 | -376.59265 | 20.078 | COC1=NOC=N1 | COc1ncon1 | false | CCC1CCCC1 | c1ncon1 | 100.077 | 20.85 | 0.0782 | 4 | 0 |
44,174 | 5.74083 | 1.04421 | 0.96138 | 1.075 | 68.15 | -0.267 | -0.015 | 0.252 | 1,155.8425 | 0.102118 | -432.832752 | -432.825431 | -432.824487 | -432.864952 | 27.165 | N=C1OC2C(NC12)C#N | N#CC1NC2C(=N)OC12 | false | CCC1CC2C(C)CC12 | N=C1OC2CNC12 | 123.115 | 28.9244 | -0.77355 | 4 | 2 |
131,191 | 3.37681 | 1.63914 | 1.11117 | 3.6544 | 75.99 | -0.1996 | -0.0245 | 0.175 | 1,018.7414 | 0.115286 | -416.825289 | -416.818253 | -416.817308 | -416.856691 | 27.117 | OC1=C2C=CCN2N=C1 | Oc1cnn2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2ccnn2C1 | 122.127 | 32.9258 | 0.6155 | 3 | 1 |
14,788 | 10.72567 | 0.48609 | 0.47592 | 0 | 90.68 | -0.2954 | 0.0904 | 0.3858 | 2,445.4419 | 0.24536 | -315.494806 | -315.483695 | -315.48275 | -315.531757 | 39.147 | CCCCCCCC | CCCCCCCC | true | CCCCCCCC | 114.232 | 39.05 | 3.3668 | 0 | 0 | |
77,994 | 2.2248 | 1.46413 | 1.05442 | 5.0361 | 81.92 | -0.2595 | 0.0119 | 0.2714 | 1,203.2591 | 0.158735 | -382.042539 | -382.033654 | -382.03271 | -382.075896 | 33.423 | CC1CC2(C#N)C1N2C | CC1CC2(C#N)C1N2C | true | CCC12CC(C)C1C2C | C1CC2NC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
46,387 | 3.92179 | 0.86804 | 0.7708 | 1.9427 | 73.6 | -0.2453 | -0.0268 | 0.2186 | 1,466.9287 | 0.146777 | -439.049477 | -439.040798 | -439.039854 | -439.08412 | 31.245 | O=C1CNC1CC1CO1 | O=C1CNC1CC1CO1 | true | CC1CCC1CC1CC1 | O=C1CNC1CC1CO1 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
67,145 | 2.11958 | 1.85595 | 1.5212 | 3.5777 | 65.5 | -0.2205 | -0.0054 | 0.215 | 946.3667 | 0.110445 | -457.701208 | -457.693188 | -457.692244 | -457.733588 | 29.994 | CC12C3OC1C(=O)C23O | CC12C3OC1C2(O)C3=O | false | CC1C2CC3C1(C)C23C | O=C1C2OC3C1C23 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
51,608 | 2.83913 | 1.16964 | 0.92831 | 4.244 | 70.5 | -0.243 | 0.0052 | 0.2482 | 1,243.7314 | 0.136341 | -455.175569 | -455.166705 | -455.165761 | -455.210202 | 31.565 | O=CNC1CC1NC=O | O=CNC1CC1NC=O | true | CCCC1CC1CCC | C1CC1 | 128.131 | 30.5924 | -1.3807 | 2 | 2 |
35,684 | 2.31832 | 1.57118 | 1.12187 | 1.1302 | 81.03 | -0.2452 | 0.0366 | 0.2818 | 1,137.9337 | 0.158333 | -385.829767 | -385.821225 | -385.82028 | -385.863295 | 32.628 | C#CC1COC11CCC1 | C#CC1COC12CCC2 | false | CCC1CCC12CCC2 | C1CC2(C1)CCO2 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
