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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
25,901 | 2.63847 | 1.50059 | 0.97526 | 2.6974 | 72.18 | -0.232 | -0.0187 | 0.2132 | 1,153.6804 | 0.124899 | -437.954562 | -437.946099 | -437.945154 | -437.987995 | 31.237 | CC1=COC=C1C(N)=O | Cc1cocc1C(N)=O | false | CC(C)C1CCCC1C | c1ccoc1 | 125.127 | 31.9629 | 0.68692 | 2 | 1 |
23,437 | 3.38403 | 1.23736 | 1.07609 | 0.7497 | 80.59 | -0.241 | 0.0073 | 0.2483 | 1,153.7641 | 0.148582 | -401.908839 | -401.901095 | -401.900151 | -401.941327 | 30.285 | ON=C1CC2C=CCC12 | ON=C1CC2C=CCC12 | true | CCC1CC2CCCC12 | N=C1CC2C=CCC12 | 123.155 | 34.5755 | 1.4126 | 2 | 1 |
48,435 | 2.81953 | 0.95253 | 0.78315 | 5.6157 | 77.77 | -0.2667 | -0.034 | 0.2328 | 1,442.5369 | 0.146377 | -401.969669 | -401.960439 | -401.959495 | -402.004365 | 33.153 | O=CC1(CCC#N)CC1 | N#CCCC1(C=O)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 123.155 | 32.578 | 1.26928 | 2 | 0 |
34,764 | 2.11839 | 1.79394 | 1.19389 | 1.2059 | 83.05 | -0.2399 | 0.0399 | 0.2798 | 1,068.596 | 0.134406 | -347.451707 | -347.443347 | -347.442403 | -347.484453 | 32.565 | C#CC1C2CC(C#C)C12 | C#CC1CC2C(C#C)C12 | false | CCC1CC2C(CC)C12 | C1CC2CC12 | 116.163 | 36.243 | 1.1349 | 0 | 0 |
57,793 | 4.56677 | 0.61575 | 0.56623 | 1.8746 | 90.23 | -0.2447 | 0.0362 | 0.2809 | 2,005.146 | 0.181372 | -387.053089 | -387.042915 | -387.041971 | -387.090908 | 36.552 | CC(O)C#CC1CCC1 | CC(O)C#CC1CCC1 | true | CC(C)CCC1CCC1 | C1CCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
3,357 | 4.38181 | 2.97524 | 2.27355 | 1.4217 | 62.57 | -0.241 | 0.0792 | 0.3202 | 648.3037 | 0.151034 | -309.71603 | -309.710056 | -309.709112 | -309.74596 | 23.288 | C1CC2OCCC12 | C1CC2CCC2O1 | false | C1CC2CCC2C1 | C1CC2CCC2O1 | 98.145 | 27.081 | 1.1853 | 1 | 0 |
30,550 | 6.6292 | 0.84076 | 0.75785 | 8.1052 | 68.11 | -0.2132 | -0.0225 | 0.1906 | 1,391.0347 | 0.089482 | -489.934535 | -489.926754 | -489.925809 | -489.96726 | 28.195 | NC=NC1=COC(=O)O1 | NC=Nc1coc(=O)o1 | false | CCCC1CCC(C)C1 | O=c1occo1 | 128.087 | 29.5834 | -0.1487 | 4 | 1 |
5,227 | 6.98484 | 1.13282 | 1.00116 | 1.5185 | 72.84 | -0.1784 | 0.0403 | 0.2187 | 1,175.7651 | 0.142994 | -363.886055 | -363.878117 | -363.877173 | -363.919358 | 28.884 | CCNC1=CC=CO1 | CCNc1ccco1 | false | CCCC1CCCC1 | c1ccoc1 | 111.144 | 32.8717 | 1.7114 | 2 | 1 |
65,917 | 3.08648 | 1.11612 | 1.10138 | 1.8783 | 84.4 | -0.242 | 0.0735 | 0.3155 | 1,261.912 | 0.20589 | -388.257907 | -388.248682 | -388.247738 | -388.292407 | 34.864 | CC1(CCC1)C1COC1 | CC1(C2COC2)CCC1 | false | CC1(C2CCC2)CCC1 | C1CC(C2COC2)C1 | 126.199 | 36.267 | 1.823 | 1 | 0 |
51,292 | 4.13994 | 1.16089 | 0.97566 | 4.407 | 72.55 | -0.2435 | -0.0163 | 0.2272 | 1,178.9988 | 0.12621 | -434.074632 | -434.06704 | -434.066095 | -434.107362 | 28.141 | O=CNC1=NCC2CN12 | O=CNC1=NCC2CN12 | true | CCCC1CCC2CC12 | C1=NCC2CN12 | 125.131 | 31.9957 | -1.2138 | 3 | 1 |
9,509 | 2.82971 | 1.7544 | 1.6151 | 2.5295 | 61.05 | -0.2579 | -0.0403 | 0.2176 | 890.5905 | 0.127346 | -420.861807 | -420.853205 | -420.85226 | -420.8955 | 30.228 | CC1OCC1(O)C=O | CC1OCC1(O)C=O | true | CCC1(C)CCC1C | C1COC1 | 116.116 | 26.4278 | -0.6649 | 3 | 1 |
126,046 | 3.77396 | 1.06586 | 1.05478 | 3.8379 | 70.95 | -0.2549 | -0.037 | 0.2179 | 1,186.974 | 0.124533 | -434.019976 | -434.012112 | -434.011168 | -434.05314 | 28.873 | CC1NC1C1=CON=N1 | CC1NC1c1conn1 | false | CC1CC1C1CCCC1 | c1onnc1C1CN1 | 125.131 | 29.6367 | 0.1024 | 4 | 1 |
