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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
24,674 | 4.44255 | 1.14146 | 0.97898 | 3.1557 | 77.13 | -0.1814 | 0.0291 | 0.2106 | 1,203.0412 | 0.136627 | -418.001461 | -417.993297 | -417.992353 | -418.034735 | 30.563 | C1CC1N=C1NC=CO1 | c1coc(=NC2CC2)[nH]1 | false | C1CCC(CC2CC2)C1 | c1coc(=NC2CC2)[nH]1 | 124.143 | 31.6437 | 0.6708 | 2 | 1 |
70,259 | 3.5232 | 1.18055 | 1.01242 | 1.4972 | 81.62 | -0.233 | 0.0353 | 0.2683 | 1,223.5484 | 0.158138 | -385.849036 | -385.840458 | -385.839514 | -385.881966 | 33.519 | CC12CC1CC(O2)C#C | C#CC1CC2CC2(C)O1 | false | CCC1CC2CC2(C)C1 | C1CC2CC2O1 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
59,167 | 2.40003 | 1.31655 | 1.09502 | 1.5976 | 85.5 | -0.2484 | 0.0707 | 0.3192 | 1,257.2549 | 0.205063 | -388.264645 | -388.254986 | -388.254041 | -388.29898 | 37.196 | CC(C)C1C2CC(O)C12 | CC(C)C1C2CC(O)C21 | false | CC(C)C1C2CC(C)C21 | C1CC2CC12 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
45,443 | 2.54753 | 1.74115 | 1.72246 | 4.3454 | 66.81 | -0.249 | 0.007 | 0.2561 | 905.7259 | 0.139192 | -459.009826 | -459.002976 | -459.002032 | -459.041095 | 27.039 | O=C1OC2CCC1OC2 | O=C1OC2CCC1OC2 | true | CC1CC2CCC1CC2 | O=C1OC2CCC1OC2 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
113,616 | 3.03296 | 0.80439 | 0.68102 | 4.3438 | 85 | -0.2491 | -0.0548 | 0.1943 | 1,620.9308 | 0.133116 | -421.776549 | -421.766863 | -421.765919 | -421.812453 | 33.17 | COC1CC1C#CC=O | COC1CC1C#CC=O | true | CCCCC1CC1CC | C1CC1 | 124.139 | 32.744 | 0.2236 | 2 | 0 |
46,181 | 1.86923 | 1.65965 | 1.30366 | 3.558 | 75.37 | -0.2465 | 0.0142 | 0.2607 | 1,051.7887 | 0.098275 | -399.489216 | -399.48039 | -399.479446 | -399.522743 | 32.266 | O=C1NCC1(C#C)C#C | C#CC1(C#C)CNC1=O | false | CCC1(CC)CCC1C | O=C1CCN1 | 119.123 | 33.1087 | -0.631 | 1 | 1 |
85,896 | 2.63539 | 1.39178 | 1.23198 | 1.996 | 81 | -0.2287 | 0.0685 | 0.2972 | 1,147.8196 | 0.194063 | -404.335425 | -404.326387 | -404.325443 | -404.368303 | 36.086 | CC1(C)CC(O)C2CN12 | CC1(C)CC(O)C2CN21 | false | CC1CC(C)(C)C2CC12 | C1CC2CN2C1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
10,812 | 4.95753 | 1.59861 | 1.26929 | 4.7743 | 60.03 | -0.2414 | 0.0054 | 0.2469 | 903.3883 | 0.108766 | -415.901652 | -415.89459 | -415.893646 | -415.933128 | 26.222 | NC1=NCC(=O)OC1 | NC1=NCC(=O)OC1 | true | CC1CCC(C)CC1 | O=C1CN=CCO1 | 114.104 | 27.4484 | -1.0996 | 4 | 1 |
125,864 | 3.3079 | 1.71721 | 1.20156 | 3.2848 | 75.84 | -0.2351 | -0.0278 | 0.2072 | 998.5266 | 0.127682 | -396.96219 | -396.955283 | -396.954339 | -396.993525 | 26.703 | CC1C=CN2N=CN=C12 | CC1C=Cn2ncnc21 | false | CC1CCC2CCCC12 | C1=Cn2ncnc2C1 | 121.143 | 33.767 | 0.8659 | 3 | 0 |
70,447 | 2.98566 | 1.23114 | 1.0174 | 2.3824 | 75.42 | -0.2469 | 0.0787 | 0.3256 | 1,215.0044 | 0.157911 | -422.968613 | -422.960117 | -422.959173 | -423.002044 | 31.993 | CC12OC1CC2C1CO1 | CC12OC1CC2C1CO1 | true | CC12CC1CC2C1CC1 | C1OC1C1CC2OC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
74,180 | 2.37943 | 1.64413 | 1.07761 | 4.91 | 80.58 | -0.2323 | -0.0455 | 0.1867 | 1,130.723 | 0.148715 | -401.966478 | -401.958472 | -401.957528 | -401.999163 | 30.739 | CC1=CC(=O)CC2NC12 | CC1=CC(=O)CC2NC12 | true | CC1CC(C)C2CC2C1 | O=C1C=CC2NC2C1 | 123.155 | 34.0927 | 0.2459 | 2 | 1 |
117,035 | 2.93073 | 0.92229 | 0.85336 | 2.1366 | 64.55 | -0.2583 | -0.111 | 0.1473 | 1,413.412 | 0.108328 | -494.935154 | -494.925234 | -494.92429 | -494.972179 | 32.26 | CCOC(=O)C(=O)C=O | CCOC(=O)C(=O)C=O | true | CCCC(C)C(C)CC | 130.099 | 27.704 | -0.6825 | 4 | 0 | |
