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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
68,134 | 4.01386 | 1.19804 | 1.08893 | 1.1224 | 82.8 | -0.2416 | 0.0426 | 0.2842 | 1,162.7515 | 0.158574 | -385.846173 | -385.837952 | -385.837008 | -385.878361 | 33.098 | CC12CC(C1)(CO2)C#C | C#CC12COC(C)(C1)C2 | false | CCC12CCC(C)(C1)C2 | C1OC2CC1C2 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
90,731 | 2.97756 | 1.29131 | 1.01315 | 0.1526 | 91.58 | -0.2235 | 0.0336 | 0.2572 | 1,283.2011 | 0.206653 | -351.174522 | -351.165646 | -351.164702 | -351.207866 | 34.785 | CC1CC2C1CC=C2C | CC1=CCC2C(C)CC12 | false | CC1CC2C(C)CCC12 | C1=CC2CCC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
84,548 | 3.75754 | 1.25374 | 1.06988 | 1.6583 | 74.05 | -0.2365 | -0.0277 | 0.2087 | 1,109.7927 | 0.136296 | -421.84133 | -421.833666 | -421.832722 | -421.873725 | 29.754 | OC1C=CC2C1CC2=O | O=C1CC2C(O)C=CC12 | false | CC1CC2C(C)CCC12 | O=C1CC2CC=CC12 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
4,545 | 3.90061 | 1.66281 | 1.18198 | 1.9887 | 73.19 | -0.1626 | 0.0595 | 0.2221 | 1,004.3594 | 0.143461 | -360.06441 | -360.055772 | -360.054828 | -360.09715 | 31.766 | CN1C=C(N)C=C1N | Cn1cc(N)cc1N | false | CC1CC(C)C(C)C1 | c1cc[nH]c1 | 111.148 | 34.2378 | 0.1895 | 3 | 2 |
7,677 | 3.87925 | 1.54967 | 1.51224 | 3.3785 | 72.94 | -0.2368 | -0.0082 | 0.2286 | 937.1938 | 0.152569 | -347.803535 | -347.795653 | -347.794709 | -347.835259 | 30.429 | CC1(C)C2CC(=O)C12 | CC1(C)C2CC(=O)C21 | false | CC1CC2C1C2(C)C | O=C1CC2CC12 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
45,584 | 2.58705 | 1.60825 | 1.2649 | 3.1746 | 74.65 | -0.2275 | -0.0222 | 0.2054 | 1,051.511 | 0.161037 | -423.03902 | -423.031449 | -423.030504 | -423.071143 | 29.922 | O=C1CC2CCCOC12 | O=C1CC2CCCOC12 | true | CC1CC2CCCCC12 | O=C1CC2CCCOC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
36,285 | 4.15118 | 1.11982 | 1.05548 | 4.5556 | 77.06 | -0.2346 | -0.0047 | 0.2298 | 1,155.7719 | 0.137115 | -380.813974 | -380.806632 | -380.805688 | -380.846204 | 28.819 | N#CCN1C2CC1C=C2 | N#CCN1C2C=CC1C2 | false | CCCC1C2CCC1C2 | C1=CC2CC1N2 | 120.155 | 33.652 | 0.52268 | 2 | 0 |
41,333 | 2.8921 | 1.83797 | 1.50458 | 1.4636 | 80.8 | -0.2267 | 0.085 | 0.3117 | 966.3396 | 0.186463 | -387.082942 | -387.076205 | -387.075261 | -387.113541 | 29.32 | C1CC23CC(CO2)CC13 | C1OC23CCC2CC1C3 | false | C1CC23CCC2CC1C3 | C1OC23CCC2CC1C3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
64,422 | 2.37313 | 1.63185 | 1.28158 | 2.6371 | 81.25 | -0.2157 | 0.0649 | 0.2807 | 1,102.2662 | 0.19518 | -404.333427 | -404.324805 | -404.323861 | -404.365906 | 34.985 | CC1(O)CCCN2CC12 | CC1(O)CCCN2CC21 | false | CC1(C)CCCC2CC21 | C1CCN2CC2C1 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
91,729 | 2.60871 | 1.68598 | 1.50957 | 3.7675 | 66.46 | -0.267 | 0.0056 | 0.2726 | 941.7828 | 0.138805 | -459.013822 | -459.006923 | -459.005979 | -459.045028 | 27.995 | OC1CC2CC1OC2=O | O=C1OC2CC1CC2O | false | CC1CC2CC1CC2C | O=C1OC2CCC1C2 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
45,539 | 4.29557 | 1.20308 | 0.98285 | 2.2961 | 75.94 | -0.2427 | -0.0483 | 0.1944 | 1,153.5519 | 0.137976 | -421.861147 | -421.853956 | -421.853012 | -421.893021 | 27.816 | O=C1CC2COCC2=C1 | O=C1C=C2COCC2C1 | false | CC1CC2CCCC2C1 | O=C1C=C2COCC2C1 | 124.139 | 32.016 | 0.532 | 2 | 0 |
15,992 | 3.36377 | 1.65871 | 1.26083 | 2.1493 | 68.73 | -0.2536 | 0.067 | 0.3206 | 1,004.0934 | 0.152539 | -384.895259 | -384.887153 | -384.886209 | -384.928021 | 29.657 | COC1CCC11CO1 | COC1CCC12CO2 | false | CCC1CCC12CC2 | C1CC2(C1)CO2 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