53,503 | 4.00973 | 0.64071 | 0.61424 | 1.254 | 91.55 | -0.2392 | 0.0541 | 0.2933 | 1,961.4016 | 0.201872 | -388.275537 | -388.263532 | -388.262587 | -388.314498 | 41.761 | CC#CCC(O)C(C)C | CC#CCC(O)C(C)C | true | CCCCC(C)C(C)C | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
46,170 | 1.92269 | 1.65697 | 1.30578 | 4.1133 | 69.81 | -0.2914 | -0.0125 | 0.2788 | 1,027.6477 | 0.087764 | -415.565025 | -415.556764 | -415.555819 | -415.598177 | 29.664 | N=C1OCC1(C#C)C#N | C#CC1(C#N)COC1=N | false | CCC1(CC)CCC1C | N=C1CCO1 | 120.111 | 30.5577 | 0.13705 | 3 | 1 |
94,184 | 2.40584 | 1.33598 | 1.22616 | 4.0132 | 67.39 | -0.2434 | 0.0166 | 0.26 | 1,111.122 | 0.148002 | -476.245776 | -476.236987 | -476.236043 | -476.279408 | 33.33 | [NH3+]C1(CCC1O)C([O-])=O | [NH3+]C1(C(=O)[O-])CCC1O | false | CC(C)C1(C)CCC1C | C1CCC1 | 131.131 | 25.8669 | -3.1283 | 3 | 2 |
84,833 | 2.67412 | 1.534 | 1.11619 | 1.6962 | 83.99 | -0.2412 | 0.0269 | 0.268 | 1,168.0542 | 0.182537 | -387.103149 | -387.094462 | -387.093518 | -387.136022 | 34.055 | CC1C=CCC2(C)OC12 | CC1C=CCC2(C)OC12 | true | CC1CCCC2(C)CC12 | C1=CCC2OC2C1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
33,093 | 6.22595 | 0.77394 | 0.69603 | 1.6612 | 80.6 | -0.1726 | 0.0586 | 0.2312 | 1,625.7912 | 0.159498 | -419.230104 | -419.220508 | -419.219564 | -419.264774 | 35.08 | CCOC1=CNC(N)=C1 | CCOc1c[nH]c(N)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 126.159 | 36.3741 | 0.9956 | 2 | 2 |
43,881 | 4.48342 | 1.08981 | 1.03356 | 2.9567 | 72.18 | -0.2449 | -0.0241 | 0.2208 | 1,159.3617 | 0.134377 | -421.788988 | -421.78136 | -421.780416 | -421.821774 | 29.544 | O=C1CC2(CC3OC23)C1 | O=C1CC2(C1)CC1OC12 | false | CC1CC2(C1)CC1CC12 | O=C1CC2(C1)CC1OC12 | 124.139 | 29.952 | 0.5068 | 2 | 0 |
22,840 | 2.7422 | 1.29309 | 0.98521 | 0.76 | 83.79 | -0.2331 | 0.0101 | 0.2432 | 1,237.56 | 0.172337 | -403.123884 | -403.115356 | -403.114412 | -403.1571 | 33.17 | ON=C1CCCC=CC1 | ON=C1CC=CCCC1 | false | CCC1CCCCCC1 | N=C1CC=CCCC1 | 125.171 | 36.8295 | 1.9468 | 2 | 1 |
92,400 | 2.18052 | 1.65057 | 1.2658 | 2.8467 | 77.27 | -0.2366 | 0.0074 | 0.244 | 1,065.189 | 0.15002 | -398.099779 | -398.091674 | -398.09073 | -398.132356 | 31.383 | NC1CC2CNC12C#N | N#CC12NCC1CC2N | false | CCC12CCC1CC2C | C1CC2NCC12 | 123.159 | 32.4291 | -0.80082 | 3 | 2 |
121,310 | 3.32579 | 0.93518 | 0.7685 | 1.6706 | 78.95 | -0.2402 | -0.0251 | 0.2151 | 1,524.225 | 0.181921 | -424.254496 | -424.245046 | -424.244102 | -424.289478 | 34.349 | CCCC1COCC1=O | CCCC1COCC1=O | true | CCCC1CCCC1C | O=C1CCOC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
54,891 | 2.72148 | 1.65244 | 1.09872 | 1.8129 | 58.96 | -0.2654 | -0.0449 | 0.2205 | 1,011.5293 | 0.089952 | -489.954959 | -489.947476 | -489.946532 | -489.987671 | 27.323 | NC(=O)C1N=COC1=O | NC(=O)C1N=COC1=O | true | CC(C)C1CCCC1C | O=C1CN=CO1 | 128.087 | 27.5664 | -1.5746 | 4 | 1 |
22,355 | 2.48868 | 1.31025 | 0.96328 | 3.3173 | 68.81 | -0.2468 | -0.0291 | 0.2177 | 1,191.1896 | 0.122696 | -475.007898 | -474.999334 | -474.99839 | -475.041583 | 31.869 | ON=C1CC(=O)CC1O | O=C1CC(=NO)C(O)C1 | false | CCC1CC(C)CC1C | N=C1CCC(=O)C1 | 129.115 | 29.4693 | -0.4596 | 4 | 2 |
42,328 | 3.07113 | 0.89728 | 0.72787 | 2.7521 | 83.56 | -0.2661 | -0.0874 | 0.1786 | 1,467.303 | 0.086267 | -419.352049 | -419.343378 | -419.342434 | -419.386449 | 30.268 | O=C(C#CC#C)C1CO1 | C#CC#CC(=O)C1CO1 | false | CCCCC(C)C1CC1 | C1CO1 | 120.107 | 31.356 | -0.4091 | 2 | 0 |
41,806 | 2.29649 | 1.97274 | 1.5135 | 1.6075 | 81.84 | -0.2314 | 0.0146 | 0.246 | 988.022 | 0.186701 | -387.106064 | -387.098807 | -387.097863 | -387.137339 | 30.103 | C1OC2CC1CCC=C2 | C1=CC2CC(CC1)CO2 | false | C1CCC2CCC(C1)C2 | C1=CC2CC(CC1)CO2 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