47,635 | 2.40453 | 1.65325 | 1.13878 | 5.8648 | 73.26 | -0.2271 | -0.071 | 0.1561 | 1,066.7641 | 0.124709 | -437.901004 | -437.892995 | -437.892051 | -437.934457 | 29.588 | O=C1CNCC=CC1=O | O=C1C=CCNCC1=O | false | CC1CCCCCC1C | O=C1C=CCNCC1=O | 125.127 | 32.0237 | -0.716 | 3 | 1 |
65,335 | 3.85501 | 1.03292 | 0.94434 | 5.3318 | 74.16 | -0.2593 | 0.0279 | 0.2873 | 1,247.0016 | 0.135664 | -417.97662 | -417.967869 | -417.966925 | -418.010163 | 32.39 | NC1(CC1C#N)C1CO1 | N#CC1CC1(N)C1CO1 | false | CCC1CC1(C)C1CC1 | C1CC1C1CO1 | 124.143 | 30.3784 | -0.37382 | 3 | 1 |
106,387 | 3.29575 | 1.46079 | 1.27301 | 1.467 | 78.12 | -0.2257 | 0.0847 | 0.3104 | 1,062.8878 | 0.172649 | -403.082462 | -403.074889 | -403.073944 | -403.114412 | 30.856 | COC12CC(C1)C1NC21 | COC12CC(C1)C1NC12 | false | CCC12CC(C1)C1CC12 | C1C2CC1C1NC21 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
117,171 | 2.63374 | 0.87936 | 0.70139 | 1.5714 | 80.6 | -0.2573 | 0.0332 | 0.2905 | 1,675.4316 | 0.191983 | -441.496226 | -441.485123 | -441.484179 | -441.533325 | 39.164 | CCOC(=N)C(C)CO | CCOC(=N)C(C)CO | true | CCCC(C)C(C)CC | 131.175 | 35.6025 | 0.62857 | 3 | 2 | |
36,247 | 4.53514 | 1.09686 | 1.04999 | 4.9363 | 71.32 | -0.2508 | 0.0343 | 0.285 | 1,138.5409 | 0.12504 | -400.691636 | -400.684466 | -400.683522 | -400.723915 | 27.534 | N#CCC1C2C3OC1C23 | N#CCC1C2OC3C1C23 | false | CCCC1C2CC3C1C23 | C1C2OC3C1C23 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
101,448 | 2.31326 | 1.24108 | 1.00993 | 2.9112 | 81.95 | -0.2331 | 0.0727 | 0.3058 | 1,326.4056 | 0.203566 | -425.40143 | -425.390885 | -425.389941 | -425.43759 | 37.784 | COC(C)C1COC1C | COC(C)C1COC1C | true | CCC(C)C1CCC1C | C1COC1 | 130.187 | 35.375 | 1.0562 | 2 | 0 |
66,408 | 2.35076 | 1.54557 | 1.30482 | 2.0685 | 73.63 | -0.2417 | 0.001 | 0.2427 | 1,024.6906 | 0.111163 | -416.728951 | -416.72059 | -416.719646 | -416.761802 | 31.638 | OC12C(NC1=N)C2C#C | C#CC1C2NC(=N)C12O | false | CCC1C2CC(C)C12C | N=C1NC2CC12 | 122.127 | 31.9232 | -1.07043 | 2 | 3 |
23,824 | 4.16138 | 2.03375 | 1.36611 | 1.2035 | 52.97 | -0.2675 | -0.1032 | 0.1642 | 777.4902 | 0.061837 | -450.902794 | -450.896949 | -450.896005 | -450.933129 | 21.238 | FC1=NC(=N)NN=N1 | N=c1nc(F)nn[nH]1 | false | CC1CCCC(C)C1 | N=c1ncnn[nH]1 | 115.071 | 19.9904 | -1.18173 | 4 | 2 |
2,806 | 4.06387 | 2.01892 | 1.53352 | 1.6859 | 59.8 | -0.2573 | 0.0669 | 0.3241 | 820.6642 | 0.14827 | -346.831175 | -346.82354 | -346.822596 | -346.862823 | 28.084 | OCC1CCC1O | OCC1CCC1O | true | CCC1CCC1C | C1CCC1 | 102.133 | 25.8166 | -0.2504 | 2 | 2 |
115,041 | 2.32001 | 1.60005 | 1.07368 | 4.4689 | 66.18 | -0.2488 | -0.0194 | 0.2294 | 1,110.7281 | 0.123136 | -475.028649 | -475.020106 | -475.019162 | -475.062777 | 29.654 | COC1OC=NC1C=O | COC1OC=NC1C=O | true | CCC1CCCC1CC | C1=NCCO1 | 129.115 | 30.226 | -0.4151 | 4 | 0 |
113,622 | 1.96576 | 1.54975 | 1.01011 | 3.1919 | 80.1 | -0.2612 | -0.0548 | 0.2064 | 1,215.2626 | 0.147195 | -398.118322 | -398.10906 | -398.108116 | -398.152812 | 33.32 | CCC1CN1C(=N)C#N | CCC1CN1C(=N)C#N | true | CCC(C)C1CC1CC | C1CN1 | 123.159 | 34.1247 | 0.58145 | 2 | 1 |
70,821 | 2.35638 | 1.69308 | 1.46267 | 2.5013 | 75.67 | -0.2238 | 0.0725 | 0.2962 | 1,020.0808 | 0.15644 | -422.949128 | -422.940283 | -422.939339 | -422.98181 | 34.263 | CC12CC3(O)C1OC23C | CC12CC3(O)C1OC23C | true | CC12CC3(C)C1CC23C | C1C2C3OC2C13 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
41,574 | 2.91953 | 1.79897 | 1.74509 | 1.7317 | 72.09 | -0.2519 | 0.0758 | 0.3277 | 896.1478 | 0.163416 | -423.016459 | -423.010083 | -423.009138 | -423.047109 | 26.928 | C1CC2C1C1COC2O1 | C1OC2OC1C1CCC21 | false | C1CC2CC1C1CCC21 | C1OC2OC1C1CCC21 | 126.155 | 30.827 | 0.7677 | 2 | 0 |