75,359 | 2.12868 | 1.77788 | 1.37099 | 1.3333 | 83.61 | -0.2337 | 0.0269 | 0.2606 | 1,075.781 | 0.182545 | -387.101514 | -387.092714 | -387.09177 | -387.134473 | 34.318 | CC1=CCC2CCC12O | CC1=CCC2CCC12O | true | CC1CCC2CCC12C | C1=CC2CCC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
129,132 | 3.16029 | 1.56531 | 1.04682 | 0.8193 | 73.26 | -0.2649 | -0.0813 | 0.1836 | 1,031.7533 | 0.07729 | -431.603618 | -431.596313 | -431.595369 | -431.635824 | 26.905 | N=C1N=CON=C1C#C | C#Cc1nocnc1=N | false | CCC1CCCCC1C | N=c1cnocn1 | 121.099 | 28.0877 | -0.46963 | 4 | 1 |
105,417 | 2.67649 | 1.22088 | 1.02729 | 4.0833 | 72.14 | -0.2467 | -0.0219 | 0.2248 | 1,218.4343 | 0.157037 | -460.14561 | -460.136091 | -460.135147 | -460.180757 | 33.931 | OCC1(CC=O)CCO1 | O=CCC1(CO)CCO1 | false | CCCC1(CC)CCC1 | C1COC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
119,152 | 3.02443 | 0.98582 | 0.85924 | 2.2213 | 78.85 | -0.2452 | 0.0795 | 0.3248 | 1,454.9425 | 0.192954 | -441.447221 | -441.4369 | -441.435955 | -441.482757 | 37.825 | COCC1(CN1)C(C)O | COCC1(C(C)O)CN1 | false | CCCC1(C(C)C)CC1 | C1CN1 | 131.175 | 34.2905 | -0.6444 | 3 | 2 |
19,186 | 3.22455 | 2.26487 | 1.78685 | 2.093 | 69.17 | -0.1942 | 0.0144 | 0.2086 | 800.2323 | 0.142006 | -363.788043 | -363.780852 | -363.779908 | -363.818842 | 28.569 | CN1C2C=CC1C2O | CN1C2C=CC1C2O | true | CC1C2CCC1C2C | C1=CC2CC1N2 | 111.144 | 30.4858 | -0.4003 | 2 | 1 |
65,032 | 2.32455 | 1.50677 | 1.31306 | 0.7055 | 81.14 | -0.2397 | 0.072 | 0.3117 | 1,123.9233 | 0.193513 | -404.313813 | -404.304488 | -404.303544 | -404.347355 | 36.62 | CC1(CN1)C1(O)CCC1 | CC1(C2(O)CCC2)CN1 | false | CC1(C2(C)CC2)CCC1 | C1CC(C2CN2)C1 | 127.187 | 35.2085 | 0.2633 | 2 | 2 |
74,629 | 3.1251 | 1.68271 | 1.50848 | 1.2182 | 79.4 | -0.2177 | 0.0221 | 0.2399 | 965.9515 | 0.162025 | -385.901544 | -385.894631 | -385.893687 | -385.932466 | 28.921 | CC1=CC2C3CC1OC23 | CC1=CC2C3CC1OC23 | true | CC1CC2C3CC1CC23 | C1=CC2C3CC1OC23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
111,811 | 2.79717 | 1.33678 | 1.2797 | 2.8969 | 76.93 | -0.2337 | 0.0702 | 0.3039 | 1,112.0329 | 0.185455 | -424.229914 | -424.221941 | -424.220997 | -424.262436 | 31.572 | OCC1C2CCC1OC2 | OCC1C2CCC1OC2 | true | CCC1C2CCC1CC2 | C1CC2CC1CO2 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
308 | 9.32445 | 2.68104 | 2.36185 | 4.16 | 46.42 | -0.2737 | 0.0124 | 0.2861 | 549.3072 | 0.096346 | -306.403144 | -306.397481 | -306.396537 | -306.432231 | 20.176 | CC1CC(=O)O1 | CC1CC(=O)O1 | true | CC1CC(C)C1 | O=C1CCO1 | 86.09 | 20.171 | 0.3218 | 2 | 0 |
36,805 | 7.69621 | 0.48158 | 0.47279 | 4.3612 | 84.99 | -0.2464 | 0.0235 | 0.2699 | 2,279.3185 | 0.182513 | -383.257517 | -383.247502 | -383.246558 | -383.294034 | 35.365 | N#CCNCCC1CC1 | N#CCNCCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 124.187 | 35.8237 | 0.89968 | 2 | 1 |
25,862 | 2.98149 | 1.1371 | 0.82669 | 7.2821 | 76.38 | -0.2031 | -0.0337 | 0.1695 | 1,282.6184 | 0.100657 | -470.066525 | -470.057576 | -470.056632 | -470.100369 | 32.306 | NC(=[NH2+])C1=COC(=O)[N-]1 | NC(=[NH2+])c1coc(=O)[n-]1 | false | CC1CCC(C(C)C)C1 | O=c1[n-]cco1 | 127.103 | 28.5198 | -2.9386 | 2 | 2 |
122,743 | 6.93737 | 0.39276 | 0.38638 | 0.906 | 93.81 | -0.241 | 0.062 | 0.303 | 2,899.3517 | 0.202948 | -388.262624 | -388.25084 | -388.249896 | -388.302875 | 39.644 | CCC#CCCCOC | CCC#CCCCOC | true | CCCCCCCCC | 126.199 | 39.177 | 1.8264 | 1 | 0 | |
