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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
26,960 | 3.0538 | 1.39892 | 1.03996 | 2.5135 | 76.88 | -0.1885 | 0.0394 | 0.2279 | 1,141.5273 | 0.138598 | -414.187885 | -414.179818 | -414.178873 | -414.220811 | 30.504 | NC1=C(N=CN1)N1CC1 | Nc1[nH]cnc1N1CC1 | false | CC1CCCC1C1CC1 | c1nc(N2CC2)c[nH]1 | 124.147 | 35.2131 | -0.1881 | 3 | 2 |
83,144 | 2.04559 | 1.88536 | 1.47934 | 2.6033 | 77.29 | -0.2374 | 0.0172 | 0.2545 | 1,016.833 | 0.159566 | -419.202071 | -419.193478 | -419.192534 | -419.234861 | 32.612 | CN1C2COC(=N)C12C | CN1C2COC(=N)C21C | false | CC1CCC2C(C)C12C | N=C1OCC2NC12 | 126.159 | 33.6347 | 0.06657 | 3 | 1 |
83,532 | 2.19042 | 1.916 | 1.30744 | 0.7977 | 77.8 | -0.2304 | 0.0649 | 0.2954 | 1,053.7226 | 0.182519 | -424.193679 | -424.185085 | -424.184141 | -424.225994 | 34.565 | CC1(C)C2COC1C2O | CC1(C)C2COC1C2O | true | CC1C2CCC1C2(C)C | C1OC2CC1C2 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
128,844 | 5.89666 | 0.70103 | 0.66495 | 3.0035 | 74.49 | -0.249 | 0.009 | 0.2581 | 1,682.4203 | 0.149025 | -435.282661 | -435.27377 | -435.272825 | -435.317905 | 30.846 | COCCC1=NNC=N1 | COCCc1nc[nH]n1 | false | CCCCC1CCCC1 | c1nc[nH]n1 | 127.147 | 31.9627 | -0.0064 | 3 | 1 |
62,096 | 3.41996 | 0.78643 | 0.67993 | 4.0046 | 78.19 | -0.2404 | -0.0234 | 0.217 | 1,653.6696 | 0.167831 | -440.324416 | -440.313538 | -440.312594 | -440.362258 | 36.634 | CN(CCC=O)C(C)=O | CC(=O)N(C)CCC=O | false | CCCCC(C)C(C)C | 129.159 | 33.992 | 0.0537 | 2 | 0 | |
36,545 | 3.81161 | 0.95848 | 0.89135 | 3.9043 | 77.27 | -0.2275 | 0.0457 | 0.2732 | 1,346.9574 | 0.136487 | -417.982654 | -417.973974 | -417.973029 | -418.017265 | 31.479 | C#CCN=C1NCCO1 | C#CCN=C1NCCO1 | true | CCCCC1CCCC1 | N=C1NCCO1 | 124.143 | 35.0897 | -0.4046 | 2 | 1 |
10,613 | 2.4804 | 1.73284 | 1.20424 | 2.0534 | 70.83 | -0.2549 | 0.0802 | 0.3351 | 1,079.8625 | 0.174833 | -386.127997 | -386.118463 | -386.117519 | -386.162224 | 34.516 | CCC1(CO)OC1C | CCC1(CO)OC1C | true | CCC1(CC)CC1C | C1CO1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
37,709 | 2.85811 | 2.33329 | 2.14824 | 1.0289 | 64.92 | -0.2248 | 0.0738 | 0.2985 | 751.588 | 0.12858 | -437.847677 | -437.84236 | -437.841415 | -437.877049 | 23.381 | C1C2OC3C4C(C3O2)N14 | C1C2OC3C(O2)C2C3N12 | false | C1C2CC3C1C1C(C2)C31 | C1C2OC3C(O2)C2C3N12 | 125.127 | 27.816 | -0.8235 | 3 | 0 |
86,094 | 2.45569 | 1.29645 | 0.98309 | 4.276 | 85.38 | -0.2526 | 0.0045 | 0.2571 | 1,277.9877 | 0.171067 | -366.056212 | -366.047011 | -366.046067 | -366.090132 | 34.328 | CC1CC(C)=CC1C#N | CC1=CC(C#N)C(C)C1 | false | CCC1CC(C)CC1C | C1=CCCC1 | 121.183 | 36.641 | 2.11228 | 1 | 0 |
29,067 | 2.69168 | 1.68767 | 1.05371 | 2.9499 | 85.36 | -0.2131 | -0.0664 | 0.1467 | 1,067.6183 | 0.114652 | -416.81928 | -416.811924 | -416.810979 | -416.851594 | 28.249 | OC1=CC=CN=CC1=N | N=c1cncccc1O | false | CC1CCCCCC1C | N=c1ccccnc1 | 122.127 | 31.7565 | 0.26667 | 3 | 2 |
131,912 | 4.23071 | 1.18065 | 0.92368 | 6.9098 | 72.71 | -0.2226 | -0.0699 | 0.1527 | 1,156.4736 | 0.089429 | -489.828048 | -489.820534 | -489.81959 | -489.860316 | 27.731 | NC1=CC=C(O1)N(=O)=O | Nc1ccc([N+](=O)[O-])o1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 128.087 | 29.7748 | 0.77 | 4 | 1 |
56,238 | 3.21928 | 0.91037 | 0.82876 | 4.965 | 74.12 | -0.1895 | 0.0191 | 0.2087 | 1,413.0892 | 0.147449 | -472.417424 | -472.407539 | -472.406594 | -472.452723 | 36.259 | NC(=[NH2+])CNCC([O-])=O | NC(=[NH2+])CNCC(=O)[O-] | false | CC(C)CCCC(C)C | 131.135 | 28.9965 | -4.5578 | 3 | 3 | |