76,319 | 2.18046 | 1.50609 | 1.28015 | 1.7189 | 71.5 | -0.2495 | -0.0328 | 0.2168 | 1,103.4226 | 0.156307 | -460.168082 | -460.158252 | -460.157308 | -460.202217 | 36.371 | CC1(C)C(O)C(O)C1=O | CC1(C)C(=O)C(O)C1O | false | CC1C(C)C(C)(C)C1C | O=C1CCC1 | 130.143 | 30.8016 | -0.6829 | 3 | 2 |
86,849 | 3.5245 | 1.15967 | 0.93267 | 5.0656 | 67.13 | -0.2692 | -0.0104 | 0.2588 | 1,202.5929 | 0.113357 | -453.999804 | -453.991448 | -453.990504 | -454.033488 | 29.077 | CN1CC(OC1=O)C#N | CN1CC(C#N)OC1=O | false | CCC1CC(C)C(C)C1 | O=C1NCCO1 | 126.115 | 28.512 | -0.03942 | 3 | 0 |
131,742 | 2.00508 | 1.71138 | 0.95693 | 3.8931 | 65.65 | -0.2552 | -0.0619 | 0.1933 | 1,140.993 | 0.102102 | -470.006312 | -469.99826 | -469.997315 | -470.039768 | 28.148 | OCC1=NNN=C1C=O | O=Cc1n[nH]nc1CO | false | CCC1CCCC1CC | c1cn[nH]n1 | 127.103 | 27.693 | -0.8905 | 4 | 2 |
18,088 | 4.91219 | 1.10495 | 1.06723 | 1.952 | 67.65 | -0.2339 | 0.074 | 0.3079 | 1,152.0041 | 0.153603 | -384.881737 | -384.873713 | -384.872769 | -384.914916 | 29.263 | OCCC1C2COC12 | OCCC1C2COC12 | true | CCCC1C2CCC12 | C1OC2CC12 | 114.144 | 28.4228 | 0.0136 | 2 | 1 |
126,229 | 1.9559 | 1.76504 | 1.00028 | 4.1764 | 79.35 | -0.2049 | 0.0095 | 0.2144 | 1,212.8589 | 0.159993 | -415.396663 | -415.387075 | -415.386131 | -415.431383 | 34.188 | CCC1=C(N)N=NN1C | CCc1c(N)nnn1C | false | CCC1C(C)CCC1C | c1c[nH]nn1 | 126.163 | 34.7934 | -0.0403 | 4 | 1 |
33,997 | 3.35836 | 1.36073 | 1.14363 | 1.5912 | 83.81 | -0.2303 | 0.0163 | 0.2467 | 1,104.2706 | 0.147913 | -364.758622 | -364.750662 | -364.749718 | -364.790852 | 31.513 | C#CC12CN1CC=CC2 | C#CC12CC=CCN1C2 | false | CCC12CCCCC1C2 | C1=CCN2CC2C1 | 119.167 | 36.894 | 0.6339 | 1 | 0 |
76,243 | 2.69949 | 1.33163 | 1.05968 | 1.9285 | 74.93 | -0.2481 | -0.0336 | 0.2145 | 1,151.1735 | 0.132587 | -421.794401 | -421.784841 | -421.783896 | -421.828765 | 34.619 | CC1C(O)C(=O)C1C#C | C#CC1C(=O)C(O)C1C | false | CCC1C(C)C(C)C1C | O=C1CCC1 | 124.139 | 32.5008 | -0.1845 | 2 | 1 |
86,913 | 5.3084 | 0.69161 | 0.67668 | 2.2064 | 84 | -0.2305 | 0.0781 | 0.3086 | 1,726.8016 | 0.193926 | -404.29958 | -404.290262 | -404.289318 | -404.334503 | 35.007 | OC1CC(CN2CC2)C1 | OC1CC(CN2CC2)C1 | true | CC1CC(CC2CC2)C1 | C1CC(CN2CC2)C1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
42,500 | 6.46953 | 0.62977 | 0.57806 | 3.9839 | 66.03 | -0.3151 | -0.1026 | 0.2125 | 1,731.5305 | 0.08625 | -452.744311 | -452.73503 | -452.734086 | -452.780173 | 30.108 | O=C(COCC#N)C#N | N#CCOCC(=O)C#N | false | CCCCCC(C)CC | 124.099 | 27.052 | -0.38074 | 4 | 0 | |
85,334 | 2.07808 | 1.59517 | 1.05074 | 5.463 | 84.37 | -0.2097 | -0.0217 | 0.188 | 1,207.0324 | 0.171415 | -403.203836 | -403.194769 | -403.193825 | -403.23742 | 34.472 | CC1CC(=O)C=C(C)N1 | CC1=CC(=O)CC(C)N1 | false | CC1CC(C)CC(C)C1 | O=C1C=CNCC1 | 125.171 | 35.9787 | 0.8411 | 2 | 1 |
130,169 | 3.38917 | 1.57396 | 1.08366 | 1.9043 | 78.28 | -0.1896 | 0.0028 | 0.1925 | 1,059.8174 | 0.128055 | -396.952259 | -396.945026 | -396.944082 | -396.983537 | 28.825 | NC1=NNC2=C1C=CC2 | Nc1n[nH]c2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2cn[nH]c2C1 | 121.143 | 35.7381 | 0.5612 | 2 | 2 |
106,308 | 3.48605 | 1.14348 | 1.06034 | 1.9578 | 78.32 | -0.2498 | 0.0721 | 0.3219 | 1,212.5062 | 0.183029 | -424.214924 | -424.206206 | -424.205262 | -424.247857 | 34.587 | OCC12CC(O)(C1)CC2 | OCC12CCC(O)(C1)C2 | false | CCC12CCC(C)(C1)C2 | C1CC2CC1C2 | 128.171 | 32.9366 | 0.2838 | 2 | 2 |