119,217 | 1.97793 | 1.25744 | 0.87742 | 1.4432 | 83.79 | -0.2372 | 0.04 | 0.2772 | 1,407.4552 | 0.167694 | -403.07612 | -403.065651 | -403.064707 | -403.111902 | 37.414 | COCC1(NC1C)C#C | C#CC1(COC)NC1C | false | CCCC1(CC)CC1C | C1CN1 | 125.171 | 36.0377 | -0.0035 | 2 | 1 |
56,137 | 3.1046 | 0.85509 | 0.79193 | 2.5013 | 80.37 | -0.2604 | 0.0336 | 0.294 | 1,571.662 | 0.19018 | -441.505412 | -441.494101 | -441.493156 | -441.54233 | 40.596 | CC(=N)OCC(C)(C)O | CC(=N)OCC(C)(C)O | true | CC(C)CCC(C)(C)C | 131.175 | 35.6505 | 0.77107 | 3 | 2 | |
68,339 | 2.87856 | 1.50245 | 1.17024 | 0.7507 | 90.82 | -0.2132 | -0.0224 | 0.1908 | 1,102.0713 | 0.158954 | -348.703793 | -348.695647 | -348.694703 | -348.735998 | 32.842 | CC12CC(C1)C=C2C#C | C#CC1=CC2CC1(C)C2 | false | CCC1CC2CC1(C)C2 | C1=CC2CC1C2 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
44,058 | 2.54496 | 1.80012 | 1.59197 | 4.2629 | 70.67 | -0.2595 | 0.0058 | 0.2653 | 928.6777 | 0.136661 | -421.796788 | -421.789607 | -421.788663 | -421.828296 | 28.398 | O=C1OC23CCC12CC3 | O=C1OC23CCC12CC3 | true | CC1CC23CCC12CC3 | O=C1OC23CCC12CC3 | 124.139 | 29.724 | 0.856 | 2 | 0 |
102,235 | 2.38843 | 1.01169 | 0.86451 | 2.7335 | 75.93 | -0.2475 | 0.024 | 0.2715 | 1,415.9016 | 0.14473 | -439.080241 | -439.069752 | -439.068808 | -439.117265 | 36.614 | CC(=O)NC(CO)C#C | C#CC(CO)NC(C)=O | false | CCC(CC)CC(C)C | 127.143 | 33.5235 | -0.8834 | 2 | 2 | |
47,017 | 3.62438 | 1.31979 | 1.01491 | 2.1402 | 76.48 | -0.2423 | -0.0546 | 0.1876 | 1,127.7829 | 0.137361 | -421.834263 | -421.826981 | -421.826037 | -421.866098 | 28.346 | O=C1CCC2OCC2=C1 | O=C1C=C2COC2CC1 | false | CC1CCC2CCC2C1 | O=C1C=C2COC2CC1 | 124.139 | 32.064 | 0.6745 | 2 | 0 |
125,189 | 3.3894 | 1.64156 | 1.11363 | 5.8346 | 72.74 | -0.2117 | -0.0431 | 0.1687 | 1,010.437 | 0.101942 | -432.854687 | -432.847342 | -432.846398 | -432.88697 | 27.391 | CC1=C2N=NOC2=CN1 | Cc1[nH]cc2onnc12 | false | CC1CCC2CCCC12 | c1[nH]cc2onnc12 | 123.115 | 30.8917 | 0.85932 | 3 | 1 |
14,494 | 3.63349 | 2.07152 | 1.55137 | 5.1126 | 65.52 | -0.2638 | 0.0206 | 0.2843 | 820.8687 | 0.118354 | -362.601653 | -362.594594 | -362.59365 | -362.632668 | 26.844 | CC1(C#N)C2CC1O2 | CC1(C#N)C2CC1O2 | true | CCC1(C)C2CC1C2 | C1C2CC1O2 | 109.128 | 26.998 | 0.68738 | 2 | 0 |
131,083 | 4.97545 | 0.88173 | 0.79441 | 1.7844 | 63.89 | -0.2732 | -0.0158 | 0.2574 | 1,352.6463 | 0.102507 | -470.043713 | -470.035875 | -470.034931 | -470.07825 | 26.659 | O=COCC1=NC=NN1 | O=COCc1ncn[nH]1 | false | CCCCC1CCCC1 | c1nc[nH]n1 | 127.103 | 27.2357 | -0.5223 | 4 | 1 |
28,153 | 4.96867 | 1.20625 | 0.98239 | 0.7522 | 82.24 | -0.1903 | -0.0014 | 0.1889 | 1,181.5273 | 0.13741 | -384.727828 | -384.720427 | -384.719482 | -384.759498 | 28.933 | CC1=CC2=C(C1)OC=C2 | CC1=Cc2ccoc2C1 | false | CC1CC2CCCC2C1 | C1=Cc2ccoc2C1 | 120.151 | 36.063 | 2.239 | 1 | 0 |
70,343 | 2.67775 | 1.78432 | 1.49128 | 1.6792 | 80.71 | -0.2361 | 0.0882 | 0.3242 | 994.8485 | 0.184879 | -387.077591 | -387.070137 | -387.069193 | -387.108838 | 31.235 | CC12CC1CC1CC2O1 | CC12CC1CC1CC2O1 | true | CC12CC1CC1CC2C1 | C1C2CC(O2)C2CC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
17,585 | 2.77093 | 2.43981 | 1.87003 | 2.9372 | 63.84 | -0.244 | 0.0659 | 0.3099 | 785.0667 | 0.129111 | -383.676096 | -383.668732 | -383.667788 | -383.707193 | 28.453 | CC12CC1(O)C1OC21 | CC12CC1(O)C1OC12 | false | CC12CC1(C)C1CC12 | C1C2C1C1OC21 | 112.128 | 26.3348 | -0.0915 | 2 | 1 |
117,185 | 2.65559 | 0.8994 | 0.70244 | 3.5521 | 77.29 | -0.2422 | -0.0128 | 0.2293 | 1,658.7584 | 0.177713 | -461.351941 | -461.340656 | -461.339711 | -461.389789 | 38.317 | COCC(=O)C(C)OC | COCC(=O)C(C)OC | true | CCCC(C)C(C)CC | 132.159 | 33.354 | 0.2368 | 3 | 0 | |