105,092 | 2.34027 | 1.3023 | 1.10496 | 1.0922 | 86.27 | -0.2225 | 0.0814 | 0.3039 | 1,270.4689 | 0.20405 | -388.248335 | -388.238361 | -388.237416 | -388.283437 | 37.714 | COC1(CC1)C1CC1C | COC1(C2CC2C)CC1 | false | CCC1(C2CC2C)CC1 | C1CC1C1CC1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
81,215 | 3.00973 | 1.5969 | 1.44759 | 1.9766 | 80.3 | -0.2319 | 0.0046 | 0.2365 | 996.579 | 0.159644 | -385.799936 | -385.792657 | -385.791713 | -385.831116 | 30.16 | CC1C2OC11CC=CC21 | CC1C2OC13CC=CC23 | false | CC1C2CC13CCCC23 | C1=CC2C3CC2(C1)O3 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
69,393 | 3.31547 | 1.32698 | 1.04775 | 4.8878 | 70.05 | -0.2406 | -0.0219 | 0.2186 | 1,108.9319 | 0.111531 | -453.920939 | -453.912627 | -453.911683 | -453.954089 | 30.269 | OC12CC1N(C=N)C2=O | N=CN1C(=O)C2(O)CC12 | false | CCC1C(C)C2(C)CC12 | O=C1NC2CC12 | 126.115 | 28.9845 | -1.06093 | 3 | 2 |
90,006 | 2.80913 | 1.36275 | 1.09707 | 2.6124 | 83.15 | -0.235 | -0.0212 | 0.2138 | 1,193.6035 | 0.181844 | -387.097263 | -387.088337 | -387.087393 | -387.131515 | 33.957 | CC1CC2(CCC2=O)C1 | CC1CC2(CCC2=O)C1 | true | CC1CC2(CCC2C)C1 | O=C1CCC12CCC2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
67,137 | 2.12637 | 1.87758 | 1.49939 | 4.4023 | 76.28 | -0.2369 | 0.0058 | 0.2426 | 998.6814 | 0.146772 | -401.914953 | -401.906545 | -401.905601 | -401.94773 | 31.623 | CC12C3CN1C(=O)C23C | CC12C(=O)N3CC1C32C | false | CC1C2CC3C1(C)C23C | O=C1C2C3CN1C32 | 123.155 | 31.715 | 0.237 | 1 | 0 |
38,032 | 3.5673 | 1.50563 | 1.21716 | 1.6051 | 80.06 | -0.2261 | 0.0093 | 0.2354 | 1,041.6878 | 0.162508 | -385.880529 | -385.873594 | -385.87265 | -385.911787 | 28.31 | C1C2C=C3COCC3C12 | C1=C2COCC2C2CC12 | false | C1CC2CC3CC3C2C1 | C1=C2COCC2C2CC12 | 122.167 | 33.989 | 1.2089 | 1 | 0 |
28,129 | 5.2965 | 1.30073 | 1.04557 | 2.028 | 72.74 | -0.173 | 0.0176 | 0.1906 | 1,061.3639 | 0.10319 | -436.708123 | -436.70117 | -436.700226 | -436.739332 | 27.131 | NC1=CC2=C(O1)C=CO2 | Nc1cc2occc2o1 | false | CC1CC2CCCC2C1 | c1cc2occc2o1 | 123.111 | 32.8924 | 1.608 | 3 | 1 |
69,404 | 3.10342 | 1.19181 | 1.14621 | 0.7791 | 86.79 | -0.2343 | 0.0126 | 0.2469 | 1,184.6802 | 0.158574 | -348.721029 | -348.712556 | -348.711612 | -348.753776 | 33.422 | CC12CC1C(C=C2)C#C | C#CC1C=CC2(C)CC12 | false | CCC1CCC2(C)CC12 | C1=CC2CC2C1 | 118.179 | 37.677 | 1.8318 | 0 | 0 |
109,754 | 2.63069 | 1.19731 | 1.11313 | 3.0569 | 74.03 | -0.2311 | -0.0226 | 0.2085 | 1,226.2215 | 0.156178 | -460.151632 | -460.141862 | -460.140918 | -460.186553 | 35.125 | COC1C(O)C1C(C)=O | COC1C(O)C1C(C)=O | true | CCC1C(C)C1C(C)C | C1CC1 | 130.143 | 30.9748 | -0.4189 | 3 | 1 |
87,990 | 2.59464 | 1.27805 | 1.22481 | 2.3859 | 79.17 | -0.2237 | 0.0663 | 0.29 | 1,184.9501 | 0.179584 | -424.196686 | -424.18686 | -424.185916 | -424.231004 | 36.991 | CC1CC11OCC1(C)O | CC1CC12OCC2(C)O | false | CC1CC12CCC2(C)C | C1CC2(CC2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
59,524 | 3.6071 | 0.99765 | 0.87601 | 1.3554 | 78.63 | -0.2442 | 0.072 | 0.3162 | 1,374.0883 | 0.18073 | -424.19115 | -424.181576 | -424.180632 | -424.225246 | 36.679 | CC(O)C1CC2(O)CC12 | CC(O)C1CC2(O)CC12 | true | CC(C)C1CC2(C)CC12 | C1CC2CC12 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
45,058 | 2.54742 | 1.84232 | 1.27402 | 3.527 | 76.29 | -0.237 | 0.0274 | 0.2644 | 1,010.3201 | 0.149683 | -401.97021 | -401.962762 | -401.961818 | -402.001953 | 29.936 | O=C1NC2CC2C11CC1 | O=C1NC2CC2C12CC2 | false | CC1CC2CC2C12CC2 | O=C1NC2CC2C12CC2 | 123.155 | 31.7047 | 0.2849 | 1 | 1 |