17,324 | 2.85492 | 2.48043 | 1.76749 | 2.6696 | 60.01 | -0.2178 | 0.061 | 0.2787 | 768.9333 | 0.118588 | -399.693901 | -399.687171 | -399.686227 | -399.724294 | 27.191 | OC1C2C3NC3C12O | OC1C2C3NC3C12O | true | CC1C2C3CC3C12C | C1C2C1C1NC21 | 113.116 | 25.1583 | -1.9378 | 3 | 3 |
88,338 | 4.27494 | 0.82234 | 0.79373 | 0.5967 | 80.5 | -0.2358 | -0.0287 | 0.2072 | 1,492.0875 | 0.147684 | -435.269728 | -435.260529 | -435.259584 | -435.304301 | 33.107 | CN1CC1C(=O)NC=N | CN1CC1C(=O)NC=N | true | CCCC(C)C1CC1C | C1CN1 | 127.147 | 33.3444 | -0.97633 | 3 | 2 |
47,223 | 2.26895 | 2.16819 | 1.29658 | 3.2554 | 75.79 | -0.236 | 0.0025 | 0.2385 | 977.8195 | 0.138014 | -417.985059 | -417.977735 | -417.976791 | -418.016808 | 28.632 | N=C1OCC=CC2CN12 | N=C1OCC=CC2CN12 | true | CC1CCCCC2CC12 | N=C1OCC=CC2CN12 | 124.143 | 33.3127 | 0.19177 | 2 | 1 |
40,741 | 3.61263 | 1.11408 | 0.99102 | 1.7615 | 82.12 | -0.2376 | 0.0749 | 0.3125 | 1,269.4584 | 0.183768 | -387.037308 | -387.029236 | -387.028292 | -387.070734 | 31.379 | C1CC1C1CC2OCC12 | C1CC1C1CC2OCC21 | false | C1CC2C1CC2C1CC1 | C1CC1C1CC2OCC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
62,639 | 2.76483 | 1.68833 | 1.23067 | 1.5351 | 87.11 | -0.2208 | 0.0945 | 0.3153 | 1,104.9591 | 0.192544 | -367.128036 | -367.118939 | -367.117994 | -367.161359 | 35.559 | CC1(C)C2C3CC2(C)N13 | CC1(C)C2C3CC2(C)N31 | false | CC1(C)C2C3CC2(C)C31 | C1C2C3CN2C13 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
60,273 | 3.59023 | 0.8648 | 0.74335 | 0.9593 | 89.74 | -0.2376 | 0.0778 | 0.3153 | 1,647.7986 | 0.228574 | -389.51151 | -389.501089 | -389.500145 | -389.54882 | 38.252 | CC(C)OC1CCCC1 | CC(C)OC1CCCC1 | true | CC(C)CC1CCCC1 | C1CCCC1 | 128.215 | 38.477 | 2.354 | 1 | 0 |
73,588 | 2.2281 | 2.1182 | 1.56884 | 2.0543 | 66.03 | -0.2325 | 0.0564 | 0.2889 | 907.3785 | 0.136241 | -458.913441 | -458.906154 | -458.90521 | -458.944876 | 29.048 | OC12CCOC1C1OC21 | OC12CCOC1C1OC12 | false | CC12CCCC1C1CC12 | C1CC2C(O1)C1OC21 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
8,186 | 2.56707 | 2.14407 | 1.5743 | 0.2159 | 82.46 | -0.2378 | 0.0877 | 0.3255 | 961.0775 | 0.199357 | -313.053683 | -313.04488 | -313.043936 | -313.085933 | 34.458 | CC1(C)C2CCC12C | CC1(C)C2CCC21C | false | CC1(C)C2CCC21C | C1CC2CC12 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
91,505 | 2.69114 | 1.83991 | 1.5163 | 1.1494 | 68.2 | -0.2533 | 0.016 | 0.2693 | 914.5392 | 0.136177 | -458.818555 | -458.8116 | -458.810656 | -458.84955 | 28.735 | OC1CC2OC11COC21 | OC1CC2OC13COC23 | false | CC1CC2CC13CCC23 | C1CC23COC2C1O3 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
71,207 | 2.38576 | 2.03457 | 1.6384 | 3.2689 | 70.93 | -0.2267 | -0.0183 | 0.2084 | 903.1291 | 0.136442 | -421.796731 | -421.789559 | -421.788615 | -421.828086 | 28.475 | CC12CC3C(OC13)C2=O | CC12CC3C(OC31)C2=O | false | CC1C2CC3C2CC13C | O=C1C2CC3C1OC23 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
22,961 | 2.45817 | 1.03333 | 0.76988 | 0.6173 | 80.7 | -0.2435 | -0.0002 | 0.2433 | 1,514.4436 | 0.168506 | -440.225466 | -440.215518 | -440.214574 | -440.261349 | 35.563 | CCOC1CCC1=NO | CCOC1CCC1=NO | true | CCCC1CCC1CC | N=C1CCC1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
56,086 | 7.4469 | 0.54056 | 0.50639 | 4.3529 | 73.96 | -0.2888 | -0.0568 | 0.2319 | 1,971.3725 | 0.088053 | -452.768482 | -452.759161 | -452.758217 | -452.805683 | 31.156 | NC(=O)OCC#CC#N | N#CC#CCOC(N)=O | false | CCCCCCC(C)C | 124.099 | 28.9244 | -0.39132 | 3 | 1 | |
108,098 | 2.71638 | 1.5462 | 1.32783 | 1.846 | 67.41 | -0.2303 | 0.0525 | 0.2828 | 1,007.0871 | 0.135644 | -458.876125 | -458.868295 | -458.867351 | -458.908297 | 30.652 | OCC12CC3OC1C23O | OCC12CC3OC1C32O | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 128.127 | 27.7466 | -1.1191 | 3 | 2 |