116,905 | 4.28015 | 0.56632 | 0.5475 | 0.1523 | 97.87 | -0.2242 | 0.0602 | 0.2843 | 2,184.7989 | 0.203713 | -351.131473 | -351.120548 | -351.119604 | -351.170192 | 39.248 | CCCC#CC1(C)CC1 | CCCC#CC1(C)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 122.211 | 40.025 | 2.59 | 0 | 0 |
26,525 | 2.30452 | 1.81406 | 1.02802 | 3.9845 | 78.51 | -0.2322 | -0.0304 | 0.2018 | 1,126.6588 | 0.13548 | -421.889935 | -421.881203 | -421.880258 | -421.924023 | 31.492 | CC1=C(C)C(=O)C=CO1 | Cc1occc(=O)c1C | false | CC1CCCC(C)C1C | O=c1ccocc1 | 124.139 | 34.452 | 1.25664 | 2 | 0 |
28,435 | 3.08784 | 1.31167 | 0.92676 | 1.1855 | 85.16 | -0.1906 | 0.0177 | 0.2083 | 1,241.4618 | 0.148678 | -402.02561 | -402.016993 | -402.016049 | -402.058202 | 33.782 | CC1=CC=C(N)C=C1O | Cc1ccc(N)cc1O | false | CC1CCC(C)C(C)C1 | c1ccccc1 | 123.155 | 37.2562 | 1.28282 | 2 | 2 |
89,823 | 3.09079 | 1.25378 | 0.99341 | 3.6029 | 80.5 | -0.2315 | 0.0353 | 0.2668 | 1,242.1228 | 0.171578 | -403.190645 | -403.181986 | -403.181042 | -403.223914 | 33.543 | CC1CC2(CC2)NC1=O | CC1CC2(CC2)NC1=O | true | CC1CC2(CC2)CC1C | O=C1CCC2(CC2)N1 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
84,054 | 3.41245 | 1.29336 | 1.0507 | 5.3348 | 76.09 | -0.2676 | -0.0645 | 0.2032 | 1,131.7602 | 0.125451 | -396.923418 | -396.915669 | -396.914724 | -396.955719 | 29.095 | CC1N=C(C#N)N2CC12 | CC1N=C(C#N)N2CC12 | true | CCC1CC(C)C2CC12 | C1=NCC2CN12 | 121.143 | 33.004 | -0.00522 | 3 | 0 |
131,947 | 2.80192 | 1.60291 | 1.02604 | 2.1401 | 64.6 | -0.2912 | -0.0891 | 0.2021 | 1,053.3433 | 0.088281 | -489.801414 | -489.793703 | -489.792759 | -489.834711 | 26.787 | CC1=C(C=NO1)N(=O)=O | Cc1oncc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1cnoc1 | 128.087 | 27.8944 | 0.89122 | 4 | 0 |
14,891 | 5.0134 | 1.53701 | 1.22608 | 5.8359 | 65.03 | -0.2766 | -0.0459 | 0.2307 | 936.8492 | 0.109276 | -378.74397 | -378.737127 | -378.736182 | -378.775207 | 24.931 | N#CC1=NCCCO1 | N#CC1=NCCCO1 | true | CCC1CCCCC1 | C1=NCCCO1 | 110.116 | 28.484 | 0.32878 | 3 | 0 |
67,863 | 2.52262 | 1.69936 | 1.42038 | 4.1157 | 72.93 | -0.2508 | -0.0075 | 0.2433 | 985.3848 | 0.136657 | -421.8733 | -421.865645 | -421.8647 | -421.905297 | 29.366 | CC12C=CCC1OC2=O | CC12C=CCC1OC2=O | true | CC1CC2CCCC12C | O=C1OC2CC=CC12 | 124.139 | 31.744 | 0.878 | 2 | 0 |
96,393 | 2.01622 | 1.62552 | 1.16976 | 1.0367 | 83.32 | -0.2411 | 0.0484 | 0.2895 | 1,161.2302 | 0.182974 | -387.070957 | -387.062031 | -387.061087 | -387.104066 | 34.854 | CC1COCCC1C#C | C#CC1CCOCC1C | false | CCC1CCCCC1C | C1CCOCC1 | 124.183 | 36.923 | 1.2922 | 1 | 0 |
105,441 | 2.42169 | 1.48034 | 1.1783 | 2.2654 | 74.63 | -0.2277 | 0.0224 | 0.25 | 1,088.9029 | 0.1361 | -417.974686 | -417.966104 | -417.96516 | -418.007843 | 32.463 | OCC1(CN=CN1)C#C | C#CC1(CO)CN=CN1 | false | CCC1(CC)CCCC1 | C1=NCCN1 | 124.143 | 35.1445 | -1.0178 | 3 | 2 |
50,806 | 4.56839 | 0.8794 | 0.73744 | 1.4843 | 71.9 | -0.2651 | -0.1322 | 0.1329 | 1,407.0501 | 0.089023 | -448.947963 | -448.939214 | -448.93827 | -448.982281 | 29.963 | N=CNC(=N)C(=O)C#N | N#CC(=O)C(=N)NC=N | false | CCCC(C)C(C)CC | 124.103 | 30.2661 | -0.74698 | 4 | 3 | |
21,167 | 3.35857 | 1.88672 | 1.29028 | 3.5378 | 60.44 | -0.2087 | 0.0049 | 0.2136 | 910.1918 | 0.108635 | -412.022649 | -412.014984 | -412.01404 | -412.055506 | 27.141 | CNC1=C(O)N=NN1 | CNc1[nH]nnc1O | false | CCC1CCCC1C | c1c[nH]nn1 | 114.108 | 27.5942 | -0.448 | 4 | 3 |
41,755 | 2.22315 | 2.09407 | 1.79843 | 1.597 | 79.18 | -0.2293 | 0.0012 | 0.2305 | 908.9203 | 0.162797 | -385.894187 | -385.887248 | -385.886304 | -385.925198 | 28.715 | C1OC2C=CC1CC=C2 | C1=CC2C=CC(C1)CO2 | false | C1CC2CCC(C1)CC2 | C1=CC2C=CC(C1)CO2 | 122.167 | 36.127 | 1.5175 | 1 | 0 |