13,253 | 7.88734 | 0.79934 | 0.75949 | 1.2446 | 65.83 | -0.243 | -0.0314 | 0.2116 | 1,428.3298 | 0.140999 | -400.962919 | -400.954443 | -400.953499 | -400.997468 | 28.808 | O=CCNC1COC1 | O=CCNC1COC1 | true | CCCCC1CCC1 | C1COC1 | 115.132 | 28.6737 | -0.8263 | 3 | 1 |
99,157 | 4.00787 | 0.82299 | 0.7251 | 0.3657 | 69.48 | -0.2511 | 0.0034 | 0.2545 | 1,550.1209 | 0.145412 | -476.21809 | -476.20798 | -476.207035 | -476.255055 | 34.984 | NCC(=O)OC1CC1O | NCC(=O)OC1CC1O | true | CCC(C)CC1CC1C | C1CC1 | 131.131 | 29.5582 | -1.3785 | 4 | 2 |
63,868 | 2.32135 | 1.61362 | 1.28917 | 1.063 | 75.67 | -0.2442 | 0.0154 | 0.2596 | 1,048.4486 | 0.132439 | -421.755023 | -421.746154 | -421.74521 | -421.788004 | 34.159 | CC1(O)CC2OC12C#C | C#CC12OC1CC2(C)O | false | CCC12CC1CC2(C)C | C1CC2OC12 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
41,520 | 3.01204 | 1.6591 | 1.12715 | 2.9179 | 80.68 | -0.2237 | -0.0092 | 0.2146 | 1,071.1962 | 0.150968 | -398.13577 | -398.128309 | -398.127364 | -398.167783 | 28.626 | C1CC2=NCCN=CN12 | C1=NCCN=C2CCN12 | false | C1CCC2CCC2CC1 | C1=NCCN=C2CCN12 | 123.159 | 36.984 | 0.1325 | 3 | 0 |
53,552 | 4.45484 | 0.82103 | 0.76042 | 1.9296 | 83.51 | -0.2306 | 0.0548 | 0.2854 | 1,551.0438 | 0.157512 | -385.824302 | -385.814911 | -385.813967 | -385.860647 | 33.519 | CC#CCC12CC1CO2 | CC#CCC12CC1CO2 | true | CCCCC12CCC1C2 | C1OC2CC12 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
1,267 | 6.77332 | 1.0256 | 0.94819 | 1.5467 | 62.29 | -0.2595 | 0.0272 | 0.2867 | 1,202.0457 | 0.122717 | -345.613895 | -345.605137 | -345.604193 | -345.648135 | 29.684 | CC(O)C#CCO | CC(O)C#CCO | true | CCCCC(C)C | 100.117 | 26.5426 | -0.6371 | 2 | 2 | |
105,525 | 2.0836 | 1.52631 | 1.09448 | 1.871 | 74.12 | -0.2503 | 0.0609 | 0.3112 | 1,200.1005 | 0.179799 | -461.322694 | -461.312477 | -461.311533 | -461.358204 | 36.973 | COC1(COC1)C(C)O | COC1(C(C)O)COC1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
61,681 | 3.54362 | 0.82125 | 0.7612 | 3.8939 | 84.41 | -0.238 | 0.0333 | 0.2713 | 1,583.1177 | 0.194365 | -404.364221 | -404.35444 | -404.353496 | -404.40009 | 35.144 | CN(CC1CCC1)C=O | CN(C=O)CC1CCC1 | false | CCC(C)CC1CCC1 | C1CCC1 | 127.187 | 36.035 | 0.8747 | 1 | 0 |
19,405 | 3.16412 | 2.13265 | 1.60439 | 2.3386 | 67.75 | -0.2339 | 0.0761 | 0.31 | 848.1416 | 0.141762 | -363.789825 | -363.782599 | -363.781655 | -363.820974 | 27.941 | CC1N2CC2C11CO1 | CC1N2CC2C12CO2 | false | CC1C2CC2C12CC2 | C1C2N1CC21CO1 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
10,010 | 3.33821 | 1.48257 | 1.03315 | 4.7906 | 71.05 | -0.243 | -0.0457 | 0.1973 | 1,075.2866 | 0.104601 | -378.704613 | -378.695796 | -378.694851 | -378.738857 | 30.044 | CN=C(NC=O)C#C | C#CC(=NC)NC=O | false | CCCC(CC)CC | 110.116 | 31.3917 | -0.6061 | 2 | 1 | |
88,518 | 2.16844 | 1.54472 | 1.17548 | 1.193 | 72.28 | -0.2527 | -0.0305 | 0.2221 | 1,116.2929 | 0.145948 | -439.048983 | -439.039986 | -439.039042 | -439.083065 | 32.682 | CC1OC1C1(CN1)C=O | CC1OC1C1(C=O)CN1 | false | CCC1(C2CC2C)CC1 | C1NC1C1CO1 | 127.143 | 31.1327 | -0.6854 | 3 | 1 |
75,867 | 3.01562 | 1.41122 | 0.97294 | 3.0387 | 75.13 | -0.2286 | -0.0732 | 0.1555 | 1,144.8598 | 0.123563 | -437.94575 | -437.937247 | -437.936303 | -437.979215 | 30.489 | CN1C(=O)CC=C1C=O | CN1C(=O)CC=C1C=O | true | CCC1CCC(C)C1C | O=C1CC=CN1 | 125.127 | 31.534 | -0.0687 | 2 | 0 |
96,801 | 2.4536 | 1.47502 | 0.92689 | 3.583 | 79.42 | -0.2237 | -0.0511 | 0.1726 | 1,206.6091 | 0.124614 | -434.133825 | -434.124765 | -434.123821 | -434.168321 | 32.527 | CN=C1NC(=O)C=C1N | CN=C1NC(=O)C=C1N | true | CCC1CC(C)CC1C | N=C1C=CC(=O)N1 | 125.131 | 33.7721 | -1.0129 | 3 | 2 |
