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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
88,021 | 2.99531 | 1.32626 | 1.15016 | 1.7317 | 72.41 | -0.2335 | 0.0514 | 0.285 | 1,114.4445 | 0.146677 | -439.004713 | -438.996415 | -438.995471 | -439.037605 | 31.926 | OC1CC11OCC11CN1 | OC1CC12OCC21CN1 | false | CC1CC12CCC21CC1 | C1NC12COC21CC1 | 127.143 | 30.0405 | -1.138 | 3 | 2 |
120,283 | 3.12467 | 0.97271 | 0.93184 | 0.1793 | 90.32 | -0.2224 | 0.0231 | 0.2454 | 1,435.3254 | 0.206928 | -351.160315 | -351.151361 | -351.150416 | -351.194457 | 34.608 | CCCC1C2CC=CC12 | CCCC1C2C=CCC21 | false | CCCC1C2CCCC12 | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
90,598 | 2.36985 | 1.4923 | 1.17535 | 2.5843 | 76.96 | -0.2267 | -0.0046 | 0.2222 | 1,127.8128 | 0.159732 | -419.164322 | -419.155746 | -419.154802 | -419.197741 | 32.551 | CC1CN2C1C(O)C2=N | CC1CN2C(=N)C(O)C12 | false | CC1CC2C(C)C(C)C12 | N=C1CC2CCN12 | 126.159 | 33.3915 | -0.34153 | 2 | 2 |
114,918 | 3.06904 | 1.05877 | 0.86455 | 1.4141 | 87.75 | -0.2242 | 0.0344 | 0.2586 | 1,420.1659 | 0.205212 | -388.308346 | -388.2983 | -388.297356 | -388.343026 | 37.718 | CC1C(CO)CC=C1C | CC1=CCC(CO)C1C | false | CCC1CCC(C)C1C | C1=CCCC1 | 126.199 | 38.1138 | 1.581 | 1 | 1 |
41,996 | 3.31086 | 1.52843 | 1.11188 | 1.9059 | 78.08 | -0.2128 | 0.0371 | 0.2499 | 1,095.3366 | 0.163437 | -419.227479 | -419.220063 | -419.219118 | -419.259241 | 29.32 | C1CC2OCCN=C2N1 | C1COC2CCNC2=N1 | false | C1CCC2CCCC2C1 | C1COC2CCNC2=N1 | 126.159 | 34.6617 | -0.223 | 3 | 1 |
128,636 | 2.47735 | 1.48843 | 0.94174 | 1.9195 | 72.43 | -0.1968 | 0.045 | 0.2418 | 1,221.6455 | 0.137121 | -451.352486 | -451.343223 | -451.342279 | -451.386877 | 32.501 | COC1=NC(N)=NN1C | COc1nc(N)nn1C | false | CCC1CC(C)CC1C | c1nc[nH]n1 | 128.135 | 31.9674 | -0.5941 | 5 | 1 |
40,451 | 3.26377 | 1.31129 | 1.20029 | 2.1211 | 77.9 | -0.2322 | 0.0833 | 0.3155 | 1,122.7727 | 0.172628 | -403.110279 | -403.102421 | -403.101476 | -403.142854 | 30.776 | C1OC1C12CN1CCC2 | C1CN2CC2(C2CO2)C1 | false | C1CC2CC2(C2CC2)C1 | C1CN2CC2(C2CO2)C1 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
19,240 | 3.22296 | 2.01203 | 1.58117 | 4.653 | 65.18 | -0.2419 | 0.0261 | 0.268 | 827.6956 | 0.120904 | -358.802771 | -358.795676 | -358.794732 | -358.834054 | 26.915 | NC1C2NC2C1C#N | N#CC1C(N)C2NC12 | false | CCC1C(C)C2CC12 | C1CC2NC12 | 109.132 | 27.7901 | -1.19252 | 3 | 2 |
40,193 | 2.97528 | 1.51963 | 1.23787 | 1.6724 | 81.34 | -0.2417 | 0.0818 | 0.3235 | 1,083.4901 | 0.184855 | -387.075786 | -387.068175 | -387.067231 | -387.107762 | 30.853 | C1CC11CCC2OCC12 | C1CC2(CC2)C2COC12 | false | C1CC2C1CCC21CC1 | C1CC2(CC2)C2COC12 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
20,813 | 6.19109 | 1.23888 | 1.11003 | 1.9095 | 64 | -0.2463 | 0.0005 | 0.2467 | 1,062.2143 | 0.119076 | -399.808065 | -399.800551 | -399.799607 | -399.840438 | 27.399 | CCC1=CC(O)=NO1 | CCc1cc(O)no1 | false | CCC1CCC(C)C1 | c1cnoc1 | 113.116 | 27.5458 | 0.9426 | 3 | 1 |
34,219 | 4.06105 | 1.39473 | 1.37654 | 2.9152 | 65.12 | -0.2717 | 0.0172 | 0.2889 | 930.1424 | 0.103391 | -436.684622 | -436.678442 | -436.677498 | -436.715274 | 24.661 | N#CC12CC3OC1C2O3 | N#CC12CC3OC1C2O3 | true | CCC12CC3CC1C2C3 | C1C2OC3C1C3O2 | 123.111 | 26.197 | 0.02378 | 3 | 0 |
17,630 | 3.30132 | 1.43618 | 1.08657 | 1.5043 | 67.48 | -0.2463 | 0.0608 | 0.307 | 1,109.1619 | 0.163596 | -402.162369 | -402.152888 | -402.151944 | -402.197018 | 34.077 | CC(O)C(O)C1CN1 | CC(O)C(O)C1CN1 | true | CC(C)C(C)C1CC1 | C1CN1 | 117.148 | 29.4783 | -1.3001 | 3 | 3 |