99,533 | 2.23797 | 1.21477 | 0.83072 | 2.9857 | 78.11 | -0.2757 | 0.0212 | 0.2969 | 1,356.2051 | 0.145127 | -401.924789 | -401.914606 | -401.913662 | -401.960207 | 36.44 | CC(C#N)C(CO)C#C | C#CC(CO)C(C)C#N | false | CCC(C)C(CC)CC | 123.155 | 34.1858 | 0.38778 | 2 | 1 | |
77,416 | 1.79518 | 1.67532 | 1.57761 | 1.5476 | 86.67 | -0.2101 | 0.0745 | 0.2845 | 1,112.2255 | 0.192625 | -367.131243 | -367.121806 | -367.120862 | -367.164632 | 36.468 | CC1C2(C)C3CN3C12C | CC1C2(C)C3CN3C12C | true | CC1C2(C)C3CC3C12C | C1C2C1N1CC21 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
118,102 | 2.96652 | 0.87448 | 0.81971 | 0.3991 | 82.75 | -0.2478 | 0.0723 | 0.3201 | 1,556.9038 | 0.202783 | -425.402162 | -425.391336 | -425.390392 | -425.438188 | 39.573 | COCC(C)C1(O)CC1 | COCC(C)C1(O)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
96,732 | 2.30459 | 1.46228 | 1.01122 | 1.3946 | 77.45 | -0.233 | -0.008 | 0.2249 | 1,201.14 | 0.147033 | -435.257112 | -435.247743 | -435.246799 | -435.291987 | 33.025 | CN=C(NC=O)N1CC1 | CN=C(NC=O)N1CC1 | true | CCCC(CC)C1CC1 | C1CN1 | 127.147 | 34.1317 | -0.9662 | 2 | 1 |
31,349 | 3.59738 | 1.14533 | 0.92365 | 5.6736 | 74.08 | -0.248 | -0.0413 | 0.2068 | 1,247.0743 | 0.124891 | -437.943718 | -437.935641 | -437.934697 | -437.977089 | 29.318 | CCC1=CC(=O)N=CO1 | CCc1cc(=O)nco1 | false | CCC1CCCC(C)C1 | O=c1ccocn1 | 125.127 | 32.151 | 0.5972 | 3 | 0 |
71,369 | 2.99302 | 2.02458 | 1.60593 | 2.554 | 70.51 | -0.2383 | 0.066 | 0.3044 | 862.171 | 0.139028 | -417.907946 | -417.901741 | -417.900797 | -417.938074 | 26.887 | OC12CN3C1C1NC1C23 | OC12CN3C1C1NC1C32 | false | CC12CC3C1C1CC1C32 | C1C2C3C4NC4C2N13 | 124.143 | 29.9435 | -1.8621 | 3 | 2 |
15,347 | 6.15152 | 0.91835 | 0.88702 | 2.0208 | 74.73 | -0.2585 | 0.0515 | 0.31 | 1,344.3132 | 0.151094 | -347.753903 | -347.744817 | -347.743873 | -347.78837 | 32.443 | CCC1OC1CC#C | C#CCC1OC1CC | false | CCCC1CC1CC | C1CO1 | 110.156 | 32.402 | 1.1871 | 1 | 0 |
59,595 | 2.37458 | 1.39771 | 1.15101 | 1.6813 | 81.31 | -0.2422 | 0.0236 | 0.2658 | 1,204.6902 | 0.194168 | -404.374583 | -404.365036 | -404.364091 | -404.408745 | 35.862 | CC(C)C1OC=NC1C | CC(C)C1OC=NC1C | true | CC(C)C1CCCC1C | C1=NCCO1 | 127.187 | 37.665 | 1.458 | 2 | 0 |
26,291 | 3.7071 | 1.26477 | 0.95463 | 3.9678 | 84.04 | -0.2165 | -0.0148 | 0.2017 | 1,216.3921 | 0.149744 | -398.185207 | -398.176539 | -398.175595 | -398.219466 | 30.777 | CN(C)C1=NC=NC=C1 | CN(C)c1ccncn1 | false | CC(C)C1CCCCC1 | c1cncnc1 | 123.159 | 36.359 | 0.5426 | 3 | 0 |
66,214 | 3.50906 | 1.26544 | 1.14959 | 2.4723 | 66.84 | -0.2535 | -0.0554 | 0.1982 | 1,067.5464 | 0.124118 | -475.03451 | -475.026427 | -475.025483 | -475.067336 | 29.9 | OC1(COC=NC1)C=O | O=CC1(O)CN=COC1 | false | CCC1(C)CCCCC1 | C1=NCCCO1 | 129.115 | 30.3248 | -1.0251 | 4 | 1 |
100,943 | 2.41954 | 0.95612 | 0.80559 | 2.2586 | 85.84 | -0.2466 | 0.0742 | 0.3208 | 1,604.8024 | 0.226025 | -426.626592 | -426.614791 | -426.613847 | -426.663942 | 42.129 | CCC(O)C(CC)OC | CCC(O)C(CC)OC | true | CCC(C)C(CC)CC | 132.203 | 37.3858 | 1.1823 | 2 | 1 | |
19,283 | 3.24024 | 1.75422 | 1.38443 | 1.3861 | 70.86 | -0.2253 | 0.0789 | 0.3042 | 953.3225 | 0.165757 | -365.00949 | -365.001308 | -365.000364 | -365.041814 | 30.956 | CC1C2NC2C1CO | CC1C(CO)C2NC12 | false | CCC1C(C)C2CC12 | C1CC2NC12 | 113.16 | 30.4515 | -0.415 | 2 | 2 |
43,353 | 3.17291 | 1.6114 | 1.11448 | 4.9268 | 80.43 | -0.2062 | -0.0473 | 0.1589 | 1,036.6354 | 0.127549 | -400.777059 | -400.770193 | -400.769248 | -400.8083 | 27.142 | O=C1C=CC2CNC=C12 | O=C1C=CC2CNC=C12 | true | CC1CCC2CCCC12 | O=C1C=CC2CNC=C12 | 121.139 | 33.7227 | 0.2286 | 2 | 1 |