39,921 | 3.30087 | 1.6231 | 1.41439 | 0.8315 | 72.97 | -0.2372 | -0.0104 | 0.2268 | 949.8209 | 0.137448 | -421.783397 | -421.776669 | -421.775724 | -421.814322 | 27.605 | C1OC11C=CC2CC1O2 | C1=CC2(CO2)C2CC1O2 | false | C1CC2(CC2)C2CC1C2 | C1=CC2(CO2)C2CC1O2 | 124.139 | 31.101 | 0.4827 | 2 | 0 |
19,868 | 3.75277 | 2.32499 | 2.05069 | 2.1536 | 62.38 | -0.2333 | 0.0751 | 0.3084 | 722.4744 | 0.132631 | -383.697972 | -383.691973 | -383.691029 | -383.727986 | 23.922 | C1CC2C3OC3C2O1 | C1CC2C(O1)C1OC21 | false | C1CC2C(C1)C1CC21 | C1CC2C(O1)C1OC21 | 112.128 | 26.508 | 0.1725 | 2 | 0 |
83,741 | 2.61377 | 1.63681 | 1.35373 | 2.0502 | 74.66 | -0.2402 | 0.0731 | 0.3133 | 1,027.1243 | 0.159045 | -422.98789 | -422.979734 | -422.97879 | -423.020706 | 31.173 | CC1C2OCC3(CO3)C12 | CC1C2OCC3(CO3)C12 | true | CC1C2CCC3(CC3)C12 | C1C2OCC3(CO3)C12 | 126.155 | 31.077 | 0.4201 | 2 | 0 |
104,545 | 2.44248 | 1.30867 | 1.0372 | 2.699 | 80.23 | -0.2652 | 0.0136 | 0.2788 | 1,220.2688 | 0.14534 | -401.921409 | -401.912211 | -401.911267 | -401.955383 | 34.435 | CCC1(CC(=N)O1)C#C | C#CC1(CC)CC(=N)O1 | false | CCC1(CC)CC(C)C1 | N=C1CCO1 | 123.155 | 35.2837 | 1.16597 | 2 | 1 |
52,080 | 2.37016 | 1.29998 | 0.96816 | 2.0887 | 73.82 | -0.2514 | -0.0288 | 0.2225 | 1,230.8646 | 0.146868 | -439.114899 | -439.105774 | -439.10483 | -439.149416 | 32.856 | O=CNCC1(CC1)C=O | O=CNCC1(C=O)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 127.143 | 31.7977 | -0.2885 | 2 | 1 |
97,299 | 3.47531 | 1.092 | 0.83954 | 1.1248 | 82.75 | -0.2317 | -0.0183 | 0.2135 | 1,351.8339 | 0.137211 | -414.214843 | -414.206441 | -414.205497 | -414.248199 | 30.467 | CN=CN1C=NCC1=N | CN=CN1C=NCC1=N | true | CCCC1CCCC1C | N=C1CN=CN1 | 124.147 | 37.3407 | -0.03433 | 3 | 1 |
20,091 | 3.39133 | 1.57517 | 1.43266 | 2.9619 | 63.86 | -0.2308 | 0.0484 | 0.2792 | 934.9989 | 0.14222 | -400.931918 | -400.923883 | -400.922939 | -400.9648 | 29.903 | OC1C(O)C1C1CN1 | OC1C(O)C1C1CN1 | true | CC1C(C)C1C1CC1 | C1CC1C1CN1 | 115.132 | 27.2943 | -1.6902 | 3 | 3 |
22,426 | 2.82212 | 1.23299 | 1.01609 | 1.2354 | 77.89 | -0.227 | 0.0155 | 0.2425 | 1,216.1296 | 0.145081 | -439.013527 | -439.004267 | -439.003322 | -439.047141 | 34.865 | CC12CC1(O)C(C2)=NO | CC12CC(=NO)C1(O)C2 | false | CCC1CC2(C)CC12C | N=C1CC2CC12 | 127.143 | 31.5123 | 0.3614 | 3 | 2 |
66,331 | 2.44971 | 1.35975 | 1.2701 | 4.5575 | 81.45 | -0.2523 | -0.0061 | 0.2462 | 1,119.6119 | 0.161352 | -382.095509 | -382.087008 | -382.086064 | -382.128348 | 32.965 | NC1(CCCC=C1)C#N | N#CC1(N)C=CCCC1 | false | CCC1(C)CCCCC1 | C1=CCCCC1 | 122.171 | 35.5224 | 0.94758 | 2 | 1 |