2,251 | 3.99683 | 3.10183 | 2.08404 | 4.1997 | 53.67 | -0.2735 | 0.0032 | 0.2767 | 633.8552 | 0.101287 | -344.454717 | -344.448462 | -344.447517 | -344.484701 | 22.984 | CC12CC1OC2=O | CC12CC1OC2=O | true | CC1CC2CC12C | O=C1OC2CC12 | 98.101 | 22.604 | 0.3218 | 2 | 0 |
111,544 | 2.59941 | 1.44406 | 1.12253 | 1.1436 | 81.41 | -0.2361 | 0.0766 | 0.3127 | 1,174.8291 | 0.182635 | -387.038231 | -387.029732 | -387.028788 | -387.071173 | 33.681 | CCC1C2CC3C2C13O | CCC1C2CC3C2C13O | true | CCC1C2CC3C2C13C | C1C2CC3C1C23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
66,613 | 2.8323 | 1.93771 | 1.84646 | 1.6791 | 80.09 | -0.2219 | 0.0996 | 0.3215 | 893.8919 | 0.174618 | -365.993738 | -365.987204 | -365.98626 | -366.024127 | 28.287 | CC12C3C4CC1CC4N23 | CC12C3CC4C(C3)N1C42 | false | CC12C3CC4C(C3)C1C42 | C1C2CC3C1C1C2N31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
99,784 | 1.91912 | 1.29308 | 0.94898 | 1.807 | 82.14 | -0.2524 | 0.0775 | 0.3299 | 1,383.932 | 0.202778 | -425.396897 | -425.386052 | -425.385108 | -425.433181 | 38.783 | COC(C(C)C)C1CO1 | COC(C(C)C)C1CO1 | true | CCC(C(C)C)C1CC1 | C1CO1 | 130.187 | 35.375 | 1.0562 | 2 | 0 |
21,602 | 3.76369 | 2.02246 | 1.3174 | 2.7945 | 59.5 | -0.2268 | -0.0716 | 0.1552 | 835.1396 | 0.084613 | -414.655978 | -414.64931 | -414.648366 | -414.686734 | 24.693 | NC1=CON=C1C=O | Nc1conc1C=O | false | CCC1CCCC1C | c1cnoc1 | 112.088 | 26.3029 | 0.0693 | 4 | 1 |
78,518 | 2.46176 | 1.75007 | 1.18897 | 1.261 | 75.82 | -0.2494 | 0.0695 | 0.3189 | 1,068.8923 | 0.157785 | -422.951764 | -422.943341 | -422.942397 | -422.983954 | 33.668 | CC1C2C3(O)CC2(O)C13 | CC1C2C3(O)CC2(O)C13 | true | CC1C2C3(C)CC2(C)C13 | C1C2C3CC2C13 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
58,848 | 2.5698 | 1.43804 | 1.07898 | 4.1393 | 74.75 | -0.272 | 0.004 | 0.276 | 1,165.8847 | 0.157912 | -423.032144 | -423.023279 | -423.022335 | -423.065853 | 33.272 | CC(C)C12CC1OC2=O | CC(C)C12CC1OC2=O | true | CC(C)C12CC1CC2C | O=C1OC2CC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
93,436 | 2.89219 | 1.38001 | 0.97376 | 3.2921 | 74.25 | -0.2725 | -0.0157 | 0.2568 | 1,191.3454 | 0.148224 | -439.149494 | -439.141086 | -439.140142 | -439.182997 | 31.468 | CC1CCC(=O)OC1=N | CC1CCC(=O)OC1=N | true | CC1CCC(C)C(C)C1 | N=C1CCCC(=O)O1 | 127.143 | 32.2167 | 0.93677 | 3 | 1 |
74,782 | 2.98971 | 1.42322 | 1.39938 | 3.7368 | 76.81 | -0.2241 | -0.0161 | 0.208 | 1,027.0372 | 0.149727 | -401.967858 | -401.960435 | -401.959491 | -401.9996 | 29.57 | CC1=CC2NC1CC2=O | CC1=CC2NC1CC2=O | true | CC1CC2CC1CC2C | O=C1CC2C=CC1N2 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
59,239 | 2.35804 | 1.41005 | 1.036 | 1.1607 | 85.05 | -0.2496 | 0.0755 | 0.3251 | 1,256.4992 | 0.20488 | -388.263821 | -388.254127 | -388.253183 | -388.297959 | 37.4 | CC(O)C1C2CC2C1C | CC(O)C1C(C)C2CC21 | false | CC(C)C1C(C)C2CC21 | C1CC2CC12 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
77,463 | 2.39467 | 1.4853 | 1.19323 | 1.8351 | 71.98 | -0.2248 | 0.052 | 0.2767 | 1,109.3688 | 0.156805 | -460.122803 | -460.11326 | -460.112315 | -460.156397 | 36.166 | CC12CC(O)C1(O)C2O | CC12CC(O)C1(O)C2O | true | CC1CC2(C)C(C)C12C | C1CC2CC12 | 130.143 | 29.6874 | -1.1371 | 3 | 3 |
79,068 | 2.19366 | 2.06504 | 1.69867 | 1.8615 | 77.68 | -0.2404 | -0.0047 | 0.2357 | 940.8524 | 0.159803 | -382.037938 | -382.03021 | -382.029266 | -382.069543 | 30.986 | CC1C2C3N2C=NC13C | CC1C2C3N2C=NC13C | true | CC1C2C3CCC1(C)C32 | C1=NC2CC3C2N13 | 122.171 | 35.476 | 0.4895 | 2 | 0 |
110,752 | 2.1881 | 1.47467 | 1.38435 | 1.3388 | 70.69 | -0.2389 | 0.0092 | 0.2481 | 1,060.6288 | 0.134904 | -455.08671 | -455.077878 | -455.076934 | -455.120392 | 32.438 | COC1C2NC(=N)C12O | COC1C2NC(=N)C21O | false | CCC1C2CC(C)C12C | N=C1NC2CC12 | 128.131 | 30.3972 | -1.30483 | 3 | 3 |