91,628 | 2.92309 | 1.68826 | 1.479 | 2.9861 | 76.55 | -0.2306 | 0.079 | 0.3096 | 981.3205 | 0.174402 | -403.127694 | -403.120658 | -403.119714 | -403.15877 | 29.521 | CC1CC2OC1C1NC21 | CC1CC2OC1C1NC21 | true | CC1CC2CC1C1CC21 | C1CC2OC1C1NC21 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
46,287 | 3.08949 | 1.3297 | 1.2298 | 2.4288 | 77.22 | -0.2377 | -0.0235 | 0.2142 | 1,086.4665 | 0.148248 | -401.952723 | -401.944845 | -401.943901 | -401.985616 | 30.161 | O=C1CNC11CC=CC1 | O=C1CNC12CC=CC2 | false | CC1CCC12CCCC2 | O=C1CNC12CC=CC2 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
40,804 | 3.66809 | 1.088 | 0.92321 | 1.6405 | 83.6 | -0.2368 | 0.031 | 0.2678 | 1,310.0866 | 0.184463 | -387.085905 | -387.077713 | -387.076769 | -387.118913 | 31.891 | C1OC1C1CCC=CC1 | C1=CCC(C2CO2)CC1 | false | C1CCC(C2CC2)CC1 | C1=CCC(C2CO2)CC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
97,064 | 3.3978 | 1.20816 | 0.91931 | 2.4661 | 70.64 | -0.2585 | -0.0764 | 0.1821 | 1,230.8845 | 0.123026 | -475.037366 | -475.02851 | -475.027565 | -475.071654 | 31.18 | CN=C1OCC(O)C1=O | CN=C1OCC(O)C1=O | true | CCC1CCC(C)C1C | N=C1OCCC1=O | 129.115 | 30.3248 | -1.0251 | 4 | 1 |
41,296 | 3.69945 | 1.74158 | 1.64 | 1.169 | 74.37 | -0.2209 | 0.0767 | 0.2976 | 881.736 | 0.150361 | -401.849847 | -401.843816 | -401.842872 | -401.879814 | 26.383 | C1CC23CC4OC2C4N13 | C1CC23CC4OC2C4N13 | true | C1CC23CC4CC2C4C13 | C1CC23CC4OC2C4N13 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
104,692 | 2.76128 | 1.41209 | 1.1426 | 1.2065 | 71.03 | -0.2322 | 0.0653 | 0.2975 | 1,120.5684 | 0.157738 | -460.088896 | -460.079802 | -460.078857 | -460.122773 | 33.506 | COC1(CO)C2COC12 | COC1(CO)C2COC21 | false | CCC1(CC)C2CCC21 | C1OC2CC12 | 130.143 | 30.0558 | -0.6075 | 3 | 1 |
56,397 | 3.33394 | 0.71556 | 0.62638 | 0.7448 | 92.42 | -0.2334 | 0.0371 | 0.2706 | 1,821.3379 | 0.156857 | -348.679989 | -348.669924 | -348.668979 | -348.716797 | 36.25 | CC(C#C)C#CC1CC1 | C#CC(C)C#CC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 118.179 | 38.497 | 1.6691 | 0 | 0 |
121,051 | 3.49289 | 0.90112 | 0.85538 | 3.9835 | 77.81 | -0.2519 | 0.0325 | 0.2845 | 1,459.8389 | 0.170795 | -440.302649 | -440.293491 | -440.292547 | -440.337592 | 33.288 | CCOC1COC(=N)C1 | CCOC1COC(=N)C1 | true | CCCC1CCC(C)C1 | N=C1CCCO1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
62,168 | 2.02742 | 1.16137 | 0.89419 | 3.0642 | 70.11 | -0.2652 | 0.0044 | 0.2696 | 1,343.4076 | 0.145739 | -476.272588 | -476.262601 | -476.261657 | -476.308962 | 34.135 | CC(COC=O)NC=O | CC(COC=O)NC=O | true | CCCCC(C)CCC | 131.131 | 30.6777 | -0.7061 | 3 | 1 | |
53,619 | 4.55428 | 0.71218 | 0.64722 | 1.4445 | 88.13 | -0.2315 | 0.0632 | 0.2947 | 1,795.5216 | 0.181898 | -387.078838 | -387.068745 | -387.0678 | -387.117044 | 34.915 | CC#CCC1CCCO1 | CC#CCC1CCCO1 | true | CCCCC1CCCC1 | C1CCOC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
95,976 | 2.50335 | 1.39573 | 1.00744 | 3.761 | 82.99 | -0.2296 | 0.0366 | 0.2662 | 1,258.574 | 0.194786 | -404.407137 | -404.39759 | -404.396646 | -404.441494 | 35.482 | CC1CCCN1C(C)=O | CC(=O)N1CCCC1C | false | CC(C)C1CCCC1C | C1CCNC1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
15,758 | 6.52234 | 1.13153 | 1.03541 | 4.6803 | 61.78 | -0.2612 | -0.0422 | 0.219 | 1,089.6977 | 0.107516 | -415.877084 | -415.869368 | -415.868424 | -415.910012 | 26.609 | O=CNC(=O)C1CN1 | O=CNC(=O)C1CN1 | true | CCCC(C)C1CC1 | C1CN1 | 114.104 | 25.9974 | -1.7692 | 3 | 2 |
72,159 | 2.56026 | 1.88314 | 1.77035 | 1.3048 | 79.89 | -0.2459 | 0.0772 | 0.3231 | 924.7971 | 0.187491 | -387.088623 | -387.082046 | -387.081102 | -387.118977 | 29.422 | OC12CC3CC1CC3C2 | OC12CC3CC1CC3C2 | true | CC12CC3CC1CC3C2 | C1C2CC3CC2CC13 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