27,486 | 2.02527 | 1.92986 | 0.99433 | 4.2681 | 72.13 | -0.2451 | -0.0359 | 0.2092 | 1,124.1513 | 0.115114 | -450.220974 | -450.213056 | -450.212112 | -450.253791 | 29.259 | CC1=NC(=N)NC(=O)N1 | Cc1nc(=N)[nH]c(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1nc[nH]c(=O)[nH]1 | 126.119 | 29.8001 | -1.11411 | 3 | 3 |
98,605 | 4.20695 | 1.014 | 0.92985 | 3.2872 | 81.53 | -0.238 | 0.0283 | 0.2663 | 1,336.7745 | 0.172063 | -403.127167 | -403.118422 | -403.117478 | -403.161779 | 32.303 | CNC(=O)C1C2CC1C2 | CNC(=O)C1C2CC1C2 | true | CCC(C)C1C2CC1C2 | C1C2CC1C2 | 125.171 | 33.7707 | 0.3884 | 1 | 1 |
92,755 | 3.71811 | 0.97798 | 0.7978 | 3.6349 | 82.93 | -0.2399 | -0.0212 | 0.2187 | 1,443.5618 | 0.171387 | -403.208791 | -403.199476 | -403.198532 | -403.243146 | 34.787 | CC1CC=C(C1)C(N)=O | CC1CC=C(C(N)=O)C1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 125.171 | 35.6754 | 0.828 | 1 | 1 |
123,883 | 5.19156 | 1.10694 | 0.93842 | 2.161 | 71.75 | -0.2217 | -0.0093 | 0.2124 | 1,203.7829 | 0.126668 | -434.04731 | -434.039925 | -434.038981 | -434.079993 | 26.679 | C1CN(C1)C1=NOC=N1 | c1nc(N2CCC2)no1 | false | C1CCC(C2CCC2)C1 | c1nc(N2CCC2)no1 | 125.131 | 31.128 | 0.2797 | 4 | 0 |
55,128 | 2.63765 | 1.44303 | 1.13065 | 3.4454 | 71.58 | -0.2382 | 0.0284 | 0.2665 | 1,109.8343 | 0.146874 | -439.085856 | -439.076864 | -439.07592 | -439.120029 | 33.694 | NC(=O)C1CC2CC12O | NC(=O)C1CC2CC21O | false | CC(C)C1CC2CC21C | C1CC2CC12 | 127.143 | 30.3582 | -0.7574 | 2 | 2 |
63,986 | 2.82825 | 1.32028 | 1.18861 | 1.2264 | 84.54 | -0.2477 | 0.0763 | 0.324 | 1,180.9057 | 0.20685 | -388.299788 | -388.291062 | -388.290118 | -388.332819 | 35.293 | CC1(O)CC2CCCC12 | CC1(O)CC2CCCC21 | false | CC1(C)CC2CCCC21 | C1CC2CCC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
122,819 | 6.43033 | 0.4769 | 0.45885 | 3.3009 | 88.83 | -0.2409 | 0.0384 | 0.2793 | 2,480.3195 | 0.215653 | -405.597836 | -405.586061 | -405.585117 | -405.636959 | 40.316 | CCCCCC(=O)NC | CCCCCC(=O)NC | true | CCCCCC(C)CC | 129.203 | 38.2087 | 1.3127 | 1 | 1 | |
76,411 | 2.77156 | 1.15411 | 1.04922 | 0.6618 | 83.34 | -0.2221 | 0.0722 | 0.2943 | 1,286.4798 | 0.191936 | -404.29618 | -404.286072 | -404.285128 | -404.33093 | 37.979 | CC1C(O)C1(C)N1CC1 | CC1C(O)C1(C)N1CC1 | true | CC1C(C)C1(C)C1CC1 | C1CC1N1CC1 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