2,800 | 4.25754 | 1.91117 | 1.47764 | 1.7896 | 67.17 | -0.2393 | 0.0836 | 0.3229 | 891.4108 | 0.171016 | -310.909123 | -310.90103 | -310.900085 | -310.941859 | 29.013 | CCC1COC1C | CCC1COC1C | true | CCC1CCC1C | C1COC1 | 100.161 | 29.195 | 1.4313 | 1 | 0 |
18,746 | 3.99417 | 1.85619 | 1.42543 | 4.624 | 61.67 | -0.2291 | 0.0023 | 0.2314 | 866.8024 | 0.11902 | -399.781983 | -399.775056 | -399.774112 | -399.813214 | 25.592 | CN1CC2OC(=O)C12 | CN1CC2OC(=O)C21 | false | CC1CC2CC(C)C12 | O=C1OC2CNC12 | 113.116 | 26.298 | -0.7742 | 3 | 0 |
31,998 | 3.66215 | 1.26078 | 0.96137 | 1.938 | 85.69 | -0.1642 | 0.0532 | 0.2174 | 1,240.4036 | 0.161484 | -382.060837 | -382.052509 | -382.051565 | -382.094033 | 31.341 | CNC1=CC=C2CCN12 | CNc1ccc2n1CC2 | false | CCC1CCC2CCC12 | c1cc2n(c1)CC2 | 122.171 | 37.6827 | 1.0859 | 2 | 1 |
72,438 | 2.33645 | 2.20359 | 1.5289 | 2.8197 | 76.99 | -0.2302 | 0.0765 | 0.3066 | 949.2904 | 0.17369 | -403.136563 | -403.129397 | -403.128453 | -403.167561 | 30.208 | CC12CCC(O1)C1NC21 | CC12CCC(O1)C1NC12 | false | CC12CCC(C1)C1CC12 | C1CC2OC1C1NC21 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
120,211 | 4.60929 | 0.94325 | 0.92532 | 1.8615 | 81.04 | -0.2146 | 0.0066 | 0.2212 | 1,368.2269 | 0.171612 | -403.086821 | -403.078522 | -403.077577 | -403.120392 | 31.764 | CCOC1C2NC1C=C2 | CCOC1C2C=CC1N2 | false | CCCC1C2CCC1C2 | C1=CC2CC1N2 | 125.171 | 35.2657 | 0.3017 | 2 | 1 |
126,236 | 1.99868 | 1.65551 | 0.96269 | 4.9844 | 80.09 | -0.2346 | -0.0093 | 0.2253 | 1,202.4784 | 0.124348 | -396.9076 | -396.899016 | -396.898072 | -396.941731 | 31.183 | CCC1=C(N=NN1)C#C | C#Cc1nn[nH]c1CC | false | CCC1CCCC1CC | c1c[nH]nn1 | 121.143 | 33.6957 | 0.3484 | 2 | 1 |
126,648 | 6.4902 | 0.69467 | 0.63759 | 5.6088 | 78.13 | -0.2187 | -0.0095 | 0.2092 | 1,730.3562 | 0.146562 | -435.24945 | -435.240067 | -435.239123 | -435.285064 | 32.962 | CCCNC1=CN=NO1 | CCCNc1cnno1 | false | CCCCC1CCCC1 | c1conn1 | 127.147 | 33.0787 | 0.8915 | 4 | 1 |
97,332 | 4.35746 | 0.77374 | 0.66527 | 1.8749 | 80.37 | -0.2491 | 0.0098 | 0.2588 | 1,710.6245 | 0.156712 | -456.382784 | -456.372041 | -456.371097 | -456.419522 | 35.99 | CN=COC(=O)N(C)C | CN=COC(=O)N(C)C | true | CCCCC(C)C(C)C | 130.147 | 34.584 | 0.3427 | 3 | 0 | |
86,678 | 2.43994 | 1.37544 | 1.0445 | 3.1086 | 73.11 | -0.2418 | -0.0304 | 0.2114 | 1,181.8051 | 0.145426 | -439.045887 | -439.036893 | -439.035949 | -439.080386 | 32.578 | CC1NC(C=O)C11CO1 | CC1NC(C=O)C12CO2 | false | CCC1CC(C)C12CC2 | C1NCC12CO2 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
58,200 | 2.68007 | 1.00592 | 0.87622 | 5.5285 | 79.08 | -0.2564 | 0.0212 | 0.2776 | 1,416.9864 | 0.180489 | -420.412077 | -420.401038 | -420.400094 | -420.448322 | 39.801 | CC(C)C(O)C(N)C#N | CC(C)C(O)C(N)C#N | true | CCC(C)C(C)C(C)C | 128.175 | 34.4332 | -0.14582 | 3 | 2 | |
26,201 | 3.90153 | 1.04755 | 0.85104 | 1.1972 | 85.3 | -0.1739 | 0.0435 | 0.2174 | 1,403.4879 | 0.17011 | -403.173506 | -403.163877 | -403.162933 | -403.208023 | 35.098 | CN(C)C1=CC(C)=CO1 | Cc1coc(N(C)C)c1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 125.171 | 37.772 | 1.65402 | 2 | 0 |
44,996 | 3.77533 | 1.27368 | 1.07977 | 4.4736 | 68.76 | -0.2513 | 0.0167 | 0.2679 | 1,075.1992 | 0.100433 | -436.678372 | -436.670808 | -436.669864 | -436.710416 | 29.077 | O=C1NC2(CC2O1)C#C | C#CC12CC1OC(=O)N2 | false | CCC12CC(C)CC1C2 | O=C1NC2CC2O1 | 123.111 | 29.5857 | -0.1295 | 2 | 1 |