77,602 | 1.8031 | 1.65713 | 1.59282 | 0.1737 | 90.84 | -0.2193 | 0.0244 | 0.2437 | 1,121.4437 | 0.205053 | -351.168982 | -351.159526 | -351.158582 | -351.202136 | 37.152 | CC1C2(C)CC=CC12C | CC1C2(C)C=CCC12C | false | CC1C2(C)CCCC12C | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
36,496 | 4.15107 | 1.07436 | 0.93686 | 6.6252 | 72.87 | -0.2579 | 0.042 | 0.2999 | 1,227.2889 | 0.137626 | -417.997315 | -417.989489 | -417.988544 | -418.030298 | 29.161 | N#CCC1OCC2NC12 | N#CCC1OCC2NC21 | false | CCCC1CCC2CC12 | C1OCC2NC12 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
109,457 | 2.37744 | 1.4861 | 1.01523 | 2.7643 | 74.23 | -0.2321 | 0.0237 | 0.2558 | 1,190.9871 | 0.146088 | -439.071004 | -439.061957 | -439.061013 | -439.105036 | 32.991 | COC1C(=O)NC11CC1 | COC1C(=O)NC12CC2 | false | CCC1C(C)CC12CC2 | O=C1CC2(CC2)N1 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
5,633 | 3.30977 | 1.79845 | 1.17377 | 1.8679 | 59.24 | -0.2065 | 0.0304 | 0.2369 | 947.827 | 0.106854 | -419.684732 | -419.677011 | -419.676066 | -419.717257 | 27.777 | OCC1=COC=C1O | OCc1cocc1O | false | CCC1CCCC1C | c1ccoc1 | 114.1 | 26.2956 | 0.4775 | 3 | 2 |
76,932 | 2.24053 | 1.20908 | 1.01147 | 3.8493 | 72.2 | -0.2642 | -0.0482 | 0.216 | 1,216.5769 | 0.121652 | -437.887808 | -437.878387 | -437.877443 | -437.922153 | 33.47 | CC1(C#N)C(O)C1C=O | CC1(C#N)C(O)C1C=O | true | CCC1C(C)C1(C)CC | C1CC1 | 125.127 | 29.2808 | -0.29412 | 3 | 1 |
44,355 | 3.53163 | 1.61765 | 1.35266 | 1.9191 | 71.85 | -0.2489 | 0.0219 | 0.2709 | 952.6536 | 0.139151 | -417.975138 | -417.968519 | -417.967575 | -418.006275 | 26.962 | N=C1CC2C3C(CN23)O1 | N=C1CC2C3C(CN23)O1 | true | CC1CC2CC3C(C1)C23 | N=C1CC2C3C(CN23)O1 | 124.143 | 31.4987 | -0.18103 | 3 | 1 |
125,705 | 3.09119 | 1.47149 | 1.00319 | 4.8315 | 69.58 | -0.2538 | -0.0575 | 0.1963 | 1,107.5463 | 0.10067 | -470.013133 | -470.005166 | -470.004222 | -470.046135 | 29.079 | CC1=NOC(=N)C(=O)N1 | Cc1noc(=N)c(=O)[nH]1 | false | CC1CCC(C)C(C)C1 | N=c1onc[nH]c1=O | 127.103 | 27.7154 | -0.84921 | 4 | 2 |
73,147 | 2.61755 | 1.58277 | 1.38277 | 2.2932 | 78.21 | -0.2166 | 0.0686 | 0.2852 | 1,044.2361 | 0.17028 | -403.085392 | -403.077039 | -403.076095 | -403.11842 | 32.385 | CC12CCN1CC21CO1 | CC12CCN1CC21CO1 | true | CC12CCC1CC21CC1 | C1CN2CC3(CO3)C12 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
46,164 | 4.89266 | 1.01361 | 0.86648 | 2.1511 | 66.55 | -0.2736 | 0.0095 | 0.2831 | 1,235.6944 | 0.114827 | -454.003045 | -453.995091 | -453.994147 | -454.036179 | 28.551 | O=C1NCC(CO1)C#N | N#CC1CNC(=O)OC1 | false | CCC1CCC(C)CC1 | O=C1NCCCO1 | 126.115 | 28.4537 | -0.13402 | 3 | 1 |
57,453 | 2.83979 | 1.25842 | 1.17434 | 1.4933 | 84.64 | -0.2333 | 0.076 | 0.3093 | 1,213.6851 | 0.204114 | -388.253785 | -388.244332 | -388.243387 | -388.287367 | 37.282 | CC(C)(C)C1OC2CC12 | CC(C)(C)C1OC2CC21 | false | CC(C)(C)C1CC2CC21 | C1OC2CC12 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
59,159 | 2.70349 | 1.33916 | 1.18202 | 3.5068 | 75.99 | -0.2367 | -0.0057 | 0.231 | 1,136.7177 | 0.158133 | -423.014419 | -423.005677 | -423.004732 | -423.04818 | 33.384 | CC(O)C1C2CC(=O)C12 | CC(O)C1C2CC(=O)C21 | false | CC(C)C1C2CC(C)C21 | O=C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
27,069 | 3.17315 | 1.35004 | 1.00619 | 1.3636 | 69.54 | -0.2038 | -0.0338 | 0.17 | 1,116.0083 | 0.112683 | -453.983335 | -453.975105 | -453.97416 | -454.016578 | 29.752 | NC1=C(CC=O)N=CO1 | Nc1ocnc1CC=O | false | CCCC1CCCC1C | c1cocn1 | 126.115 | 30.6834 | -0.0018 | 4 | 1 |