85,206 | 2.59122 | 1.21889 | 0.93245 | 3.5563 | 75.28 | -0.2439 | -0.0397 | 0.2042 | 1,279.8401 | 0.145505 | -439.086643 | -439.077295 | -439.076351 | -439.12174 | 33.099 | CC1CC(=O)C1OC=N | CC1CC(=O)C1OC=N | true | CCCC1C(C)CC1C | O=C1CCC1 | 127.143 | 32.4447 | 0.58757 | 3 | 1 |
108,688 | 1.98126 | 1.36974 | 0.87635 | 3.8264 | 89.16 | -0.2406 | -0.0488 | 0.1918 | 1,375.9707 | 0.182482 | -387.13336 | -387.123928 | -387.122984 | -387.168188 | 34.391 | CCC1=C(CCC1)C=O | CCC1=C(C=O)CCC1 | false | CCC1CCCC1CC | C1=CCCC1 | 124.183 | 37.232 | 2.0758 | 1 | 0 |
70,855 | 3.35147 | 1.71062 | 1.37989 | 0.9554 | 77.54 | -0.2268 | 0.0863 | 0.3131 | 992.7058 | 0.159092 | -385.848377 | -385.840868 | -385.839924 | -385.879703 | 30.89 | CC12OC3(C)C4C1C2C34 | CC12OC3(C)C4C1C2C43 | false | CC12CC3(C)C4C1C2C43 | O1C2C3C2C2C1C32 | 122.167 | 31.855 | 1.0396 | 1 | 0 |
120,134 | 2.60981 | 1.04239 | 0.87998 | 1.441 | 85.69 | -0.2481 | 0.0766 | 0.3247 | 1,428.6406 | 0.205542 | -388.254671 | -388.244951 | -388.244007 | -388.289634 | 36.596 | CC1CC2C(CCO)C12 | CC1CC2C(CCO)C12 | true | CCCC1C2CC(C)C12 | C1CC2CC12 | 126.199 | 35.9538 | 1.2708 | 1 | 1 |
121,942 | 2.51702 | 0.88393 | 0.68741 | 1.734 | 83.16 | -0.2518 | 0.074 | 0.3258 | 1,706.9235 | 0.203182 | -425.402249 | -425.391253 | -425.390309 | -425.439646 | 38.835 | CCOCC(O)C1CC1 | CCOCC(O)C1CC1 | true | CCCCC(C)C1CC1 | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
93,754 | 2.06012 | 1.61329 | 0.95501 | 5.4388 | 87.47 | -0.2032 | -0.0255 | 0.1777 | 1,253.1023 | 0.17081 | -403.191129 | -403.181671 | -403.180727 | -403.22539 | 34.726 | CC1CNC(C)=C1C=O | CC1=C(C=O)C(C)CN1 | false | CCC1C(C)CCC1C | C1=CNCC1 | 125.171 | 35.9307 | 0.6986 | 2 | 1 |
59,268 | 2.62219 | 1.25964 | 1.14521 | 1.4064 | 84.7 | -0.2488 | 0.0746 | 0.3235 | 1,234.3795 | 0.207194 | -388.291824 | -388.282623 | -388.281679 | -388.326077 | 35.577 | CC(O)C1C2CCCC12 | CC(O)C1C2CCCC21 | false | CC(C)C1C2CCCC21 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
101,449 | 2.19205 | 1.35212 | 1.05039 | 2.0165 | 82.02 | -0.2346 | 0.0772 | 0.3118 | 1,293.4509 | 0.203746 | -425.400735 | -425.390292 | -425.389348 | -425.436356 | 37.714 | COC(C)C1OCC1C | COC(C)C1OCC1C | true | CCC(C)C1CCC1C | C1COC1 | 130.187 | 35.375 | 1.0562 | 2 | 0 |
87,100 | 2.83833 | 1.16678 | 0.99112 | 2.7554 | 81.61 | -0.2536 | -0.0658 | 0.1878 | 1,256.2138 | 0.144588 | -401.912544 | -401.902703 | -401.901759 | -401.947329 | 35.64 | CC1NC1(C)C(=O)C#C | C#CC(=O)C1(C)NC1C | false | CCC(C)C1(C)CC1C | C1CN1 | 123.155 | 34.8427 | -0.0609 | 2 | 1 |
130,092 | 4.63006 | 1.23175 | 0.9963 | 2.2837 | 80.25 | -0.1899 | 0.0413 | 0.2312 | 1,179.7931 | 0.152119 | -398.166219 | -398.158647 | -398.157703 | -398.198145 | 29.505 | NC1=NN2CCCC2=C1 | Nc1cc2n(n1)CCC2 | false | CC1CC2CCCC2C1 | c1cc2n(n1)CCC2 | 123.159 | 34.9604 | 0.4115 | 3 | 1 |
73,993 | 2.77757 | 1.97792 | 1.37055 | 4.1129 | 77.75 | -0.2277 | -0.0841 | 0.1436 | 934.1394 | 0.123285 | -400.656256 | -400.648824 | -400.64788 | -400.688284 | 28.547 | CC1=C2CC3C2N3C1=O | CC1=C2CC3C2N3C1=O | true | CC1C(C)C2C3CC1C32 | O=C1C=C2CC3C2N13 | 121.139 | 31.739 | 0.2996 | 1 | 0 |
80,455 | 2.23791 | 1.60235 | 1.41884 | 2.5574 | 74.81 | -0.2411 | -0.0251 | 0.216 | 1,039.28 | 0.15978 | -423.044179 | -423.035807 | -423.034863 | -423.077261 | 32.309 | CC1C2CC(O)C(=O)C12 | CC1C2CC(O)C(=O)C12 | true | CC1CC2C(C)C2C1C | O=C1CCC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