99,626 | 2.19524 | 1.30263 | 1.03092 | 2.4375 | 81.63 | -0.2359 | 0.0415 | 0.2774 | 1,262.4912 | 0.168562 | -403.072737 | -403.062807 | -403.061863 | -403.107917 | 36.783 | CC1CN1C(CO)C#C | C#CC(CO)N1CC1C | false | CCC(CC)C1CC1C | C1CN1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
85,237 | 2.75392 | 1.54795 | 1.13732 | 3.5784 | 72.37 | -0.2441 | 0.0198 | 0.2639 | 1,090.5734 | 0.14807 | -439.120155 | -439.111815 | -439.110871 | -439.152636 | 32.521 | CC1NC(=O)C2(O)CC12 | CC1NC(=O)C2(O)CC12 | true | CC1CC(C)C2(C)CC12 | O=C1NCC2CC12 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
44,731 | 2.46699 | 1.72751 | 1.20884 | 4.107 | 70.25 | -0.2685 | 0.0009 | 0.2695 | 1,010.4106 | 0.112117 | -420.598364 | -420.590793 | -420.589849 | -420.630839 | 28.632 | O=C1OC2CC(C#C)C12 | C#CC1CC2OC(=O)C12 | false | CCC1CC2CC(C)C12 | O=C1OC2CCC12 | 122.123 | 30.31 | 0.1811 | 2 | 0 |
41,557 | 3.34164 | 1.91494 | 1.71497 | 2.7603 | 69.28 | -0.2287 | 0.0706 | 0.2992 | 841.2693 | 0.138704 | -421.760382 | -421.754413 | -421.753469 | -421.790518 | 25.245 | C1OC2C3C4OC(C34)C12 | C1OC2C1C1OC3C2C13 | false | C1CC2C1C1CC3C2C13 | C1OC2C1C1OC3C2C13 | 124.139 | 28.871 | 0.0284 | 2 | 0 |
68,474 | 2.66433 | 1.64736 | 1.24695 | 1.3508 | 82.64 | -0.2338 | 0.0184 | 0.2522 | 1,073.7097 | 0.184414 | -387.087989 | -387.080033 | -387.079089 | -387.119797 | 32.852 | OC12CC(C1)CCC=C2 | OC12C=CCCC(C1)C2 | false | CC12CCCCC(C1)C2 | C1=CC2CC(CC1)C2 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
82,647 | 1.98944 | 1.76402 | 1.55523 | 0.9386 | 74.66 | -0.2135 | 0.0668 | 0.2803 | 1,023.6637 | 0.157491 | -422.959028 | -422.950341 | -422.949397 | -422.991728 | 33.504 | CC1C2OC3C2(C)C13O | CC1C2OC3C2(C)C13O | true | CC1C2CC3C1(C)C23C | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
12,411 | 2.73389 | 1.91786 | 1.38704 | 1.6231 | 77.16 | -0.2561 | 0.0624 | 0.3185 | 1,001.5931 | 0.202174 | -350.233783 | -350.225464 | -350.22452 | -350.265782 | 32.963 | CC1CCCCC1O | CC1CCCCC1O | true | CC1CCCCC1C | C1CCCCC1 | 114.188 | 33.6388 | 1.5574 | 1 | 1 |
46,064 | 3.344 | 1.12738 | 1.0938 | 1.9419 | 74.64 | -0.2466 | -0.0253 | 0.2213 | 1,194.4535 | 0.159135 | -423.032568 | -423.024174 | -423.023229 | -423.066741 | 31.32 | O=C1COC(C1)C1CC1 | O=C1COC(C2CC2)C1 | false | CC1CCC(C2CC2)C1 | O=C1COC(C2CC2)C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
13,742 | 3.21787 | 1.67511 | 1.36993 | 6.3442 | 63.18 | -0.2639 | 0.0002 | 0.2641 | 913.4036 | 0.107458 | -378.757932 | -378.750055 | -378.749111 | -378.790634 | 28.256 | NC(=O)C1CC1C#N | N#CC1CC1C(N)=O | false | CCC1CC1C(C)C | C1CC1 | 110.116 | 26.4044 | -0.36862 | 2 | 1 |
133,456 | 4.97373 | 1.04089 | 0.86535 | 2.9753 | 63.19 | -0.2639 | -0.0956 | 0.1684 | 1,203.9688 | 0.088648 | -494.031011 | -494.023506 | -494.022562 | -494.063906 | 26.852 | OCC1=NC=C(F)N=N1 | OCc1ncc(F)nn1 | false | CCC1CCC(C)CC1 | c1cnncn1 | 129.094 | 25.7078 | -0.497 | 4 | 1 |
116,640 | 2.65972 | 0.85321 | 0.67397 | 3.4853 | 82.47 | -0.2569 | 0.0041 | 0.261 | 1,638.3863 | 0.11943 | -400.653088 | -400.642815 | -400.641871 | -400.68963 | 35.385 | COC=NC(C#C)C#C | C#CC(C#C)N=COC | false | CCCCC(CC)CC | 121.139 | 36.955 | 0.2961 | 2 | 0 | |
94,255 | 2.1662 | 1.44102 | 1.31177 | 2.5963 | 75.4 | -0.2514 | -0.045 | 0.2064 | 1,083.2437 | 0.133732 | -421.7886 | -421.779717 | -421.778773 | -421.821995 | 33.385 | OC1CCC1(C=O)C#C | C#CC1(C=O)CCC1O | false | CCC1(CC)CCC1C | C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