46,862 | 2.59033 | 1.79871 | 1.17023 | 5.6413 | 69.81 | -0.2393 | -0.0687 | 0.1705 | 1,016.5277 | 0.125263 | -437.902986 | -437.895532 | -437.894588 | -437.935167 | 28.387 | O=C1CCC2CN2C1=O | O=C1CCC2CN2C1=O | true | CC1CCC2CC2C1C | O=C1CCC2CN2C1=O | 125.127 | 29.742 | -0.4399 | 2 | 0 |
10,237 | 2.204 | 1.95137 | 1.33323 | 2.8679 | 64.58 | -0.2708 | -0.0492 | 0.2216 | 942.4754 | 0.091916 | -361.451461 | -361.44274 | -361.441796 | -361.485542 | 29.678 | CC(=O)C(C#C)C#N | C#CC(C#N)C(C)=O | false | CCC(CC)C(C)C | 107.112 | 28.617 | 0.34838 | 2 | 0 | |
91,363 | 2.09537 | 1.99939 | 1.4324 | 2.2427 | 77.24 | -0.231 | 0.0701 | 0.3011 | 1,017.8223 | 0.18462 | -424.238198 | -424.230218 | -424.229273 | -424.27018 | 32.495 | CC1OC2CC(O)C1C2 | CC1OC2CC(O)C1C2 | true | CC1CC2CC(C)C1C2 | C1CC2CC1CO2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
16,356 | 2.55881 | 2.35189 | 1.44879 | 2.8342 | 70.29 | -0.2535 | 0.0281 | 0.2816 | 902.7129 | 0.14205 | -363.856441 | -363.848779 | -363.847835 | -363.888241 | 28.955 | CC1OC(=N)C11CC1 | CC1OC(=N)C12CC2 | false | CC1CC(C)C12CC2 | N=C1OCC12CC2 | 111.144 | 29.9407 | 1.16257 | 2 | 1 |
97,839 | 3.87139 | 0.68591 | 0.63199 | 1.3347 | 89.32 | -0.2374 | 0.0351 | 0.2725 | 1,828.9365 | 0.181135 | -387.046309 | -387.036018 | -387.035074 | -387.083188 | 36.598 | CC1CCC1C#CCO | CC1CCC1C#CCO | true | CCCCC1CCC1C | C1CCC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
27,583 | 3.64513 | 1.19914 | 0.90288 | 1.7344 | 86.97 | -0.2174 | -0.04 | 0.1774 | 1,217.2956 | 0.114275 | -379.70839 | -379.700682 | -379.699737 | -379.74034 | 30.215 | NC1=CC(=CC=N1)C#C | C#Cc1ccnc(N)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 118.139 | 36.5844 | 0.6451 | 2 | 1 |
14,872 | 3.51681 | 1.21167 | 0.99054 | 1.345 | 78.25 | -0.2601 | 0.0777 | 0.3379 | 1,254.4559 | 0.199974 | -350.193435 | -350.184114 | -350.18317 | -350.227446 | 34.316 | CCC1CCC1CO | CCC1CCC1CO | true | CCC1CCC1CC | C1CCC1 | 114.188 | 33.5908 | 1.4149 | 1 | 1 |
31,201 | 2.17033 | 1.62337 | 0.94949 | 4.986 | 82.88 | -0.1852 | 0.0226 | 0.2078 | 1,198.5092 | 0.1248 | -396.928027 | -396.919203 | -396.918258 | -396.962173 | 32.203 | CNC1=C(N=CN1)C#C | C#Cc1nc[nH]c1NC | false | CCC1CCCC1CC | c1c[nH]cn1 | 121.143 | 36.0694 | 0.4327 | 2 | 2 |
9,885 | 4.49677 | 1.11515 | 1.05081 | 3.6597 | 73.18 | -0.2478 | 0.0331 | 0.2809 | 1,180.8223 | 0.164897 | -365.082004 | -365.073098 | -365.072154 | -365.116439 | 32.191 | CC1(CNC=O)CC1 | CC1(CNC=O)CC1 | true | CCCCC1(C)CC1 | C1CC1 | 113.16 | 31.4077 | 0.5325 | 1 | 1 |