53,302 | 3.25299 | 0.76667 | 0.65756 | 4.8503 | 83.58 | -0.2516 | 0.0226 | 0.2741 | 1,681.81 | 0.134752 | -380.83575 | -380.825993 | -380.825049 | -380.872394 | 33.392 | CC#CC1NC1CC#N | CC#CC1NC1CC#N | true | CCCC1CC1CCC | C1CN1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
65,199 | 3.25816 | 1.16696 | 1.0915 | 0.2243 | 88.96 | -0.2467 | 0.082 | 0.3286 | 1,251.8714 | 0.206532 | -351.112423 | -351.103791 | -351.102847 | -351.145499 | 34.828 | CC1(CC1)C1CC2CC12 | CC1(C2CC3CC32)CC1 | false | CC1(C2CC3CC32)CC1 | C1CC1C1CC2CC21 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
9,694 | 3.63621 | 1.57343 | 1.54096 | 0.6268 | 78.21 | -0.2425 | 0.0237 | 0.2662 | 933.5231 | 0.153162 | -310.651355 | -310.643429 | -310.642485 | -310.683129 | 30.96 | CC1(CC=CC1)C#C | C#CC1(C)CC=CC1 | false | CCC1(C)CCCC1 | C1=CCCC1 | 106.168 | 35.314 | 1.9759 | 0 | 0 |
92,581 | 2.76231 | 1.68717 | 1.35319 | 1.4301 | 72.26 | -0.2493 | 0.0173 | 0.2666 | 997.9109 | 0.149396 | -439.082789 | -439.07513 | -439.074186 | -439.115158 | 29.113 | CC1OC2COC=NC12 | CC1OC2COC=NC12 | true | CC1CC2CCCCC12 | C1=NC2COC2CO1 | 127.143 | 32.567 | 0.2008 | 3 | 0 |
131,139 | 3.82268 | 1.23521 | 1.02822 | 4.5898 | 70.77 | -0.2436 | 0.0015 | 0.2451 | 1,132.0544 | 0.125524 | -434.046649 | -434.038962 | -434.038018 | -434.079379 | 29.271 | OC1(CC1)C1=CN=NN1 | OC1(c2cnn[nH]2)CC1 | false | CC1(C2CCCC2)CC1 | c1nn[nH]c1C1CC1 | 125.131 | 29.5135 | -0.2139 | 3 | 2 |
98,402 | 2.14826 | 1.26585 | 0.8086 | 1.9059 | 82.42 | -0.2208 | -0.0149 | 0.2059 | 1,447.6129 | 0.169483 | -436.500305 | -436.489156 | -436.488211 | -436.537486 | 37.858 | CNC(=O)C(NC)=NC | CN=C(NC)C(=O)NC | false | CCC(C)C(CC)CC | 129.163 | 36.4854 | -1.0199 | 2 | 2 | |
81,565 | 2.97019 | 1.18779 | 1.13092 | 1.6342 | 79.94 | -0.2368 | -0.019 | 0.2178 | 1,213.3201 | 0.169595 | -403.085375 | -403.076328 | -403.075384 | -403.119803 | 33.525 | CC1C2CN1C2C(C)=O | CC(=O)C1C2CN1C2C | false | CC(C)C1C2CC1C2C | C1C2CN1C2 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
68,653 | 5.15331 | 0.88629 | 0.8671 | 3.7357 | 83.09 | -0.2566 | 0.0224 | 0.279 | 1,410.6387 | 0.170335 | -403.106635 | -403.097774 | -403.09683 | -403.141015 | 33.271 | CC12CC(C1)(C2)OC=N | CC12CC(OC=N)(C1)C2 | false | CCCC12CC(C)(C1)C2 | C1C2CC1C2 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
90,799 | 2.41403 | 2.03484 | 1.38548 | 4.1716 | 67.86 | -0.2414 | -0.0165 | 0.2249 | 929.9382 | 0.125521 | -437.862177 | -437.855042 | -437.854098 | -437.893828 | 27.873 | OC1CC2C3N2C1C3=O | O=C1C2C(O)CC3C1N32 | false | CC1CC2C3C(C)C1C23 | O=C1C2CCC3C1N23 | 125.127 | 28.8338 | -1.2449 | 3 | 1 |
110,950 | 2.76263 | 1.26875 | 1.10557 | 4.1053 | 76.56 | -0.2333 | 0.015 | 0.2483 | 1,169.6257 | 0.158163 | -422.988882 | -422.979827 | -422.978883 | -423.022753 | 33.603 | CC12CC(C1CO)C2=O | CC12CC(C1=O)C2CO | false | CCC1C2CC1(C)C2C | O=C1C2CC1C2 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
41,568 | 3.09378 | 1.87339 | 1.73043 | 2.8494 | 66.31 | -0.2425 | 0.0151 | 0.2577 | 841.5036 | 0.12716 | -437.851177 | -437.84491 | -437.843965 | -437.882032 | 24.871 | C1OC2C1C1OC=NC21 | C1=NC2C(O1)C1COC12 | false | C1CC2C(C1)C1CCC21 | C1=NC2C(O1)C1COC12 | 125.127 | 30.383 | -0.1893 | 3 | 0 |
104,174 | 2.96499 | 1.0904 | 1.06435 | 0.8899 | 81.9 | -0.2447 | 0.0857 | 0.3304 | 1,331.0635 | 0.203779 | -425.452009 | -425.441865 | -425.440921 | -425.487129 | 37.898 | CCC1(C)OCC(C)O1 | CCC1(C)OCC(C)O1 | true | CCC1(C)CCC(C)C1 | C1COCO1 | 130.187 | 35.195 | 1.5479 | 2 | 0 |
39,922 | 3.14903 | 1.4946 | 1.21114 | 0.1523 | 88.63 | -0.2177 | 0.026 | 0.2437 | 1,102.4465 | 0.18473 | -349.944676 | -349.93709 | -349.936146 | -349.976584 | 31.173 | C1CC11C=CC2CCC12 | C1=CC2(CC2)C2CCC12 | false | C1CC2C1CCC21CC1 | C1=CC2(CC2)C2CCC12 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