77,447 | 1.90429 | 1.51441 | 1.42754 | 3.6693 | 77.31 | -0.2312 | -0.0079 | 0.2233 | 1,105.9572 | 0.156497 | -423.021959 | -423.012412 | -423.011468 | -423.055806 | 35.496 | CC1C2(C)CC(=O)C12O | CC1C2(C)CC(=O)C12O | true | CC1CC2(C)C(C)C12C | O=C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
46,720 | 3.07721 | 1.73249 | 1.28589 | 2.5139 | 72.53 | -0.2414 | -0.0236 | 0.2178 | 972.4877 | 0.137845 | -421.796473 | -421.789617 | -421.788673 | -421.829037 | 26.843 | O=C1COC2C3CC2C13 | O=C1COC2C3CC2C13 | true | CC1CCC2C3CC2C13 | O=C1COC2C3CC2C13 | 124.139 | 29.834 | 0.2202 | 2 | 0 |
13,142 | 3.87961 | 1.223 | 1.02536 | 2.1783 | 72.08 | -0.244 | 0.0779 | 0.3219 | 1,211.9981 | 0.175185 | -386.118699 | -386.109452 | -386.108507 | -386.153605 | 32.394 | CCOC1COC1C | CCOC1COC1C | true | CCCC1CCC1C | C1COC1 | 116.16 | 30.828 | 0.8102 | 2 | 0 |
17,283 | 5.50515 | 1.00298 | 0.93147 | 2.1394 | 68.64 | -0.2569 | 0.0786 | 0.3355 | 1,251.2655 | 0.15279 | -384.893663 | -384.885375 | -384.884431 | -384.927117 | 30.317 | OC1CC1CC1CO1 | OC1CC1CC1CO1 | true | CC1CC1CC1CC1 | C1CC1CC1CO1 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
14,306 | 2.98977 | 1.98452 | 1.75493 | 1.2832 | 70.26 | -0.214 | 0.0685 | 0.2824 | 862.2535 | 0.166948 | -365.040577 | -365.032979 | -365.032035 | -365.072067 | 29.772 | CC1C2CC(O)CN12 | CC1C2CC(O)CN12 | true | CC1CC2C(C)C2C1 | C1CC2CN2C1 | 113.16 | 30.5798 | -0.1763 | 2 | 1 |
58,040 | 1.91288 | 1.38311 | 0.96596 | 1.872 | 80.47 | -0.2545 | 0.0383 | 0.2928 | 1,317.7403 | 0.179154 | -424.196821 | -424.186061 | -424.185117 | -424.232376 | 40.084 | CC(O)C(C#C)C(C)O | C#CC(C(C)O)C(C)O | false | CCC(C(C)C)C(C)C | 128.171 | 35.6846 | -0.0026 | 2 | 2 | |
37,776 | 3.36653 | 1.73181 | 1.30094 | 1.6791 | 79.52 | -0.2211 | -0.0425 | 0.1786 | 960.7416 | 0.138973 | -384.626976 | -384.62064 | -384.619695 | -384.657451 | 26.574 | O1C2C3C=CC=CC2C13 | C1=CC2C3OC2C3C=C1 | false | C1CCC2C3CC2C3C1 | C1=CC2C3OC2C3C=C1 | 120.151 | 33.921 | 1.1258 | 1 | 0 |
29,859 | 4.69652 | 1.20564 | 0.98074 | 1.9943 | 80.95 | -0.1826 | 0.0418 | 0.2244 | 1,203.5731 | 0.150017 | -401.973702 | -401.965798 | -401.964854 | -402.006298 | 29.818 | CN1C=C2CCOC2=C1 | Cn1cc2c(c1)OCC2 | false | CC1CC2CCCC2C1 | c1[nH]cc2c1CCO2 | 123.155 | 34.612 | 0.96 | 2 | 0 |
52,479 | 5.40799 | 0.55323 | 0.52604 | 0.2024 | 107.74 | -0.2152 | 0.0008 | 0.216 | 2,156.5813 | 0.156814 | -348.710285 | -348.699908 | -348.698964 | -348.747629 | 36.517 | CC#CC#CC1(C)CC1 | CC#CC#CC1(C)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 118.179 | 38.567 | 1.8132 | 0 | 0 |
19,287 | 3.29695 | 1.69467 | 1.36295 | 1.3289 | 74.27 | -0.2472 | 0.0604 | 0.3075 | 993.0171 | 0.177008 | -348.975512 | -348.96717 | -348.966225 | -349.008146 | 31.768 | CCC1C2CC2C1O | CCC1C(O)C2CC12 | false | CCC1C(C)C2CC12 | C1CC2CC12 | 112.172 | 31.3848 | 1.0232 | 1 | 1 |
95,597 | 2.30961 | 1.69602 | 1.02091 | 5.7547 | 69.12 | -0.2548 | -0.0748 | 0.1799 | 1,134.3085 | 0.135609 | -459.015707 | -459.007236 | -459.006292 | -459.049621 | 30.882 | CC1CCOC(=O)C1=O | CC1CCOC(=O)C1=O | true | CC1CCCC(C)C1C | O=C1CCCOC1=O | 128.127 | 29.747 | 0.1385 | 3 | 0 |
118,676 | 3.04396 | 0.84942 | 0.82062 | 0.7038 | 75 | -0.2285 | 0.054 | 0.2825 | 1,500.6427 | 0.179535 | -461.329348 | -461.318556 | -461.317612 | -461.365306 | 39.07 | CC1(CCO)C(O)C1O | CC1(CCO)C(O)C1O | true | CCCC1(C)C(C)C1C | C1CC1 | 132.159 | 31.8234 | -0.8895 | 3 | 3 |
93,326 | 2.05217 | 1.66018 | 1.14149 | 3.4907 | 74.11 | -0.239 | -0.0277 | 0.2113 | 1,102.9927 | 0.134235 | -421.815975 | -421.807105 | -421.80616 | -421.849692 | 33.07 | OC1CCC(=O)C1C#C | C#CC1C(=O)CCC1O | false | CCC1C(C)CCC1C | O=C1CCCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