118,823 | 2.23442 | 1.06257 | 0.83626 | 4.2609 | 81.61 | -0.2394 | -0.0123 | 0.2271 | 1,471.7879 | 0.178907 | -424.223683 | -424.213285 | -424.21234 | -424.259721 | 37.247 | CCOC1(C)CC1C=O | CCOC1(C)CC1C=O | true | CCCC1(C)CC1CC | C1CC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
20,893 | 5.59032 | 1.31015 | 1.15318 | 4.1532 | 68.15 | -0.2068 | 0.0087 | 0.2155 | 1,051.4418 | 0.132117 | -376.104778 | -376.096919 | -376.095974 | -376.13749 | 28.454 | CCN1C=C(N)N=N1 | CCn1cc(N)nn1 | false | CCC1CCC(C)C1 | c1c[nH]nn1 | 112.136 | 30.1084 | -0.1198 | 4 | 1 |
37,444 | 2.47439 | 1.93563 | 1.91706 | 1.8033 | 76.27 | -0.227 | 0.0814 | 0.3084 | 893.7106 | 0.175769 | -403.127086 | -403.120543 | -403.119599 | -403.157487 | 28.228 | C1C2C3CCC(CO3)N12 | C1CC2COC1C1CN21 | false | C1CC2CCC1C1CC21 | C1CC2COC1C1CN21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
26,761 | 3.52625 | 1.11112 | 0.85385 | 1.4635 | 90.48 | -0.2035 | -0.0138 | 0.1897 | 1,337.0209 | 0.133832 | -384.706509 | -384.697258 | -384.696313 | -384.740699 | 33.553 | CC1=C(C)C=C(O1)C#C | C#Cc1cc(C)c(C)o1 | false | CCC1CC(C)C(C)C1 | c1ccoc1 | 120.151 | 36.117 | 1.87774 | 1 | 0 |
79,011 | 3.66547 | 1.70407 | 1.55196 | 1.7416 | 80.13 | -0.2345 | 0.0937 | 0.3282 | 937.6879 | 0.17499 | -365.988711 | -365.982242 | -365.981298 | -366.019122 | 27.898 | CC1C2C3C4C1C2CN34 | CC1C2C3CN4C2C4C13 | false | CC1C2C3CC4C2C4C13 | C1C2C3CN4C2C4C13 | 121.183 | 33.916 | 0.5647 | 1 | 0 |
20,017 | 4.28759 | 1.21415 | 1.09125 | 1.2152 | 79.23 | -0.2085 | 0.0912 | 0.2997 | 1,187.8828 | 0.18827 | -329.079133 | -329.070408 | -329.069464 | -329.112867 | 32.617 | CCC1CN1C1CC1 | CCC1CN1C1CC1 | true | CCC1CC1C1CC1 | C1CC1N1CC1 | 111.188 | 33.807 | 1.243 | 1 | 0 |
88,058 | 2.23332 | 1.34682 | 1.03079 | 2.0554 | 80.88 | -0.2417 | -0.0284 | 0.2134 | 1,243.5498 | 0.169576 | -403.125568 | -403.116289 | -403.115345 | -403.160503 | 33.955 | CC1NC11CCC1C=O | CC1NC12CCC2C=O | false | CCC1CCC12CC2C | C1CC2(C1)CN2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
77,630 | 2.10719 | 1.40685 | 1.28345 | 1.3908 | 84.76 | -0.2115 | 0.041 | 0.2524 | 1,144.5796 | 0.156683 | -385.831416 | -385.821964 | -385.821019 | -385.865042 | 35.999 | CC1C2(O)CCC12C#C | C#CC12CCC1(O)C2C | false | CCC12CCC1(C)C2C | C1CC2CC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
85,482 | 2.44506 | 1.48773 | 1.10765 | 4.6894 | 70.43 | -0.2691 | 0.0152 | 0.2843 | 1,107.0997 | 0.124118 | -437.905321 | -437.896932 | -437.895987 | -437.938476 | 31.259 | CC1OC(=O)NC1C#C | C#CC1NC(=O)OC1C | false | CCC1CC(C)CC1C | O=C1NCCO1 | 125.127 | 31.6997 | 0.1165 | 2 | 1 |
112,779 | 2.3574 | 1.34831 | 0.9768 | 1.1588 | 85.19 | -0.2399 | 0.0489 | 0.2888 | 1,290.8814 | 0.180042 | -387.040578 | -387.030555 | -387.029611 | -387.07546 | 36.994 | COC1CC(C)C1C#C | C#CC1C(C)CC1OC | false | CCC1CC(C)C1CC | C1CCC1 | 124.183 | 36.901 | 1.2906 | 1 | 0 |
27,847 | 2.00786 | 1.86744 | 0.97081 | 8.3063 | 72.79 | -0.2161 | 0.0006 | 0.2166 | 1,135.9123 | 0.115514 | -450.195473 | -450.187538 | -450.186594 | -450.227642 | 30.854 | NC1=CC([O-])=NC(=[NH2+])N1 | Nc1cc([O-])nc(=[NH2+])[nH]1 | false | CC1CC(C)CC(C)C1 | [NH2+]=c1nccc[nH]1 | 126.119 | 27.5065 | -3.2747 | 3 | 3 |
111,896 | 2.85603 | 1.25427 | 0.97669 | 1.0674 | 85.66 | -0.2229 | 0.0179 | 0.2408 | 1,292.6356 | 0.182196 | -387.08077 | -387.07174 | -387.070796 | -387.114562 | 34.134 | COC1C=C(C)C2CC12 | COC1C=C(C)C2CC12 | true | CCC1CC(C)C2CC12 | C1=CC2CC2C1 | 124.183 | 36.151 | 1.5974 | 1 | 0 |
75,460 | 2.23499 | 1.53938 | 1.21358 | 2.308 | 78.1 | -0.2418 | -0.0384 | 0.2034 | 1,117.1049 | 0.157839 | -423.059316 | -423.050214 | -423.04927 | -423.093169 | 33.925 | CC1=CCCC1(O)C=O | CC1=CCCC1(O)C=O | true | CCC1(C)CCCC1C | C1=CCCC1 | 126.155 | 34.0048 | 0.6565 | 2 | 1 |