117,223 | 3.90928 | 0.79476 | 0.75723 | 3.2536 | 86.13 | -0.2412 | 0.0324 | 0.2735 | 1,647.7318 | 0.193527 | -404.383055 | -404.372699 | -404.371755 | -404.419528 | 37.5 | CCNC(=O)C1CC1C | CCNC(=O)C1CC1C | true | CCCC(C)C1CC1C | C1CC1 | 127.187 | 35.9547 | 0.7785 | 1 | 1 |
6,040 | 2.85357 | 1.47891 | 1.34887 | 3.3182 | 74.52 | -0.2376 | 0.0373 | 0.2749 | 1,069.3029 | 0.186481 | -366.310682 | -366.300388 | -366.299444 | -366.345932 | 37.44 | CCC(C)(C)C(N)=O | CCC(C)(C)C(N)=O | true | CCC(C)(C)C(C)C | 115.176 | 33.2664 | 0.9079 | 1 | 1 | |
103,871 | 3.3539 | 0.97934 | 0.95424 | 1.7418 | 81.04 | -0.2348 | 0.0327 | 0.2675 | 1,330.6411 | 0.168103 | -403.075656 | -403.065544 | -403.064599 | -403.110746 | 37.372 | CC1(CO)CN1CC#C | C#CCN1CC1(C)CO | false | CCCC1CC1(C)CC | C1CN1 | 125.171 | 35.8968 | -0.3138 | 2 | 1 |
79,004 | 3.85621 | 1.67034 | 1.42525 | 1.6771 | 79.67 | -0.2184 | -0.0068 | 0.2116 | 949.9578 | 0.148728 | -364.687536 | -364.680893 | -364.679948 | -364.718086 | 28.065 | CC1C2C3C4C=CC13N24 | CC1C2C3C4C=CC13N42 | false | CC1C2C3C4CCC13C42 | C1=CC23CC4C2C1N43 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
30,544 | 5.53029 | 0.97316 | 0.82757 | 4.2401 | 85.49 | -0.217 | -0.0413 | 0.1757 | 1,314.9705 | 0.114825 | -413.049239 | -413.041102 | -413.040158 | -413.083413 | 28.614 | NC=NC1=NC=CN=C1 | NC=Nc1cnccn1 | false | CCCC1CCCCC1 | c1cnccn1 | 122.131 | 34.3714 | 0.0951 | 3 | 1 |
98,889 | 3.78238 | 0.97433 | 0.80515 | 3.8109 | 83.94 | -0.2288 | 0.0398 | 0.2686 | 1,484.8521 | 0.195181 | -404.404262 | -404.394628 | -404.393684 | -404.439611 | 34.805 | CCC(=O)N1CCCC1 | CCC(=O)N1CCCC1 | true | CCC(C)C1CCCC1 | C1CCNC1 | 127.187 | 36.105 | 1.0188 | 1 | 0 |
73,296 | 2.91252 | 1.86241 | 1.32951 | 2.1003 | 71.23 | -0.2305 | 0.0548 | 0.2853 | 966.2808 | 0.148112 | -439.018711 | -439.01117 | -439.010225 | -439.050032 | 30.702 | CC12OCC3(O)C1NC23 | CC12OCC3(O)C1NC32 | false | CC12CCC3(C)C1CC23 | C1OC2C3NC2C13 | 127.143 | 30.0185 | -1.1396 | 3 | 2 |
67,416 | 2.78804 | 1.5213 | 1.2851 | 2.0789 | 80.61 | -0.2262 | 0.0451 | 0.2712 | 1,035.8472 | 0.135198 | -384.600182 | -384.592328 | -384.591383 | -384.632103 | 31.443 | OC12C3CC1CC23C#C | C#CC12CC3CC1C32O | false | CCC12CC3CC1C32C | C1C2CC3C1C23 | 120.151 | 32.4298 | 0.3905 | 1 | 1 |
17,098 | 4.64905 | 1.47783 | 1.42077 | 3.0819 | 72.06 | -0.2438 | -0.0189 | 0.2249 | 933.8208 | 0.155836 | -347.804428 | -347.797661 | -347.796717 | -347.835729 | 26.46 | O=CC1CC2CC1C2 | O=CC1CC2CC1C2 | true | CCC1CC2CC1C2 | C1CC2CC1C2 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
80,947 | 2.448 | 1.33936 | 1.2246 | 2.985 | 81.11 | -0.2559 | 0.0184 | 0.2743 | 1,142.1337 | 0.159183 | -382.027604 | -382.018885 | -382.01794 | -382.060637 | 33.186 | CC1C2NC1(C)C2C#N | CC1C2NC1(C)C2C#N | true | CCC1C2CC1(C)C2C | C1C2CC1N2 | 122.171 | 33.5957 | 0.50638 | 2 | 1 |
67,830 | 3.14296 | 1.78654 | 1.46501 | 1.6954 | 70.69 | -0.2299 | 0.0022 | 0.2321 | 911.0169 | 0.137737 | -421.808326 | -421.801542 | -421.800598 | -421.83901 | 28.25 | OC12C=CC3OCC1C23 | OC12C=CC3OCC1C32 | false | CC12CCC3CCC1C32 | C1=CC2C3COC1C23 | 124.139 | 30.8098 | -0.0679 | 2 | 1 |
108,459 | 2.26731 | 1.68567 | 1.27431 | 2.7622 | 68.12 | -0.238 | -0.0406 | 0.1974 | 1,036.6454 | 0.134834 | -458.934783 | -458.926413 | -458.925469 | -458.968223 | 30.867 | OCC12OCC1CC2=O | O=C1CC2COC12CO | false | CCC12CCC1CC2C | O=C1CC2COC12 | 128.127 | 28.8828 | -0.6633 | 3 | 1 |