39,303 | 2.58717 | 2.06257 | 1.82027 | 1.1052 | 72.1 | -0.2392 | 0.0776 | 0.3168 | 869.424 | 0.163643 | -423.022246 | -423.015946 | -423.015001 | -423.052608 | 26.829 | C1OC2C3CCC1C2O3 | C1CC2OC3C1COC23 | false | C1CC2CCC3C1CC23 | C1CC2OC3C1COC23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
86,658 | 2.95993 | 1.23887 | 0.96343 | 1.5941 | 78.07 | -0.2223 | -0.0109 | 0.2114 | 1,223.3263 | 0.147478 | -439.124558 | -439.115647 | -439.114703 | -439.158346 | 32.829 | CC1=CC(O)CN1C=O | CC1=CC(O)CN1C=O | true | CCC1CC(C)CC1C | C1=CNCC1 | 127.143 | 32.5338 | -0.2769 | 2 | 1 |
83,133 | 1.99587 | 1.79983 | 1.45446 | 2.9581 | 80.22 | -0.2495 | 0.0297 | 0.2792 | 1,054.5839 | 0.171571 | -403.169306 | -403.16056 | -403.159616 | -403.202264 | 33.412 | CC1C2COC(=N)C12C | CC1C2COC(=N)C12C | true | CC1CCC2C(C)C12C | N=C1OCC2CC12 | 125.171 | 34.4397 | 1.26607 | 2 | 1 |
69,181 | 2.20718 | 1.86168 | 1.26817 | 2.4518 | 74.3 | -0.2379 | -0.0093 | 0.2286 | 1,020.3788 | 0.134976 | -421.797969 | -421.789931 | -421.788987 | -421.830306 | 31.267 | OC12CC1C(=O)C21CC1 | O=C1C2CC2(O)C12CC2 | false | CC1C2CC2(C)C12CC2 | O=C1C2CC2C12CC2 | 124.139 | 29.7308 | 0.1003 | 2 | 1 |
128,032 | 5.19113 | 0.91396 | 0.78088 | 2.8965 | 73.68 | -0.2346 | -0.0211 | 0.2135 | 1,403.9314 | 0.113225 | -450.121627 | -450.113474 | -450.11253 | -450.155146 | 28.775 | CN=CNC1=NOC=N1 | CN=CNc1ncon1 | false | CCCCC1CCCC1 | c1ncon1 | 126.119 | 32.3367 | 0.1396 | 4 | 1 |
114,548 | 2.60987 | 1.35496 | 1.08472 | 1.6121 | 84.73 | -0.2374 | 0.0848 | 0.3222 | 1,241.7211 | 0.206188 | -388.287433 | -388.278508 | -388.277564 | -388.320647 | 35.271 | CCC1CC2CC1(C)O2 | CCC1CC2CC1(C)O2 | true | CCC1CC2CC1(C)C2 | C1CC2CC1O2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
31,747 | 4.67855 | 0.93616 | 0.79043 | 2.9376 | 72.68 | -0.1864 | 0.0347 | 0.2211 | 1,406.3567 | 0.136178 | -455.168357 | -455.159198 | -455.158254 | -455.203078 | 32.282 | COC1=CNC(CO)=N1 | COc1c[nH]c(CO)n1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 128.131 | 31.0625 | -0.0894 | 3 | 2 |
111,784 | 2.97731 | 1.18508 | 1.07243 | 2.2891 | 78.41 | -0.2351 | 0.0723 | 0.3074 | 1,230.8573 | 0.183364 | -424.194324 | -424.185664 | -424.18472 | -424.2277 | 33.399 | CC1C2COC1C2CO | CC1C2COC1C2CO | true | CCC1C2CCC1C2C | C1OC2CC1C2 | 128.171 | 32.9698 | 0.2596 | 2 | 1 |
28,213 | 4.67261 | 1.22139 | 0.99122 | 3.2925 | 80.91 | -0.1688 | 0.0353 | 0.2041 | 1,197.4212 | 0.151136 | -398.166122 | -398.158169 | -398.157225 | -398.198795 | 30.001 | CC1=NC2=C(CCN2)N1 | Cc1nc2c([nH]1)CCN2 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)CCN2 | 123.159 | 35.5184 | 0.68612 | 2 | 2 |
56,101 | 4.14837 | 0.7932 | 0.67147 | 4.8274 | 69.73 | -0.2653 | -0.0595 | 0.2058 | 1,580.7127 | 0.109486 | -453.967081 | -453.957344 | -453.956399 | -454.004651 | 32.264 | CC(=O)COC(=N)C#N | CC(=O)COC(=N)C#N | true | CCC(C)CCC(C)C | 126.115 | 29.9727 | 0.09285 | 4 | 1 | |
64,273 | 2.71338 | 1.37556 | 1.23215 | 1.7362 | 84.02 | -0.2568 | 0.0752 | 0.332 | 1,160.3092 | 0.206653 | -388.301342 | -388.292619 | -388.291675 | -388.333986 | 35.31 | CC1(C)CCC2OC2C1 | CC1(C)CCC2OC2C1 | true | CC1(C)CCC2CC2C1 | C1CCC2OC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
1,130 | 4.07049 | 1.34846 | 1.28363 | 0.0889 | 77.99 | -0.2993 | 0.0791 | 0.3784 | 1,110.9484 | 0.216054 | -276.20592 | -276.196248 | -276.195304 | -276.240153 | 35.464 | CC(C)CC(C)C | CC(C)CC(C)C | true | CC(C)CC(C)C | 100.205 | 34.293 | 2.6885 | 0 | 0 | |