10,287 | 2.22061 | 1.98385 | 1.29091 | 2.8853 | 63.92 | -0.2402 | 0.0082 | 0.2483 | 977.1124 | 0.116005 | -399.778602 | -399.769495 | -399.768551 | -399.812497 | 32.013 | COC(C#C)C(N)=O | C#CC(OC)C(N)=O | false | CCC(CC)C(C)C | 113.116 | 28.8244 | -0.8801 | 2 | 1 | |
35,563 | 3.44092 | 1.28974 | 1.08203 | 4.352 | 75.24 | -0.2611 | -0.0202 | 0.2408 | 1,112.0373 | 0.125478 | -400.72273 | -400.715335 | -400.71439 | -400.754922 | 28.036 | N#CC1OC2CCC=C12 | N#CC1OC2CCC=C12 | true | CCC1CC2CCCC12 | C1=C2COC2CC1 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
113,606 | 3.31485 | 0.72419 | 0.62627 | 0.8277 | 93.77 | -0.2311 | -0.0134 | 0.2177 | 1,733.7671 | 0.133619 | -384.616653 | -384.607018 | -384.606073 | -384.651851 | 34.859 | OCC1CC1C#CC#C | C#CC#CC1CC1CO | false | CCCCC1CC1CC | C1CC1 | 120.151 | 35.2918 | 0.2514 | 1 | 1 |
117,890 | 4.07393 | 0.52207 | 0.48295 | 1.507 | 85.49 | -0.2593 | 0.0277 | 0.287 | 2,300.993 | 0.179474 | -424.19147 | -424.179996 | -424.179052 | -424.229998 | 39.481 | CCCC(O)C#CCO | CCCC(O)C#CCO | true | CCCCC(C)CCC | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
91,097 | 2.58352 | 1.64946 | 1.50733 | 1.3344 | 80.38 | -0.252 | 0.066 | 0.318 | 1,007.8946 | 0.185422 | -387.073955 | -387.066443 | -387.065499 | -387.105501 | 31.327 | OC1CC2C3CC3CC12 | OC1CC2C1CC1CC12 | false | CC1CC2C1CC1CC12 | C1CC2C1CC1CC12 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
102,660 | 2.56165 | 0.91605 | 0.75723 | 3.5648 | 75.14 | -0.2516 | 0.067 | 0.3186 | 1,551.9749 | 0.180223 | -461.32086 | -461.310535 | -461.30959 | -461.357454 | 36.341 | COC(CO)CC1CO1 | COC(CO)CC1CO1 | true | CCC(CC)CC1CC1 | C1CO1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
89,173 | 2.17761 | 1.70356 | 1.25433 | 1.2234 | 68.77 | -0.2372 | -0.0169 | 0.2203 | 1,035.8477 | 0.133658 | -458.927572 | -458.918758 | -458.917814 | -458.960957 | 32.744 | OC1CC2(O)C(C=O)C12 | O=CC1C2C(O)CC12O | false | CCC1C2C(C)CC12C | C1CC2CC12 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
3,032 | 10.5165 | 1.14027 | 1.10433 | 1.2041 | 67.34 | -0.2382 | 0.0571 | 0.2953 | 1,058.3143 | 0.135577 | -288.572843 | -288.565246 | -288.564302 | -288.604811 | 27.406 | C#CCCN1CC1 | C#CCCN1CC1 | true | CCCCC1CC1 | C1CN1 | 95.145 | 29.89 | 0.3253 | 1 | 0 |
53,289 | 2.41995 | 1.15133 | 0.88126 | 1.1806 | 89.5 | -0.2055 | 0.0499 | 0.2554 | 1,391.4671 | 0.169694 | -365.935778 | -365.926129 | -365.925185 | -365.971523 | 34.809 | CC#CC1CC1N1CC1 | CC#CC1CC1N1CC1 | true | CCCC1CC1C1CC1 | C1CC1N1CC1 | 121.183 | 36.918 | 0.7138 | 1 | 0 |
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