93,568 | 3.54179 | 1.02338 | 0.84075 | 1.327 | 80.71 | -0.2431 | -0.0552 | 0.1879 | 1,392.318 | 0.157185 | -423.057381 | -423.04794 | -423.046996 | -423.092405 | 33.719 | CC1OCC(=C1)C(C)=O | CC(=O)C1=CC(C)OC1 | false | CC1CCC(C(C)C)C1 | C1=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
93,370 | 2.78225 | 1.60738 | 1.23163 | 4.7854 | 67.83 | -0.2677 | -0.0174 | 0.2503 | 1,028.1671 | 0.136553 | -458.978625 | -458.970797 | -458.969853 | -459.011188 | 29.484 | CC1COC(=O)C2OC12 | CC1COC(=O)C2OC12 | true | CC1CCC(C)C2CC12 | O=C1OCCC2OC12 | 128.127 | 28.784 | -0.0533 | 3 | 0 |
36,801 | 8.45889 | 0.492 | 0.48209 | 4.1265 | 78.13 | -0.2447 | 0.0346 | 0.2792 | 2,180.8543 | 0.158915 | -419.184949 | -419.17525 | -419.174305 | -419.221198 | 33.498 | N#CCCNCC1CO1 | N#CCCNCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 126.159 | 32.8397 | -0.11152 | 3 | 1 |
14,856 | 3.0239 | 1.63657 | 1.19067 | 4.5749 | 65.07 | -0.2501 | 0.0215 | 0.2716 | 994.7059 | 0.131833 | -379.902219 | -379.894242 | -379.893298 | -379.935455 | 28.364 | OCC1NCC1C#N | N#CC1CNC1CO | false | CCC1CCC1CC | C1CNC1 | 112.132 | 27.9795 | -0.90972 | 3 | 2 |
133,346 | 3.2584 | 1.36948 | 0.96429 | 2.2021 | 71.1 | -0.1989 | -0.0306 | 0.1682 | 1,103.7842 | 0.102282 | -474.174902 | -474.167162 | -474.166218 | -474.207115 | 29.591 | NC1=CC(F)=NNC1=N | N=c1[nH]nc(F)cc1N | false | CC1CCC(C)C(C)C1 | N=c1cccn[nH]1 | 128.11 | 28.8128 | -0.38953 | 3 | 3 |
107,173 | 2.69868 | 1.29884 | 1.19148 | 1.2869 | 86.02 | -0.2102 | 0.0671 | 0.2772 | 1,207.6038 | 0.193695 | -367.125037 | -367.116 | -367.115056 | -367.15867 | 35.186 | CCC12CC1C1C(C)N21 | CCC12CC1C1C(C)N12 | false | CCC12CC1C1C(C)C12 | C1C2C1N1CC21 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
17,301 | 3.13023 | 2.44627 | 1.86722 | 0.5038 | 66.62 | -0.2198 | 0.0693 | 0.2892 | 772.0277 | 0.142755 | -363.784607 | -363.777965 | -363.777021 | -363.814813 | 27.366 | OC12CCC1N1CC21 | OC12CCC1N1CC12 | false | CC12CCC1C1CC12 | C1CC2C1C1CN21 | 111.144 | 28.4658 | -0.4223 | 2 | 1 |
15,548 | 3.14891 | 1.96428 | 1.41252 | 2.5409 | 65.62 | -0.2503 | -0.0184 | 0.2319 | 882.4652 | 0.130408 | -383.756148 | -383.748573 | -383.747629 | -383.788552 | 27.803 | OC1C=CCC1C=O | O=CC1CC=CC1O | false | CCC1CCCC1C | C1=CCCC1 | 112.128 | 29.3178 | 0.1223 | 2 | 1 |
26,109 | 4.67762 | 1.07626 | 0.88391 | 4.4619 | 81.32 | -0.1983 | -0.015 | 0.1833 | 1,262.8368 | 0.12485 | -434.113907 | -434.10543 | -434.104486 | -434.148329 | 30.933 | CC(N)=NC1=NC=CO1 | CC(N)=Nc1ncco1 | false | CC(C)CC1CCCC1 | c1cocn1 | 125.131 | 33.4594 | 0.6832 | 3 | 1 |
25,386 | 3.18008 | 1.40041 | 0.97226 | 5.4437 | 73.41 | -0.2512 | -0.1143 | 0.1369 | 1,107.9496 | 0.089585 | -452.771843 | -452.76449 | -452.763545 | -452.804601 | 26.378 | N=C1OC(C=O)=CC=N1 | N=c1nccc(C=O)o1 | false | CCC1CCCC(C)C1 | N=c1nccco1 | 124.099 | 27.7452 | -0.03343 | 4 | 1 |
54,326 | 2.36058 | 1.19714 | 0.92863 | 1.9556 | 76.64 | -0.2526 | -0.0314 | 0.2212 | 1,296.9612 | 0.155694 | -423.044268 | -423.034437 | -423.033493 | -423.080516 | 34.962 | CC(=O)C1(CC=O)CC1 | CC(=O)C1(CC=O)CC1 | true | CCCC1(C(C)C)CC1 | C1CC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
111,129 | 3.33963 | 1.27348 | 1.1706 | 1.8182 | 78.24 | -0.2226 | 0.0797 | 0.3023 | 1,128.3727 | 0.173518 | -403.07921 | -403.071651 | -403.070707 | -403.111316 | 30.697 | OCC1C2CC1C1NC21 | OCC1C2CC1C1NC21 | true | CCC1C2CC1C1CC21 | C1C2CC1C1NC21 | 125.171 | 32.8845 | -0.415 | 2 | 2 |
132,419 | 3.13842 | 1.34184 | 0.94549 | 3.7177 | 79.26 | -0.191 | -0.0278 | 0.1632 | 1,177.3022 | 0.125278 | -442.085971 | -442.078056 | -442.077112 | -442.118371 | 30.319 | CC1=CC=C(F)C(=N)N1 | Cc1ccc(F)c(=N)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1cccc[nH]1 | 126.134 | 31.3424 | 0.94169 | 1 | 2 |