91,715 | 2.62247 | 1.54445 | 1.45223 | 2.4347 | 77.3 | -0.2151 | -0.012 | 0.2031 | 1,026.6555 | 0.173748 | -403.169223 | -403.161718 | -403.160774 | -403.201011 | 30.56 | CC1CC2CN1CC2=O | CC1CC2CN1CC2=O | true | CC1CC2CC1CC2C | O=C1CN2CCC1C2 | 125.171 | 34.149 | 0.2795 | 2 | 0 |
47,168 | 2.43507 | 1.99258 | 1.13327 | 3.4266 | 75.77 | -0.2079 | 0.0159 | 0.2238 | 1,041.2672 | 0.139084 | -418.043692 | -418.036171 | -418.035227 | -418.075787 | 28.738 | O=C1NCC=C2CCN12 | O=C1NCC=C2CCN12 | true | CC1CCCC2CCC12 | O=C1NCC=C2CCN12 | 124.143 | 32.8047 | 0.2992 | 1 | 1 |
64,407 | 2.33404 | 1.59268 | 1.2744 | 1.706 | 84.28 | -0.2559 | 0.0782 | 0.3341 | 1,134.5881 | 0.206625 | -388.30199 | -388.293135 | -388.292191 | -388.334797 | 35.478 | CC1(C)CCCC2OC12 | CC1(C)CCCC2OC21 | false | CC1(C)CCCC2CC21 | C1CCC2OC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
61,943 | 5.4877 | 0.58776 | 0.55335 | 0.195 | 91.55 | -0.2582 | 0.0502 | 0.3084 | 1,971.9084 | 0.178613 | -349.896387 | -349.885482 | -349.884538 | -349.932954 | 39.563 | CC(CCC#C)CC#C | C#CCCC(C)CC#C | false | CCCCC(C)CCC | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
132,733 | 2.32582 | 1.78144 | 1.01592 | 3.6417 | 75.48 | -0.2255 | -0.0052 | 0.2203 | 1,102.8441 | 0.125296 | -442.099228 | -442.091279 | -442.090334 | -442.131331 | 30.696 | CC1=C(N)C(F)=CN=C1 | Cc1cncc(F)c1N | false | CC1CCCC(C)C1C | c1ccncc1 | 126.134 | 33.3444 | 1.11132 | 2 | 1 |
116,306 | 2.16377 | 1.29803 | 0.89782 | 2.8182 | 75.1 | -0.2406 | 0.0764 | 0.3171 | 1,341.0595 | 0.181828 | -461.344239 | -461.334312 | -461.333368 | -461.380148 | 35.027 | COC1COCC1CO | COC1COCC1CO | true | CCC1CCCC1CC | C1CCOC1 | 132.159 | 32.1918 | -0.3599 | 3 | 1 |
95,142 | 2.17618 | 1.91171 | 1.49137 | 4.6923 | 70.71 | -0.2356 | -0.0112 | 0.2244 | 964.2476 | 0.149474 | -439.074466 | -439.066788 | -439.065844 | -439.106496 | 30.213 | OC1CCC2NC1C2=O | O=C1C2CCC(O)C1N2 | false | CC1CCC2CC1C2C | O=C1C2CCCC1N2 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
91,735 | 2.94402 | 1.33088 | 1.25661 | 1.2955 | 83.92 | -0.2572 | 0.0793 | 0.3365 | 1,146.4332 | 0.208653 | -388.317216 | -388.308948 | -388.308003 | -388.349578 | 33.901 | CC1CC2CC1CC2O | CC1CC2CC1CC2O | true | CC1CC2CC1CC2C | C1CC2CCC1C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
37,949 | 3.36493 | 1.72625 | 1.31938 | 2.3135 | 69.35 | -0.2372 | 0.0062 | 0.2434 | 933.4012 | 0.126497 | -437.808919 | -437.80229 | -437.801346 | -437.840557 | 25.832 | C1OC=NC2C3OC2C13 | C1=NC2C3OC2C3CO1 | false | C1CCC2C3CC2C3C1 | C1=NC2C3OC2C3CO1 | 125.127 | 30.383 | -0.1893 | 3 | 0 |
110,060 | 1.8973 | 1.71075 | 1.02207 | 1.4964 | 81.41 | -0.2445 | 0.0645 | 0.309 | 1,255.6038 | 0.205862 | -425.433047 | -425.423222 | -425.422278 | -425.468163 | 36.952 | COC1C(C)CCC1O | COC1C(C)CCC1O | true | CCC1C(C)CCC1C | C1CCCC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
68,745 | 2.59958 | 1.75488 | 1.22788 | 3.4939 | 73.75 | -0.2385 | -0.0678 | 0.1708 | 1,031.7791 | 0.133944 | -421.843404 | -421.834849 | -421.833905 | -421.876224 | 32.114 | CC12OC1(C)C(=O)C=C2 | CC12C=CC(=O)C1(C)O2 | false | CC1CCC2(C)CC12C | O=C1C=CC2OC12 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
6,437 | 3.43569 | 1.43747 | 1.22509 | 0.6528 | 81.34 | -0.2522 | 0.0583 | 0.3105 | 1,089.6158 | 0.175097 | -311.836593 | -311.827666 | -311.826722 | -311.869522 | 34.206 | CC1CC(C)(C1)C#C | C#CC1(C)CC(C)C1 | false | CCC1(C)CC(C)C1 | C1CCC1 | 108.184 | 35.338 | 2.0558 | 0 | 0 |
37,901 | 3.24035 | 2.17112 | 1.74372 | 2.056 | 66.46 | -0.2392 | 0.0607 | 0.3 | 797.0792 | 0.127857 | -437.78938 | -437.783791 | -437.782846 | -437.819042 | 24.176 | C1OC2OC3C4NC13C24 | C1OC2OC3C4NC13C24 | true | C1CC23CC4C2CC1C43 | C1OC2OC3C4NC13C24 | 125.127 | 27.7577 | -0.9181 | 3 | 1 |