24,457 | 3.66011 | 1.63899 | 1.16829 | 2.7515 | 66.36 | -0.2013 | 0.0357 | 0.237 | 978.3345 | 0.116638 | -453.971279 | -453.964696 | -453.963752 | -454.002244 | 25.806 | C1OCC2=C(NC=N2)O1 | c1nc2c([nH]1)OCOC2 | false | C1CCC2CCCC2C1 | c1nc2c([nH]1)OCOC2 | 126.115 | 28.8717 | 0.2762 | 3 | 1 |
37,180 | 3.85321 | 1.66953 | 1.52331 | 1.5233 | 74.14 | -0.2187 | 0.069 | 0.2877 | 908.8018 | 0.14995 | -401.83421 | -401.82808 | -401.827135 | -401.86421 | 27.022 | C1CC23CC(C4OC24)N13 | C1CC23CC(C4OC42)N13 | false | C1CC23CC(C4CC42)C13 | C1CC23CC(C4OC42)N13 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
70,434 | 2.86009 | 1.44442 | 1.25567 | 2.18 | 74.69 | -0.2402 | 0.0605 | 0.3007 | 1,067.1886 | 0.159076 | -422.965458 | -422.957355 | -422.956411 | -422.998196 | 31.473 | OC12CC1CC21COC1 | OC12CC1CC21COC1 | true | CC12CC1CC21CCC1 | C1C2CC3(COC3)C12 | 126.155 | 30.9258 | 0.1577 | 2 | 1 |
120,942 | 2.85228 | 1.07244 | 0.91654 | 1.3388 | 79.33 | -0.2307 | 0.0703 | 0.301 | 1,379.6838 | 0.180498 | -424.172426 | -424.162807 | -424.161863 | -424.207401 | 35.055 | COCC1OC2CC12C | COCC1OC2CC12C | true | CCCC1CC2CC12C | C1OC2CC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
4,406 | 3.7962 | 1.99676 | 1.31037 | 5.7156 | 66.55 | -0.2095 | -0.0439 | 0.1656 | 856.254 | 0.098145 | -394.838866 | -394.832277 | -394.831333 | -394.869409 | 25.365 | NC1=CN=CC(=O)N1 | Nc1cncc(=O)[nH]1 | false | CC1CCCC(C)C1 | O=c1cncc[nH]1 | 111.104 | 29.2701 | -0.6479 | 3 | 2 |
9,800 | 2.66309 | 1.60478 | 1.35527 | 2.6823 | 75.1 | -0.2401 | -0.0199 | 0.2202 | 1,036.3628 | 0.174541 | -349.007313 | -348.998011 | -348.997066 | -349.041592 | 33.881 | CC(C=O)C1(C)CC1 | CC(C=O)C1(C)CC1 | true | CCC(C)C1(C)CC1 | C1CC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
81,434 | 3.34258 | 1.42174 | 1.32613 | 1.4872 | 78.12 | -0.2282 | 0.08 | 0.3082 | 1,070.257 | 0.17164 | -403.087918 | -403.080054 | -403.07911 | -403.119655 | 31.951 | CC1C2OC1C1(C)NC21 | CC1C2OC1C1(C)NC21 | true | CC1C2CC1C1(C)CC21 | C1C2OC1C1NC21 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
29,392 | 5.00272 | 0.91954 | 0.85763 | 3.4685 | 64.8 | -0.2344 | -0.02 | 0.2144 | 1,280.4481 | 0.089794 | -452.787928 | -452.780149 | -452.779205 | -452.82144 | 27.767 | OC1=COC(CC#N)=N1 | N#CCc1nc(O)co1 | false | CCCC1CCC(C)C1 | c1cocn1 | 124.099 | 27.4848 | 0.44628 | 4 | 1 |
37,482 | 2.8998 | 1.79138 | 1.46291 | 1.651 | 70.73 | -0.2253 | 0.0734 | 0.2987 | 939.4152 | 0.150286 | -439.020485 | -439.013556 | -439.012611 | -439.051775 | 27.851 | C1COC2C3NC3C2O1 | C1COC2C3NC3C2O1 | true | C1CCC2C(C1)C1CC21 | C1COC2C3NC3C2O1 | 127.143 | 30.1917 | -0.8756 | 3 | 1 |
52,998 | 3.15152 | 0.94672 | 0.83622 | 1.822 | 91.66 | -0.2117 | 0.0392 | 0.2508 | 1,490.4427 | 0.169961 | -365.954118 | -365.944495 | -365.943551 | -365.990051 | 35.02 | CC#CC12NC1CC2C | CC#CC12NC1CC2C | true | CCCC12CC1CC2C | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
5,834 | 2.98128 | 1.5376 | 1.3406 | 2.2296 | 71.34 | -0.2704 | -0.0383 | 0.2321 | 1,028.8909 | 0.17337 | -386.159671 | -386.150013 | -386.149069 | -386.193412 | 35.788 | CC(C)(C)C(O)C=O | CC(C)(C)C(O)C=O | true | CCC(C)C(C)(C)C | 116.16 | 31.5258 | 0.5923 | 2 | 1 | |
68,690 | 2.67283 | 1.86477 | 1.55557 | 0.8029 | 75 | -0.2284 | 0.0097 | 0.2381 | 946.0086 | 0.160637 | -423.028248 | -423.020867 | -423.019923 | -423.059444 | 30.302 | CC12COCC(O1)C=C2 | CC12C=CC(COC1)O2 | false | CC12CCCC(CC1)C2 | C1=CC2COCC1O2 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
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