107,615 | 2.41598 | 1.46815 | 1.08198 | 2.4559 | 81.56 | -0.2235 | 0.0646 | 0.2881 | 1,203.7843 | 0.195486 | -404.34179 | -404.332662 | -404.331718 | -404.375239 | 35.233 | CC1CCC2NC12CO | CC1CCC2NC12CO | true | CCC12CC1CCC2C | C1CC2NC2C1 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
130,037 | 3.3346 | 1.66402 | 1.11852 | 1.477 | 70.19 | -0.2366 | -0.0401 | 0.1965 | 998.632 | 0.104059 | -432.86451 | -432.857795 | -432.85685 | -432.895456 | 26.296 | NC1=NCC2=C1ON=C2 | NC1=NCc2cnoc21 | false | CC1CCC2CCCC12 | C1=NCc2cnoc21 | 123.115 | 30.9314 | -0.1065 | 4 | 1 |
96,035 | 3.11861 | 1.09511 | 0.8778 | 3.2728 | 77.42 | -0.2478 | 0.061 | 0.3088 | 1,330.7048 | 0.158034 | -422.991808 | -422.982433 | -422.981489 | -423.027138 | 34.225 | OC1CCOC1CC#C | C#CCC1OCCC1O | false | CCCC1CCCC1C | C1CCOC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
86,165 | 2.66633 | 1.18997 | 0.88439 | 4.5197 | 88.58 | -0.2581 | -0.0393 | 0.2188 | 1,348.5824 | 0.171331 | -366.059432 | -366.050297 | -366.049353 | -366.093312 | 34.18 | CC1CC(C)C(=C1)C#N | CC1C=C(C#N)C(C)C1 | false | CCC1CC(C)CC1C | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
37,916 | 2.69572 | 2.14675 | 1.49654 | 2.9585 | 68.77 | -0.2322 | 0.0287 | 0.2609 | 878.8056 | 0.126459 | -437.834429 | -437.827866 | -437.826922 | -437.865364 | 26.083 | C1N=COC2C3OC1C23 | C1=NCC2OC3C(O1)C23 | false | C1CCC2C3CC(C1)C23 | C1=NCC2OC3C(O1)C23 | 125.127 | 30.383 | -0.1893 | 3 | 0 |
127,467 | 3.56118 | 1.14844 | 0.87876 | 2.1925 | 64.48 | -0.2432 | -0.0028 | 0.2404 | 1,250.3812 | 0.112089 | -491.117124 | -491.108328 | -491.107383 | -491.151268 | 30.23 | CN1N=C(CO)OC1=O | Cn1nc(CO)oc1=O | false | CCC1CC(C)C(C)C1 | O=c1[nH]nco1 | 130.103 | 27.6668 | -1.1344 | 5 | 1 |
81,302 | 2.56975 | 1.5654 | 1.22569 | 1.8086 | 74.81 | -0.2356 | -0.0103 | 0.2253 | 1,064.1792 | 0.160896 | -423.042067 | -423.034268 | -423.033324 | -423.07427 | 30.924 | OC1C2CC1C(=O)CC2 | O=C1CCC2CC1C2O | false | CC1CCC2CC1C2C | O=C1CCC2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
72,514 | 2.79725 | 1.7745 | 1.74838 | 2.2454 | 71.27 | -0.2326 | -0.0123 | 0.2204 | 881.3908 | 0.136878 | -421.814082 | -421.807077 | -421.806132 | -421.844762 | 29.538 | OC12COC(C=C1)C=C2 | OC12C=CC(C=C1)OC2 | false | CC12CCC(CC1)CC2 | C1=CC2C=CC1CO2 | 124.139 | 32.9698 | 0.2423 | 2 | 1 |
42,446 | 4.57923 | 0.80032 | 0.7594 | 5.0387 | 71.96 | -0.2636 | 0.0081 | 0.2718 | 1,485.0339 | 0.12438 | -434.080762 | -434.07174 | -434.070796 | -434.116397 | 31.143 | O=C(NCC#N)N1CC1 | N#CCNC(=O)N1CC1 | false | CCCCC(C)C1CC1 | C1CN1 | 125.131 | 30.5847 | -0.46482 | 2 | 1 |
37,808 | 2.46383 | 2.1378 | 1.6447 | 1.147 | 72.88 | -0.2255 | 0.0791 | 0.3047 | 904.6805 | 0.162951 | -423.021915 | -423.015277 | -423.014333 | -423.052642 | 27.764 | C1CC2C3OC(C1)OC23 | C1CC2OC3C(C1)C3O2 | false | C1CC2CC3C(C1)C3C2 | C1CC2OC3C(C1)C3O2 | 126.155 | 30.875 | 0.9102 | 2 | 0 |
72,271 | 2.72382 | 1.86326 | 1.64385 | 0.5507 | 73.6 | -0.2301 | 0.0773 | 0.3074 | 912.0856 | 0.161382 | -422.994714 | -422.987742 | -422.986798 | -423.025453 | 29.534 | OC12CC3COC1CC23 | OC12CC3COC1CC32 | false | CC12CC3CCC1CC32 | C1OC2CC3C1CC23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
99,609 | 2.18038 | 1.43174 | 1.0087 | 3.2569 | 75.93 | -0.2504 | 0.0266 | 0.277 | 1,236.0773 | 0.157699 | -419.189164 | -419.179306 | -419.178361 | -419.224066 | 35.412 | CNC(C#N)C1(C)CO1 | CNC(C#N)C1(C)CO1 | true | CCC(CC)C1(C)CC1 | C1CO1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