19,192 | 3.79652 | 1.99502 | 1.79295 | 1.572 | 56.67 | -0.2349 | -0.0378 | 0.197 | 754.8435 | 0.107951 | -419.649944 | -419.6436 | -419.642656 | -419.680267 | 24.75 | OC1C2COC1C2=O | O=C1C2COC1C2O | false | CC1C2CCC1C2C | O=C1C2COC1C2 | 114.1 | 24.2438 | -1.055 | 3 | 1 |
24,104 | 7.5482 | 0.79773 | 0.72472 | 6.583 | 69.3 | -0.2174 | 0.013 | 0.2304 | 1,437.9602 | 0.102378 | -432.900215 | -432.892326 | -432.891381 | -432.933957 | 27.872 | N#CCOC1=CNC=N1 | N#CCOc1c[nH]cn1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 123.115 | 29.6957 | 0.31208 | 3 | 1 |
44,163 | 3.86129 | 1.01382 | 0.99436 | 1.9997 | 75.12 | -0.2485 | -0.0314 | 0.2171 | 1,221.4925 | 0.12279 | -400.677058 | -400.6689 | -400.667956 | -400.710484 | 30.654 | O=C1CN2C(CC#C)C12 | C#CCC1C2C(=O)CN12 | false | CCCC1C2CC(C)C12 | O=C1CN2CC12 | 121.139 | 32.739 | -0.3548 | 2 | 0 |
105,121 | 2.35986 | 1.21447 | 0.96024 | 3.7582 | 84.39 | -0.264 | 0.005 | 0.2689 | 1,277.9347 | 0.145626 | -364.788874 | -364.779327 | -364.778383 | -364.823216 | 35.149 | CCC1(CC1C#N)C#C | C#CC1(CC)CC1C#N | false | CCC1CC1(CC)CC | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
1,355 | 4.04236 | 2.23226 | 2.08954 | 1.2861 | 66.51 | -0.2594 | 0.068 | 0.3274 | 754.8611 | 0.172177 | -310.94266 | -310.935106 | -310.934161 | -310.974251 | 29.035 | CC1(O)CCCC1 | CC1(O)CCCC1 | true | CC1(C)CCCC1 | C1CCCC1 | 100.161 | 29.0918 | 1.3114 | 1 | 1 |
103,758 | 2.55464 | 1.20445 | 0.97384 | 1.4518 | 82.71 | -0.2429 | 0.071 | 0.3139 | 1,330.1853 | 0.202536 | -425.401823 | -425.390928 | -425.389984 | -425.437025 | 40.509 | COC1(C)CC1(C)CO | COC1(C)CC1(C)CO | true | CCC1(C)CC1(C)CC | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
57,496 | 4.05342 | 0.67313 | 0.66442 | 1.1982 | 101.21 | -0.24 | -0.0105 | 0.2295 | 1,792.9809 | 0.17838 | -349.918983 | -349.908167 | -349.907223 | -349.954588 | 40.373 | CC(C)(C)CC#CC#C | C#CC#CCC(C)(C)C | false | CCCCCC(C)(C)C | 120.195 | 40.681 | 2.0592 | 0 | 0 | |
88,168 | 2.40673 | 1.4222 | 1.0773 | 1.9649 | 78.44 | -0.2449 | 0.0616 | 0.3066 | 1,211.494 | 0.181995 | -424.22647 | -424.217294 | -424.216349 | -424.260423 | 34.954 | CC1OC11CCCC1O | CC1OC12CCCC2O | false | CC1CCCC12CC2C | C1CCC2(C1)CO2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
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 |
22,675 | 4.30811 | 0.84776 | 0.73503 | 0.8032 | 79.56 | -0.24 | 0.0093 | 0.2493 | 1,535.0503 | 0.169977 | -440.252208 | -440.242805 | -440.24186 | -440.286869 | 34.574 | COC1CCC(C1)=NO | COC1CCC(=NO)C1 | false | CCC1CCC(CC)C1 | N=C1CCCC1 | 129.159 | 33.8695 | 1.0155 | 3 | 1 |
103,958 | 2.64041 | 1.31832 | 1.08555 | 2.1069 | 78.49 | -0.2369 | 0.0608 | 0.2977 | 1,201.3698 | 0.181646 | -424.187884 | -424.178632 | -424.177688 | -424.221342 | 36.079 | CC1C2CC(O)(CO)C12 | CC1C2CC(O)(CO)C12 | true | CCC1(C)CC2C(C)C21 | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
34,817 | 5.00916 | 1.09019 | 1.00606 | 2.0902 | 80.83 | -0.2412 | 0.0436 | 0.2848 | 1,185.6571 | 0.136296 | -380.721414 | -380.713766 | -380.712821 | -380.753327 | 30.358 | C#CC1C2NC1C21NC1 | C#CC1C2NC1C21CN1 | false | CCC1C2CC1C21CC1 | C1C2NC1C21CN1 | 120.155 | 33.7684 | -1.0682 | 2 | 2 |
126,421 | 5.10225 | 0.81741 | 0.74796 | 1.8352 | 79.33 | -0.2344 | 0.0186 | 0.2531 | 1,551.5076 | 0.160453 | -419.233644 | -419.224372 | -419.223428 | -419.268886 | 33.407 | CCC1=NNC(CO)=C1 | CCc1cc(CO)[nH]n1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 126.159 | 33.8885 | 0.4644 | 2 | 2 |