52,401 | 4.92924 | 0.66942 | 0.62696 | 3.0926 | 76.9 | -0.2462 | 0.0321 | 0.2783 | 1,773.9949 | 0.170889 | -440.292413 | -440.282734 | -440.28179 | -440.329199 | 33.465 | O=CNCCC1CCO1 | O=CNCCC1CCO1 | true | CCCCCC1CCC1 | C1COC1 | 129.159 | 33.0407 | -0.0886 | 2 | 1 |
32,224 | 2.73063 | 1.47831 | 1.03847 | 3.1668 | 77.22 | -0.2443 | -0.0356 | 0.2087 | 1,146.3505 | 0.13739 | -418.06811 | -418.059914 | -418.05897 | -418.101167 | 30.537 | CCC1=NC=NC=C1O | CCc1ncncc1O | false | CCC1CCCCC1C | c1cncnc1 | 124.143 | 33.0748 | 0.7446 | 3 | 1 |
57,176 | 2.64579 | 1.33343 | 0.92182 | 4.8033 | 73.75 | -0.2581 | -0.0618 | 0.1963 | 1,239.9312 | 0.13382 | -455.184138 | -455.174408 | -455.173464 | -455.219463 | 33.748 | CN(C(C)=O)C(=N)C=O | CC(=O)N(C)C(=N)C=O | false | CCC(C)C(C)C(C)C | 128.131 | 32.2347 | -0.35913 | 3 | 1 | |
97,924 | 4.20107 | 0.64337 | 0.61913 | 2.6631 | 80.79 | -0.2507 | 0.0321 | 0.2828 | 1,837.7041 | 0.156231 | -422.97232 | -422.961982 | -422.961038 | -423.009676 | 36.175 | CC1(CC#CCO)CO1 | CC1(CC#CCO)CO1 | true | CCCCCC1(C)CC1 | C1CO1 | 126.155 | 33.8358 | 0.1611 | 2 | 1 |
42,304 | 3.43789 | 1.22979 | 0.916 | 3.4524 | 82.95 | -0.2132 | -0.0323 | 0.1809 | 1,220.9586 | 0.124181 | -400.751259 | -400.742835 | -400.74189 | -400.784935 | 30.578 | O=C(C#C)N1CCC=C1 | C#CC(=O)N1C=CCC1 | false | CCC(C)C1CCCC1 | C1=CNCC1 | 121.139 | 34.303 | 0.3656 | 1 | 0 |
24,548 | 3.99426 | 1.70056 | 1.19275 | 0.3848 | 80.23 | -0.2061 | -0.07 | 0.1361 | 948.8755 | 0.104542 | -399.593172 | -399.58714 | -399.586196 | -399.62341 | 24.421 | O1C=NC=C2C=CC=C12 | c1cc2cncoc-2c1 | false | C1CCC2CCCC2C1 | c1cc2cncoc-2c1 | 119.123 | 33.125 | 1.7794 | 2 | 0 |
97,983 | 5.54375 | 0.43478 | 0.41937 | 4.135 | 90.36 | -0.2536 | 0.0265 | 0.2801 | 2,573.8195 | 0.169267 | -366.015062 | -366.004215 | -366.003271 | -366.054803 | 36.725 | CCC#CCCCC#N | CCC#CCCCC#N | true | CCCCCCCCC | 121.183 | 37.531 | 2.09368 | 1 | 0 | |
18,937 | 3.00014 | 3.00012 | 2.36572 | 0 | 76.22 | -0.2775 | 0.0974 | 0.3749 | 725.6712 | 0.18357 | -311.870807 | -311.865537 | -311.864593 | -311.899707 | 24.332 | C1C2CC3CC2CC13 | C1C2CC3CC2CC13 | true | C1C2CC3CC2CC13 | C1C2CC3CC2CC13 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
7,210 | 4.08744 | 1.07177 | 0.89544 | 4.3638 | 72.43 | -0.264 | -0.0605 | 0.2034 | 1,286.6438 | 0.12693 | -383.737045 | -383.727437 | -383.726493 | -383.773716 | 32.387 | CC#CC(=O)C(C)O | CC#CC(=O)C(C)O | true | CCCC(C)C(C)C | 112.128 | 30.1378 | -0.0404 | 2 | 1 | |
36,929 | 4.19811 | 0.88197 | 0.77628 | 1.5603 | 86.14 | -0.2362 | 0.0876 | 0.3238 | 1,547.3749 | 0.207014 | -388.288143 | -388.278972 | -388.278027 | -388.32363 | 34.119 | C(C1CC1)C1CCCO1 | C1COC(CC2CC2)C1 | false | C1CCC(CC2CC2)C1 | C1COC(CC2CC2)C1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
43,468 | 2.57296 | 1.8139 | 1.27221 | 1.2568 | 74.98 | -0.2559 | -0.0119 | 0.244 | 991.9031 | 0.139997 | -418.053971 | -418.04707 | -418.046126 | -418.085216 | 27.88 | N=C1NC(=O)C2CC1C2 | N=C1NC(=O)C2CC1C2 | true | CC1CC(C)C2CC1C2 | N=C1NC(=O)C2CC1C2 | 124.143 | 32.0834 | 0.11967 | 2 | 2 |
106,717 | 2.59501 | 1.51554 | 1.23669 | 1.4055 | 79.67 | -0.2325 | 0.0827 | 0.3152 | 1,115.0806 | 0.169662 | -403.07474 | -403.065867 | -403.064923 | -403.108181 | 33.612 | COC12CC1(C)N1CC21 | COC12CC1(C)N1CC12 | false | CCC12CC1(C)C1CC12 | C1C2C1N1CC21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
86,735 | 3.88827 | 1.07387 | 0.88251 | 1.9061 | 75.94 | -0.2348 | -0.0042 | 0.2306 | 1,307.6331 | 0.149177 | -435.326501 | -435.317672 | -435.316728 | -435.360603 | 32.375 | CC1CN(C=N1)C(N)=O | CC1CN(C(N)=O)C=N1 | false | CC1CCC(C(C)C)C1 | C1=NCCN1 | 127.147 | 34.2434 | -0.2025 | 2 | 1 |