51,052 | 2.45594 | 1.34333 | 1.02353 | 5.9285 | 67.1 | -0.2508 | -0.0545 | 0.1963 | 1,163.1954 | 0.122288 | -475.01251 | -475.003791 | -475.002846 | -475.046691 | 30.624 | O=COC1(CNC1)C=O | O=COC1(C=O)CNC1 | false | CCCC1(CC)CCC1 | C1CNC1 | 129.115 | 28.8137 | -1.2997 | 4 | 1 |
12,136 | 4.74814 | 1.52335 | 1.39728 | 1.422 | 76.31 | -0.2399 | 0.092 | 0.3319 | 970.1523 | 0.165838 | -327.876133 | -327.868585 | -327.867641 | -327.907507 | 29.893 | CC12CC3(CC3)C1N2 | CC12CC3(CC3)C1N2 | true | CC12CC1C1(CC1)C2 | C1CC12CC1NC12 | 109.172 | 31.6127 | 0.9008 | 1 | 1 |
7,966 | 3.17431 | 1.54816 | 1.09776 | 0.1439 | 85.76 | -0.2145 | 0.039 | 0.2534 | 1,166.2272 | 0.19968 | -313.107591 | -313.098416 | -313.097472 | -313.140908 | 34.435 | CC1CC(C)=C(C)C1 | CC1=C(C)CC(C)C1 | false | CC1CC(C)C(C)C1 | C1=CCCC1 | 110.2 | 36.772 | 2.7527 | 0 | 0 |
93,968 | 2.78032 | 1.1902 | 0.87431 | 3.872 | 89.25 | -0.2403 | -0.0483 | 0.192 | 1,356.5998 | 0.181739 | -387.136049 | -387.126538 | -387.125594 | -387.170299 | 35.193 | CC1CCC(C=O)=C1C | CC1=C(C=O)CCC1C | false | CCC1CCC(C)C1C | C1=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
15,849 | 2.66576 | 2.15869 | 1.34217 | 4.2611 | 63.34 | -0.2862 | -0.0023 | 0.2838 | 893.1858 | 0.107047 | -378.735739 | -378.728212 | -378.727268 | -378.767856 | 26.982 | CC1OC(=N)C1C#N | CC1OC(=N)C1C#N | true | CCC1C(C)CC1C | N=C1CCO1 | 110.116 | 27.3767 | 0.52215 | 3 | 1 |
108,330 | 2.6574 | 1.48658 | 1.23418 | 1.5712 | 85.17 | -0.2212 | 0.0797 | 0.301 | 1,137.8962 | 0.195151 | -367.150387 | -367.142067 | -367.141123 | -367.182922 | 33.488 | CCC12CCC1C1NC21 | CCC12CCC1C1NC12 | false | CCC12CCC1C1CC12 | C1CC2C1C1NC21 | 123.199 | 36.1597 | 1.1468 | 1 | 1 |
2,276 | 7.54469 | 1.5135 | 1.36 | 3.0877 | 57.21 | -0.262 | 0.0244 | 0.2864 | 848.8315 | 0.113988 | -324.566568 | -324.559673 | -324.558729 | -324.59848 | 23.473 | N#CCC1COC1 | N#CCC1COC1 | true | CCCC1CCC1 | C1COC1 | 97.117 | 24.539 | 0.54648 | 2 | 0 |
17,741 | 6.57005 | 1.68575 | 1.62768 | 1.8171 | 60.77 | -0.2368 | 0.0799 | 0.3167 | 783.2097 | 0.106762 | -382.407475 | -382.401732 | -382.400787 | -382.437159 | 23.128 | C1OC11C2C3OC2C13 | C1OC12C1C3OC1C32 | false | C1C2C3C1C2C31CC1 | C1OC12C1C3OC1C32 | 110.112 | 24.324 | -0.2176 | 2 | 0 |
129,864 | 5.42112 | 1.28499 | 1.0399 | 3.9544 | 71.98 | -0.1857 | 0.0168 | 0.2024 | 1,061.1866 | 0.104688 | -432.882796 | -432.875877 | -432.874933 | -432.91385 | 27.091 | NC1=CC2=C(O1)C=NN2 | Nc1cc2[nH]ncc2o1 | false | CC1CC2CCCC2C1 | c1cc2[nH]ncc2o1 | 123.115 | 32.7721 | 0.7381 | 3 | 2 |
103,203 | 2.87922 | 1.61647 | 1.32759 | 1.1179 | 81.33 | -0.2367 | 0.0853 | 0.322 | 1,054.9324 | 0.182092 | -387.033002 | -387.024579 | -387.023635 | -387.06565 | 33.289 | COC1(C)C2C3CC1C23 | COC1(C)C2CC3C2C31 | false | CCC1(C)C2CC3C2C31 | C1C2CC3C1C23 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
82,594 | 2.25901 | 2.0425 | 1.59338 | 2.1611 | 73.43 | -0.2411 | 0.0607 | 0.3019 | 940.1357 | 0.160324 | -422.976354 | -422.96878 | -422.967836 | -423.008305 | 30.174 | CC1C2OC3C(O)C1C23 | CC1C2OC3C(O)C1C23 | true | CC1C2CC3C(C)C1C23 | C1C2CC3OC1C23 | 126.155 | 30.8118 | 0.0104 | 2 | 1 |
55,983 | 3.23913 | 1.07583 | 0.84496 | 3.9396 | 73.12 | -0.2351 | -0.0391 | 0.196 | 1,331.0652 | 0.147098 | -439.135233 | -439.126256 | -439.125312 | -439.16997 | 32.909 | NC(=O)CC1CCC1=O | NC(=O)CC1CCC1=O | true | CC(C)CC1CCC1C | O=C1CCC1 | 127.143 | 31.5424 | -0.1591 | 2 | 1 |
110,598 | 3.58042 | 1.01287 | 0.99034 | 1.1722 | 82.73 | -0.2036 | 0.0768 | 0.2804 | 1,319.4297 | 0.181666 | -387.004724 | -386.995797 | -386.994852 | -387.038303 | 34.817 | CC12CC1C1C(CO)C21 | CC12CC1C1C(CO)C12 | false | CCC1C2C3CC3(C)C12 | C1C2C1C1CC21 | 124.183 | 33.7698 | 0.8807 | 1 | 1 |
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