107,441 | 3.01011 | 1.38532 | 1.18018 | 1.9545 | 73.88 | -0.2573 | 0.0759 | 0.3332 | 1,098.1786 | 0.160187 | -422.997587 | -422.98974 | -422.988796 | -423.029888 | 31.076 | OCC12CC1CC1OC21 | OCC12CC1CC1OC12 | false | CCC12CC1CC1CC12 | C1C2CC2C2OC12 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
117,562 | 2.23805 | 1.02968 | 0.74692 | 3.2105 | 84.27 | -0.2447 | 0.0329 | 0.2777 | 1,573.2686 | 0.182122 | -383.263038 | -383.252894 | -383.251949 | -383.299071 | 36.266 | CCNC(C#N)C1CC1 | CCNC(C#N)C1CC1 | true | CCCC(CC)C1CC1 | C1CC1 | 124.187 | 35.8017 | 0.89808 | 2 | 1 |
109,431 | 2.10631 | 1.3196 | 1.02057 | 2.7881 | 86.15 | -0.2339 | -0.0137 | 0.2203 | 1,326.1181 | 0.203051 | -388.316834 | -388.306509 | -388.305565 | -388.351858 | 38.783 | CCC1C(=O)CC1(C)C | CCC1C(=O)CC1(C)C | true | CCC1C(C)CC1(C)C | O=C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
110,349 | 2.1293 | 1.29742 | 1.20669 | 2.0249 | 85.28 | -0.2476 | 0.0708 | 0.3184 | 1,233.703 | 0.205448 | -388.253598 | -388.243737 | -388.242793 | -388.288006 | 37.356 | CC1C2C(CO)C2C1C | CC1C(C)C2C(CO)C12 | false | CCC1C2C(C)C(C)C12 | C1CC2CC12 | 126.199 | 35.8838 | 1.1267 | 1 | 1 |
4,664 | 5.52366 | 1.40044 | 1.12501 | 4.4861 | 63.44 | -0.254 | -0.0521 | 0.2019 | 991.5059 | 0.095266 | -398.649091 | -398.641945 | -398.641 | -398.680907 | 24.925 | CC1=NC(C=O)=CO1 | Cc1nc(C=O)co1 | false | CCC1CCC(C)C1 | c1cocn1 | 111.1 | 26.6275 | 0.79552 | 3 | 0 |
62,730 | 2.54694 | 1.50619 | 1.22004 | 2.5949 | 77.44 | -0.2379 | -0.0107 | 0.2271 | 1,098.9847 | 0.156901 | -423.021432 | -423.012239 | -423.011295 | -423.054762 | 35.126 | CC1(C)C2CC(=O)C12O | CC1(C)C2CC(=O)C21O | false | CC1CC2C(C)(C)C12C | O=C1CC2CC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
107,972 | 2.73807 | 1.35958 | 1.29756 | 1.6974 | 78.99 | -0.2308 | 0.0675 | 0.2983 | 1,126.9967 | 0.169424 | -403.050264 | -403.041535 | -403.040591 | -403.083514 | 33.411 | CCC12NC3C1OC23C | CCC12NC3C1OC32C | false | CCC12CC3C1CC32C | N1C2C3OC2C13 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
49,983 | 3.81037 | 0.91083 | 0.83895 | 2.6175 | 75.39 | -0.2555 | -0.0405 | 0.2149 | 1,360.3612 | 0.133403 | -421.82918 | -421.820725 | -421.819781 | -421.863165 | 31.319 | O=CC1CC11CC(=O)C1 | O=CC1CC12CC(=O)C2 | false | CCC1CC12CC(C)C2 | O=C1CC2(CC2)C1 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
64,222 | 2.96163 | 0.96439 | 0.8906 | 0.8307 | 91.68 | -0.2538 | 0.0576 | 0.3114 | 1,449.7748 | 0.203582 | -351.122849 | -351.112703 | -351.111759 | -351.157557 | 38.974 | CC1(C)CCC1CC#C | C#CCC1CCC1(C)C | false | CCCC1CCC1(C)C | C1CCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
17,248 | 4.42902 | 1.7018 | 1.60729 | 2.3554 | 67.24 | -0.2424 | 0.0839 | 0.3263 | 856.2633 | 0.143641 | -363.788113 | -363.781307 | -363.780363 | -363.819227 | 26.611 | OCC12CC3CN1C23 | OCC12CC3CN1C32 | false | CCC12CC3CC1C32 | C1C2CN3C1C23 | 111.144 | 28.4178 | -0.5648 | 2 | 1 |
111,831 | 2.4504 | 1.45288 | 1.05278 | 2.5236 | 71.69 | -0.2384 | -0.033 | 0.2055 | 1,152.0107 | 0.147268 | -439.041383 | -439.032843 | -439.031899 | -439.075486 | 31.236 | OCC1N2CCC2C1=O | O=C1C(CO)N2CCC12 | false | CCC1C(C)C2CCC12 | O=C1CN2CCC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
112,326 | 3.00818 | 1.30578 | 1.01278 | 5.8 | 68.62 | -0.2529 | 0.0357 | 0.2886 | 1,154.5525 | 0.137364 | -455.152837 | -455.144698 | -455.143754 | -455.185904 | 30.413 | OCC1NC(=O)N2CC12 | O=C1NC(CO)C2CN12 | false | CCC1CC(C)C2CC12 | O=C1NCC2CN12 | 128.131 | 29.8995 | -1.2453 | 2 | 2 |