113,736 | 2.57902 | 1.09159 | 0.90418 | 1.6892 | 80.33 | -0.235 | 0.0183 | 0.2533 | 1,373.5316 | 0.170489 | -399.299581 | -399.289586 | -399.288642 | -399.335093 | 35.984 | CCN1CC1C(N)C#N | CCN1CC1C(N)C#N | true | CCC(C)C1CC1CC | C1CN1 | 125.175 | 34.6234 | -0.45862 | 3 | 1 |
37,059 | 3.18859 | 1.69425 | 1.45039 | 1.5644 | 78.8 | -0.2315 | 0.014 | 0.2455 | 959.2916 | 0.162387 | -385.887499 | -385.880677 | -385.879733 | -385.918257 | 28.551 | C1C23COCC12C=CC3 | C1=CC23COCC2(C1)C3 | false | C1CC23CCCC2(C1)C3 | C1=CC23COCC2(C1)C3 | 122.167 | 34.059 | 1.353 | 1 | 0 |
68,471 | 2.83286 | 1.6952 | 1.29486 | 2.2738 | 79.79 | -0.2396 | 0.0299 | 0.2695 | 1,036.6717 | 0.172653 | -403.150587 | -403.142719 | -403.141775 | -403.182664 | 31.361 | CC12CC(C1)COC=N2 | CC12CC(COC=N1)C2 | false | CC12CCCCC(C1)C2 | C1=NC2CC(CO1)C2 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
93,443 | 3.00799 | 1.39888 | 0.98803 | 3.195 | 72.24 | -0.2547 | -0.0106 | 0.2441 | 1,161.6628 | 0.13774 | -455.210996 | -455.202805 | -455.201861 | -455.243986 | 30.647 | CC1COC(=N)NC1=O | CC1COC(=N)NC1=O | true | CC1CCC(C)C(C)C1 | N=C1NC(=O)CCO1 | 128.131 | 30.9854 | -0.29633 | 3 | 2 |
94,388 | 2.79287 | 1.29621 | 1.18283 | 0.2139 | 89.9 | -0.2333 | 0.0307 | 0.264 | 1,201.8542 | 0.206993 | -351.163399 | -351.154822 | -351.153877 | -351.196369 | 34.293 | CC1CCC11CC=CC1 | CC1CCC12CC=CC2 | false | CC1CCC12CCCC2 | C1=CCC2(C1)CCC2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
57,470 | 2.40042 | 1.38388 | 1.10572 | 3.5183 | 83.41 | -0.2362 | 0.037 | 0.2732 | 1,224.8937 | 0.19252 | -404.385742 | -404.375726 | -404.374782 | -404.420837 | 37.445 | CC(C)(C)N1CCC1=O | CC(C)(C)N1CCC1=O | true | CC1CCC1C(C)(C)C | O=C1CCN1 | 127.187 | 36.083 | 1.0172 | 1 | 0 |
73,343 | 2.54599 | 1.89872 | 1.49122 | 3.0335 | 71.22 | -0.2413 | -0.0013 | 0.24 | 929.2565 | 0.137054 | -421.829794 | -421.822539 | -421.821595 | -421.861169 | 29.153 | OC12CCC3C(C13)C2=O | O=C1C2C3CCC1(O)C32 | false | CC1C2C3CCC1(C)C32 | O=C1C2CCC3C1C23 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
11,578 | 3.92415 | 1.13267 | 0.9341 | 0.9467 | 68.42 | -0.2314 | 0.0615 | 0.2929 | 1,245.5178 | 0.164037 | -402.150508 | -402.141388 | -402.140444 | -402.184659 | 32.948 | OCC(O)CN1CC1 | OCC(O)CN1CC1 | true | CCC(C)CC1CC1 | C1CN1 | 117.148 | 29.5326 | -1.3448 | 3 | 2 |
116,610 | 3.3357 | 0.99418 | 0.84416 | 2.2078 | 77.45 | -0.2559 | 0.0043 | 0.2602 | 1,414.6537 | 0.146215 | -439.05122 | -439.042267 | -439.041323 | -439.086152 | 31.964 | CCN=C1OCC11CO1 | CCN=C1OCC12CO2 | false | CCCC1CCC12CC2 | N=C1OCC12CO2 | 127.143 | 32.611 | 0.204 | 3 | 0 |
24,977 | 4.72995 | 1.27696 | 1.02323 | 3.4041 | 68.65 | -0.214 | 0.0256 | 0.2396 | 1,100.3408 | 0.115395 | -453.938796 | -453.931726 | -453.930782 | -453.970559 | 26.74 | N=C1OC2=C(CNC2)O1 | N=c1oc2c(o1)CNC2 | false | CC1CC2CCCC2C1 | N=c1oc2c(o1)CNC2 | 126.115 | 27.3724 | -0.04473 | 4 | 2 |
96,281 | 2.07197 | 1.70148 | 1.01317 | 3.6231 | 77.36 | -0.2544 | 0.0224 | 0.2768 | 1,201.2139 | 0.171889 | -440.29189 | -440.283209 | -440.282265 | -440.325351 | 32.979 | CC1CCOCC(=N)O1 | CC1CCOCC(=N)O1 | true | CC1CCCCC(C)C1 | N=C1COCCCO1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
25,444 | 5.17092 | 1.09674 | 0.90483 | 5.3589 | 71.71 | -0.2553 | -0.0778 | 0.1775 | 1,166.2094 | 0.090809 | -452.814323 | -452.807248 | -452.806303 | -452.846345 | 25.835 | O=CN1C=CC(=O)N=C1 | O=Cn1ccc(=O)nc1 | false | CCC1CCC(C)CC1 | O=c1cc[nH]cn1 | 124.099 | 30.6455 | -0.7184 | 4 | 0 |
33,657 | 2.93932 | 1.50193 | 1.49865 | 3.5333 | 73.45 | -0.2646 | 0.0078 | 0.2725 | 955.1712 | 0.126259 | -400.715193 | -400.70845 | -400.707506 | -400.746308 | 26.816 | N#CC12C3CC1OC2C3 | N#CC12C3CC1OC2C3 | true | CCC12C3CC1CC2C3 | C1C2CC3OC1C23 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