115,062 | 2.98075 | 1.22831 | 0.96759 | 0.3798 | 90.55 | -0.2207 | 0.0259 | 0.2466 | 1,312.8701 | 0.207665 | -351.165909 | -351.157199 | -351.156255 | -351.199173 | 34.529 | CCC1CC=CC2CC12 | CCC1CC=CC2CC21 | false | CCC1CCCC2CC12 | C1=CC2CC2CC1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
81,893 | 3.24335 | 1.23353 | 1.05579 | 2.1406 | 74.25 | -0.251 | -0.041 | 0.21 | 1,167.4978 | 0.146832 | -439.054369 | -439.045636 | -439.044692 | -439.087685 | 32.545 | CC1C2NC2(C=O)C1O | CC1C(O)C2(C=O)NC12 | false | CCC12CC1C(C)C2C | C1CC2NC12 | 127.143 | 30.8895 | -1.0935 | 3 | 2 |
42,468 | 4.61458 | 0.66349 | 0.60733 | 2.7295 | 83.53 | -0.2613 | -0.0548 | 0.2065 | 1,814.8547 | 0.156469 | -385.858302 | -385.848503 | -385.847559 | -385.894508 | 35.028 | O=C(CCC1CC1)C#C | C#CC(=O)CCC1CC1 | false | CCC(C)CCC1CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
25,886 | 3.25213 | 1.0538 | 0.80449 | 7.1552 | 81.98 | -0.1787 | -0.0297 | 0.149 | 1,327.1205 | 0.110993 | -453.976034 | -453.966763 | -453.965819 | -454.009938 | 34.132 | NC(=[NH2+])C1=COC([O-])=C1 | NC(=[NH2+])c1coc([O-])c1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 126.115 | 28.3758 | -2.1824 | 2 | 2 |
4,270 | 4.13388 | 1.989 | 1.35416 | 5.8927 | 57.77 | -0.2651 | -0.0524 | 0.2127 | 835.9453 | 0.084112 | -414.714284 | -414.70749 | -414.706546 | -414.746188 | 23.673 | CC1=NC(=O)N=CO1 | Cc1nc(=O)nco1 | false | CC1CCCC(C)C1 | O=c1ncocn1 | 112.088 | 25.305 | -0.26178 | 4 | 0 |
52,725 | 3.87227 | 0.6401 | 0.62192 | 3.5436 | 86.15 | -0.2436 | 0.0292 | 0.2728 | 1,871.9461 | 0.168575 | -403.157987 | -403.146829 | -403.145884 | -403.197224 | 37.583 | CC#CC(C)CNC=O | CC#CC(C)CNC=O | true | CCCCC(C)CCC | 125.171 | 36.6807 | 0.3918 | 1 | 1 | |
11,066 | 3.36881 | 2.28772 | 1.94148 | 1.388 | 66.54 | -0.2392 | 0.0854 | 0.3246 | 781.4091 | 0.155548 | -384.948547 | -384.941844 | -384.9409 | -384.978916 | 27.131 | CC12COC(CO1)C2 | CC12COC(CO1)C2 | true | CC12CCC(CC1)C2 | C1OC2COC1C2 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
13,946 | 3.44906 | 1.8553 | 1.49213 | 3.5408 | 60.42 | -0.2459 | 0.0548 | 0.3006 | 867.5243 | 0.129633 | -420.823407 | -420.815794 | -420.81485 | -420.855804 | 27.475 | OC1COC11COC1 | OC1COC12COC2 | false | CC1CCC12CCC2 | C1CC2(COC2)O1 | 116.116 | 25.5088 | -0.8535 | 3 | 1 |
29,227 | 3.23045 | 1.45637 | 1.00382 | 6.3151 | 70.92 | -0.205 | -0.0328 | 0.1722 | 1,088.661 | 0.101016 | -470.036584 | -470.028126 | -470.027182 | -470.070162 | 30.81 | NC1=NC(=N)OC=C1O | N=c1nc(N)c(O)co1 | false | CC1CCC(C)C(C)C1 | N=c1nccco1 | 127.103 | 28.4349 | -0.55813 | 5 | 3 |
70,916 | 3.43384 | 1.48154 | 1.26425 | 0.2611 | 88.45 | -0.2317 | 0.0168 | 0.2485 | 1,078.5157 | 0.184315 | -349.8965 | -349.889068 | -349.888124 | -349.927708 | 31.492 | CC12CC3(C1)C=CCC23 | CC12CC3(C=CCC13)C2 | false | CC12CC3(CCCC13)C2 | C1=CC23CC(C2)C3C1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
17,157 | 4.25345 | 2.03206 | 1.651 | 4.5716 | 62.71 | -0.2616 | -0.0121 | 0.2495 | 762.4169 | 0.095921 | -361.373347 | -361.367402 | -361.366458 | -361.403397 | 23.073 | N#CC12OC3C1CC23 | N#CC12OC3C1CC32 | false | CCC12CC3C1CC32 | C1C2C3OC2C13 | 107.112 | 24.814 | 0.29728 | 2 | 0 |
40,495 | 4.07036 | 1.22941 | 1.15961 | 1.8438 | 82.08 | -0.2191 | 0.088 | 0.307 | 1,138.8782 | 0.172788 | -365.917088 | -365.909707 | -365.908763 | -365.949193 | 29.938 | C1CC1C12CN3CC1C23 | C1CC1C12CN3CC1C32 | false | C1CC1C12CC3CC1C32 | C1CC1C12CN3CC1C32 | 121.183 | 34.008 | 0.7104 | 1 | 0 |
86,947 | 3.23481 | 0.9511 | 0.80867 | 2.9231 | 84.05 | -0.226 | -0.0224 | 0.2036 | 1,476.1304 | 0.191827 | -404.338963 | -404.328889 | -404.327944 | -404.37453 | 36.556 | CC1CN(CC=O)C1C | CC1CN(CC=O)C1C | true | CCCC1CC(C)C1C | C1CNC1 | 127.187 | 36.263 | 0.5255 | 2 | 0 |