83,628 | 3.1549 | 1.54475 | 1.16682 | 3.8794 | 73.79 | -0.2273 | -0.0264 | 0.2009 | 1,021.1956 | 0.126287 | -437.876762 | -437.869379 | -437.868435 | -437.908718 | 28.608 | OC1C2CNC2=CC1=O | O=C1C=C2NCC2C1O | false | CC1CC2CCC2C1C | O=C1C=C2NCC2C1 | 125.127 | 30.5895 | -0.9667 | 3 | 2 |
44,491 | 3.8821 | 1.64565 | 1.52098 | 3.8068 | 67.3 | -0.2385 | 0.0049 | 0.2434 | 881.5105 | 0.128668 | -437.898644 | -437.892765 | -437.891821 | -437.928773 | 24.729 | O=C1OC2C3CC2C1N3 | O=C1OC2C3CC2C1N3 | true | CC1CC2C3CC1C2C3 | O=C1OC2C3CC2C1N3 | 125.127 | 28.6987 | -0.7279 | 3 | 1 |
117,999 | 3.30023 | 0.76896 | 0.65823 | 1.3349 | 88.7 | -0.2629 | 0.0327 | 0.2956 | 1,766.9667 | 0.202086 | -388.262433 | -388.250948 | -388.250004 | -388.29952 | 41.53 | CCCC(C)C(O)C#C | C#CC(O)C(C)CCC | false | CCCC(C)C(C)CC | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
131,478 | 3.82071 | 1.21615 | 1.06937 | 3.2435 | 73.2 | -0.2366 | -0.0166 | 0.22 | 1,124.6499 | 0.125012 | -437.861823 | -437.854298 | -437.853353 | -437.894205 | 28.837 | OC1CC1C1=CC=NO1 | OC1CC1c1ccno1 | false | CC1CC1C1CCCC1 | c1cc(C2CC2)on1 | 125.127 | 29.8678 | 0.5228 | 3 | 1 |
30,664 | 3.60963 | 1.02794 | 0.91757 | 0.6502 | 78.1 | -0.2222 | 0.0078 | 0.23 | 1,343.9199 | 0.159865 | -419.229155 | -419.220067 | -419.219123 | -419.264192 | 32.72 | CNC(C)C1=NC=CO1 | CNC(C)c1ncco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 126.159 | 33.9777 | 0.955 | 3 | 1 |
53,588 | 4.81997 | 0.66058 | 0.613 | 4.9146 | 83.16 | -0.2527 | 0.0124 | 0.2651 | 1,795.8282 | 0.134683 | -380.832451 | -380.822634 | -380.82169 | -380.869993 | 33.399 | CC#CCC1NC1C#N | CC#CCC1NC1C#N | true | CCCCC1CC1CC | C1CN1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
56,000 | 3.71894 | 0.99054 | 0.90717 | 1.2309 | 82.72 | -0.2434 | 0.0186 | 0.262 | 1,377.1585 | 0.171163 | -403.176369 | -403.167265 | -403.166321 | -403.211276 | 33.246 | CC(=N)OC1CCC=C1 | CC(=N)OC1C=CCC1 | false | CC(C)CC1CCCC1 | C1=CCCC1 | 125.171 | 36.6477 | 1.71877 | 2 | 1 |
17,898 | 3.95238 | 1.98641 | 1.76911 | 1.4043 | 59.38 | -0.2425 | 0.0675 | 0.31 | 779.5469 | 0.132156 | -420.839796 | -420.833305 | -420.832361 | -420.870018 | 25.918 | OC1C2CC1OCO2 | OC1C2CC1OCO2 | true | CC1C2CCCC1C2 | C1OC2CC(C2)O1 | 116.116 | 25.2368 | -0.5075 | 3 | 1 |
106,691 | 2.44885 | 1.45927 | 1.17823 | 1.4249 | 74.76 | -0.2519 | 0.0637 | 0.3156 | 1,121.9931 | 0.157899 | -422.963762 | -422.954975 | -422.954031 | -422.997289 | 33.228 | CC12CC1(CO)C1OC21 | CC12CC1(CO)C1OC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1OC21 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
41,140 | 3.25541 | 1.72833 | 1.34199 | 2.413 | 76.73 | -0.2185 | 0.0024 | 0.2209 | 969.7864 | 0.150108 | -401.906827 | -401.899964 | -401.89902 | -401.937978 | 28.001 | C1OC23C=CCC2NC13 | C1=CC23OCC2NC3C1 | false | C1CC2CC3CCC23C1 | C1=CC23OCC2NC3C1 | 123.155 | 33.1517 | 0.0557 | 2 | 1 |
11,416 | 5.6177 | 1.17207 | 1.01529 | 3.3556 | 72.97 | -0.2536 | 0.0333 | 0.2868 | 1,174.5899 | 0.166772 | -365.095012 | -365.086947 | -365.086002 | -365.127691 | 29.961 | CCC1COC(=N)C1 | CCC1COC(=N)C1 | true | CCC1CCC(C)C1 | N=C1CCCO1 | 113.16 | 32.0767 | 1.41017 | 2 | 1 |
36,603 | 5.35028 | 0.75371 | 0.74081 | 2.297 | 80.68 | -0.241 | 0.0318 | 0.2728 | 1,535.6579 | 0.160588 | -382.007951 | -381.999662 | -381.998718 | -382.041851 | 30.915 | N#CCCC12CN(C1)C2 | N#CCCC12CN(C1)C2 | true | CCCCC12CC(C1)C2 | C1C2CN1C2 | 122.171 | 33.72 | 0.60578 | 2 | 0 |
51,928 | 7.21535 | 0.50809 | 0.50083 | 2.1123 | 78.32 | -0.2527 | 0.0076 | 0.2603 | 2,112.0906 | 0.122832 | -437.84835 | -437.838865 | -437.837921 | -437.885889 | 31.773 | O=CNCC#CC1CO1 | O=CNCC#CC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 125.127 | 31.5827 | -0.8654 | 2 | 1 |