90,032 | 2.99082 | 1.08727 | 0.94499 | 1.6111 | 85.55 | -0.2541 | 0.077 | 0.3312 | 1,353.0341 | 0.205491 | -388.273423 | -388.26417 | -388.263226 | -388.307182 | 36.323 | CC1CCC11CC(O)C1 | CC1CCC12CC(O)C2 | false | CC1CC2(CCC2C)C1 | C1CC2(C1)CCC2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
63,557 | 2.47859 | 1.47736 | 1.13781 | 2.3387 | 81.57 | -0.2289 | -0.0224 | 0.2065 | 1,157.1506 | 0.169177 | -403.13789 | -403.128563 | -403.127618 | -403.171643 | 35.198 | CC1(C)CC11NCC1=O | CC1(C)CC12NCC2=O | false | CC1CCC12CC2(C)C | O=C1CNC12CC2 | 125.171 | 34.1387 | 0.3274 | 2 | 1 |
63,592 | 2.89383 | 1.34761 | 1.19457 | 0.9022 | 71.33 | -0.2339 | 0.0723 | 0.3061 | 1,112.3441 | 0.158032 | -460.140771 | -460.13196 | -460.131016 | -460.174512 | 33.195 | CC1(O)CC11COCO1 | CC1(O)CC12COCO2 | false | CC1(C)CC12CCCC2 | C1OCC2(CC2)O1 | 130.143 | 29.8758 | -0.1158 | 3 | 1 |
54,918 | 4.78417 | 0.84671 | 0.80776 | 4.8439 | 77.45 | -0.2599 | -0.0297 | 0.2302 | 1,430.1269 | 0.146713 | -401.977774 | -401.968593 | -401.967649 | -402.012818 | 32.655 | CC(=O)C1CC(C1)C#N | CC(=O)C1CC(C#N)C1 | false | CCC1CC(C(C)C)C1 | C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
57,474 | 2.56562 | 1.3988 | 1.12516 | 3.3484 | 70.71 | -0.2742 | 0.0049 | 0.2792 | 1,144.528 | 0.15732 | -460.19676 | -460.18743 | -460.186486 | -460.230628 | 34.931 | CC(C)(O)C1COC1=O | CC(C)(O)C1COC1=O | true | CC1CCC1C(C)(C)C | O=C1CCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
85,891 | 1.95249 | 1.48911 | 1.047 | 4.2116 | 79.3 | -0.2371 | -0.0144 | 0.2227 | 1,245.2591 | 0.179417 | -424.230897 | -424.220808 | -424.219864 | -424.265802 | 37.484 | CC1CC(C)(O)C1C=O | CC1CC(C)(O)C1C=O | true | CCC1C(C)CC1(C)C | C1CCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
105,604 | 2.21945 | 1.49912 | 1.28145 | 4.1738 | 71.55 | -0.2377 | -0.0322 | 0.2055 | 1,076.9792 | 0.134093 | -455.122443 | -455.113209 | -455.112265 | -455.156519 | 32.944 | COC1(CNC1=N)C=O | COC1(C=O)CNC1=N | false | CCC1(CC)CCC1C | N=C1CCN1 | 128.131 | 31.5334 | -0.84903 | 3 | 2 |
26,413 | 4.22775 | 0.94061 | 0.84542 | 1.1432 | 77.97 | -0.2052 | 0.0254 | 0.2306 | 1,407.8516 | 0.158488 | -423.049536 | -423.040662 | -423.039717 | -423.083435 | 33.258 | CC(C)OC1=COC=C1 | CC(C)Oc1ccoc1 | false | CC(C)CC1CCCC1 | c1ccoc1 | 126.155 | 34.472 | 2.0668 | 2 | 0 |
5,725 | 4.86451 | 2.15156 | 1.52888 | 2.9176 | 67.1 | -0.1811 | 0.0515 | 0.2326 | 793.3102 | 0.122294 | -362.689234 | -362.683111 | -362.682167 | -362.719442 | 23.795 | C1CN2C=CC=C2O1 | c1cc2n(c1)CCO2 | false | C1CC2CCCC2C1 | c1cc2n(c1)CCO2 | 109.128 | 29.927 | 0.8805 | 2 | 0 |
26,733 | 3.26825 | 1.27859 | 0.92435 | 2.706 | 76.31 | -0.2034 | -0.0328 | 0.1706 | 1,193.4457 | 0.123931 | -437.942992 | -437.934356 | -437.933411 | -437.976158 | 31.521 | CC1=C(O)C=CN1C=O | Cc1c(O)ccn1C=O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 125.127 | 32.9823 | 0.54042 | 3 | 1 |
61,585 | 4.27984 | 0.81178 | 0.76103 | 1.4026 | 87 | -0.2232 | 0.0862 | 0.3095 | 1,591.2911 | 0.205293 | -384.399398 | -384.389752 | -384.388807 | -384.434518 | 36.199 | CC(CN1CC1)N1CC1 | CC(CN1CC1)N1CC1 | true | CC(CC1CC1)C1CC1 | C1CN1CCN1CC1 | 126.203 | 37.475 | 0.0061 | 2 | 0 |
9,999 | 3.28497 | 1.47045 | 1.06718 | 5.129 | 59.26 | -0.2773 | -0.0582 | 0.2191 | 1,022.3802 | 0.079459 | -418.453958 | -418.445713 | -418.444769 | -418.487352 | 27.707 | O=COC(C=O)C#C | C#CC(C=O)OC=O | false | CCCC(CC)CC | 112.084 | 25.834 | -0.6399 | 3 | 0 |
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