102,382 | 1.71152 | 1.39506 | 1.21148 | 4.2528 | 79.09 | -0.2425 | 0.0275 | 0.27 | 1,246.0052 | 0.18053 | -420.403135 | -420.392102 | -420.391158 | -420.438991 | 39.168 | CCC(CN)(OC)C#N | CCC(C#N)(CN)OC | false | CCC(CC)(CC)CC | 128.175 | 34.6984 | 0.26388 | 3 | 1 | |
133,879 | 3.52243 | 2.18585 | 1.90252 | 1.4529 | 77.63 | -0.2229 | 0.0977 | 0.3206 | 796.9713 | 0.151939 | -364.733608 | -364.72822 | -364.727276 | -364.762857 | 24.82 | C1C2C3C4C5CC13N2C45 | C1C2C3C2N2C4CC12C34 | false | C1C2C3C2C2C4CC12C43 | C1C2C3C2N2C4CC12C34 | 119.167 | 31.85 | 0.4612 | 1 | 0 |
64,998 | 3.68249 | 1.04345 | 0.87356 | 4.4845 | 73.69 | -0.2364 | -0.0142 | 0.2222 | 1,315.299 | 0.135303 | -455.155973 | -455.146928 | -455.145984 | -455.190238 | 33.103 | OC1(CC1)C(=O)NC=N | N=CNC(=O)C1(O)CC1 | false | CCCC(C)C1(C)CC1 | C1CC1 | 128.131 | 31.1102 | -0.76543 | 3 | 3 |
38,007 | 3.02011 | 2.27796 | 1.98295 | 0.5636 | 80.67 | -0.1963 | -0.0165 | 0.1798 | 796.9301 | 0.150924 | -364.699039 | -364.693321 | -364.692377 | -364.728595 | 25.53 | C1C2C=C3CC4C3C2N14 | C1=C2CC3C2C2C1CN32 | false | C1C2CC3C4CC1C4C23 | C1=C2CC3C2C2C1CN32 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
111,589 | 3.26904 | 1.34547 | 1.2371 | 1.9568 | 77.35 | -0.2034 | 0.0678 | 0.2712 | 1,086.352 | 0.172993 | -403.072357 | -403.064717 | -403.063773 | -403.104641 | 30.316 | OCC1C2CN3CC1C23 | OCC1C2CN3CC1C23 | true | CCC1C2CC3CC1C32 | C1C2CN3CC1C23 | 125.171 | 32.9168 | -0.4613 | 2 | 1 |
56,173 | 3.6325 | 0.74609 | 0.72808 | 1.8163 | 75.86 | -0.2459 | 0.032 | 0.278 | 1,630.2346 | 0.168455 | -440.308078 | -440.297568 | -440.296624 | -440.345467 | 36.93 | CC1(CCC(N)=O)CO1 | CC1(CCC(N)=O)CO1 | true | CC(C)CCC1(C)CC1 | C1CO1 | 129.159 | 32.7854 | 0.0408 | 2 | 1 |
90,694 | 3.76257 | 1.17572 | 1.07269 | 16.2157 | 72.61 | -0.1661 | -0.039 | 0.1271 | 1,136.7569 | 0.136917 | -455.038863 | -455.030717 | -455.029773 | -455.071881 | 30.662 | [NH3+]C1CN2C1C2C([O-])=O | [NH3+]C1CN2C(C(=O)[O-])C12 | false | CC(C)C1C2CC(C)C21 | C1CN2CC12 | 128.131 | 25.9651 | -3.5868 | 3 | 1 |
98,233 | 2.00346 | 0.85841 | 0.81887 | 0.1318 | 76.27 | -0.1856 | 0.044 | 0.2297 | 1,570.9575 | 0.155608 | -456.400055 | -456.388079 | -456.387135 | -456.440471 | 39.01 | CNC(=[NH2+])C(C)C([O-])=O | CNC(=[NH2+])C(C)C(=O)[O-] | false | CCC(C)C(C)C(C)C | 130.147 | 30.1631 | -3.2506 | 2 | 2 | |
12,482 | 3.15518 | 1.8499 | 1.29494 | 3.8603 | 71.58 | -0.2342 | 0.0357 | 0.2699 | 969.7581 | 0.168745 | -365.116724 | -365.109196 | -365.108252 | -365.148586 | 29.098 | O=C1CCCCCN1 | O=C1CCCCCN1 | true | CC1CCCCCC1 | O=C1CCCCCN1 | 113.16 | 31.4777 | 0.6766 | 1 | 1 |
120,456 | 3.82443 | 0.81332 | 0.72139 | 2.1953 | 79.85 | -0.2465 | -0.0263 | 0.2202 | 1,625.5278 | 0.180444 | -424.237874 | -424.227686 | -424.226742 | -424.273672 | 36.471 | CCCC1CC(O)C1=O | CCCC1CC(O)C1=O | true | CCCC1CC(C)C1C | O=C1CCC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
63,278 | 2.08844 | 1.68365 | 1.28873 | 2.959 | 80.84 | -0.2512 | 0.0301 | 0.2813 | 1,106.1844 | 0.169305 | -403.152283 | -403.14311 | -403.142166 | -403.185688 | 35.148 | CC1(C)OC(=N)C11CC1 | CC1(C)OC(=N)C12CC2 | false | CC1CC(C)(C)C12CC2 | N=C1OCC12CC2 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
1,695 | 3.71059 | 1.85443 | 1.34447 | 0.9884 | 71.29 | -0.2475 | 0.0839 | 0.3314 | 977.8871 | 0.192185 | -312.122262 | -312.112762 | -312.111818 | -312.156025 | 33.936 | COC(C)C(C)C | COC(C)C(C)C | true | CCC(C)C(C)C | 102.177 | 31.309 | 1.6773 | 1 | 0 |
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