21,394 | 5.82582 | 2.30367 | 1.65087 | 6.5394 | 53.85 | -0.2664 | -0.0481 | 0.2183 | 669.4452 | 0.063813 | -405.764528 | -405.759283 | -405.758339 | -405.793707 | 19.907 | N1N=NC2=C1NN=N2 | n1nc2nn[nH]c2[nH]1 | false | C1CC2CCCC2C1 | n1nc2nn[nH]c2[nH]1 | 110.08 | 23.8294 | -0.924 | 4 | 2 |
116,337 | 2.78853 | 1.21955 | 0.94184 | 1.1663 | 84.72 | -0.2588 | 0.0786 | 0.3375 | 1,313.5657 | 0.208208 | -388.291411 | -388.282603 | -388.281659 | -388.324769 | 34.674 | OCC1CCCC2CC12 | OCC1CCCC2CC12 | true | CCC1CCCC2CC12 | C1CCC2CC2C1 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
100,442 | 4.08446 | 0.60528 | 0.5594 | 1.4051 | 77.48 | -0.2668 | -0.0595 | 0.2074 | 1,938.1623 | 0.132331 | -458.941164 | -458.93065 | -458.929706 | -458.978547 | 35.846 | CC(=O)C#CC(O)CO | CC(=O)C#CC(O)CO | true | CCC(C)CCC(C)C | 128.127 | 31.5496 | -1.068 | 3 | 2 | |
37,553 | 3.99876 | 1.56724 | 1.31965 | 0.5693 | 87.09 | -0.2149 | 0.0461 | 0.261 | 1,003.5878 | 0.161451 | -348.660653 | -348.653925 | -348.652981 | -348.69168 | 28.039 | C1C2C3C1C21CCC=C31 | C1=C2C3C4CC3C24CC1 | false | C1CC2C3C4CC3C24C1 | C1=C2C3C4CC3C24CC1 | 118.179 | 34.837 | 1.9725 | 0 | 0 |
10,297 | 2.55695 | 1.58532 | 1.03734 | 3.4494 | 71.68 | -0.2813 | 0.0282 | 0.3095 | 1,146.594 | 0.163984 | -365.082627 | -365.073051 | -365.072107 | -365.116929 | 34.258 | CC(C)C(CO)C#N | CC(C)C(C#N)CO | false | CCC(CC)C(C)C | 113.16 | 31.0268 | 0.77448 | 2 | 1 | |
34,217 | 3.86006 | 1.38131 | 1.3603 | 4.1378 | 72.61 | -0.2567 | 0.0283 | 0.2849 | 971.7393 | 0.127562 | -400.765992 | -400.759562 | -400.758618 | -400.796763 | 26.198 | N#CC12CC3CC1C2O3 | N#CC12CC3CC1C2O3 | true | CCC12CC3CC1C2C3 | C1C2CC3C1C3O2 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
104,262 | 2.2194 | 1.42262 | 1.09459 | 4.2018 | 75.87 | -0.2374 | 0.0006 | 0.238 | 1,185.4493 | 0.15828 | -419.185197 | -419.175683 | -419.174739 | -419.219622 | 34.556 | CNC1(C)COC1C#N | CNC1(C)COC1C#N | true | CCC1CCC1(C)CC | C1COC1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
75,735 | 2.59601 | 1.64537 | 1.01423 | 4.6417 | 77.09 | -0.2302 | -0.0582 | 0.172 | 1,115.6755 | 0.125559 | -434.131945 | -434.123323 | -434.122378 | -434.165031 | 31.909 | CN1C(=O)C=C(N)C1=N | CN1C(=N)C(N)=CC1=O | false | CC1CC(C)C(C)C1C | N=C1C=CC(=O)N1 | 125.131 | 32.7671 | -0.72173 | 3 | 2 |
63,081 | 2.39606 | 1.67681 | 1.3289 | 1.7704 | 76.18 | -0.2178 | 0.0121 | 0.2299 | 1,038.8316 | 0.158095 | -423.016922 | -423.008294 | -423.00735 | -423.04928 | 34.352 | CC1(O)C2CC=CC12O | CC1(O)C2CC=CC21O | false | CC1(C)C2CCCC21C | C1=CC2CC2C1 | 126.155 | 32.8206 | 0.0582 | 2 | 2 |
79,820 | 2.10632 | 1.92662 | 1.65266 | 1.6134 | 80.57 | -0.2232 | 0.0863 | 0.3095 | 994.1468 | 0.183425 | -387.06867 | -387.060693 | -387.059749 | -387.100437 | 32.514 | CC1C2C3OCC1(C)C23 | CC1C2C3OCC1(C)C32 | false | CC1C2C3CCC1(C)C32 | C1OC2C3CC1C32 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
114,714 | 2.65966 | 1.40418 | 1.09296 | 3.6635 | 79.8 | -0.2328 | 0.0314 | 0.2642 | 1,184.6654 | 0.172574 | -403.18851 | -403.179984 | -403.17904 | -403.22215 | 32.097 | CCN1CC2CC2C1=O | CCN1CC2CC2C1=O | true | CCC1CC2CC2C1C | O=C1NCC2CC12 | 125.171 | 33.851 | 0.4846 | 1 | 0 |
39,579 | 3.4502 | 1.56587 | 1.12891 | 2.1641 | 76.65 | -0.2423 | 0.0086 | 0.2509 | 1,049.5973 | 0.151397 | -401.965526 | -401.958736 | -401.957791 | -401.996568 | 27.596 | C1C=CC2CN=COC12 | C1=CC2CN=COC2C1 | false | C1CCC2CCCC2C1 | C1=CC2CN=COC2C1 | 123.155 | 35.479 | 0.9896 | 2 | 0 |
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