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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4,489 | 3.56746 | 1.65923 | 1.15302 | 1.4918 | 77.39 | -0.1697 | 0.0517 | 0.2213 | 1,055.0817 | 0.153892 | -344.028968 | -344.019823 | -344.018879 | -344.062837 | 32.674 | CC1=CC(N)=C(C)N1 | Cc1cc(N)c(C)[nH]1 | false | CC1CC(C)C(C)C1 | c1cc[nH]c1 | 110.16 | 34.6791 | 1.21374 | 1 | 2 |
90,500 | 2.08997 | 1.35477 | 1.1944 | 2.7148 | 77.35 | -0.2374 | -0.0216 | 0.2158 | 1,167.9467 | 0.157342 | -423.002361 | -422.993263 | -422.992319 | -423.036028 | 34.159 | CC1CC2C(C=O)C12O | CC1CC2C(C=O)C12O | true | CCC1C2CC(C)C12C | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
48,638 | 3.41692 | 1.50677 | 1.32794 | 2.8308 | 76.31 | -0.2334 | -0.0273 | 0.2061 | 984.8737 | 0.137022 | -384.68449 | -384.677488 | -384.676544 | -384.715957 | 28.368 | O=CC12CC(C=C1)C=C2 | O=CC12C=CC(C=C1)C2 | false | CCC12CCC(CC1)C2 | C1=CC2C=CC1C2 | 120.151 | 34.884 | 1.3176 | 1 | 0 |
11,738 | 4.6762 | 1.47702 | 1.28186 | 1.3817 | 63.4 | -0.2642 | 0.0147 | 0.2789 | 943.357 | 0.118579 | -399.762927 | -399.755578 | -399.754634 | -399.79482 | 27.417 | OCC12CC1C(=N)O2 | N=C1OC2(CO)CC12 | false | CCC12CC(C)C1C2 | N=C1OC2CC12 | 113.116 | 26.7355 | -0.25513 | 3 | 2 |
55,207 | 2.74058 | 1.5962 | 1.02125 | 3.7281 | 78.12 | -0.2432 | -0.0416 | 0.2016 | 1,123.6348 | 0.136854 | -418.067901 | -418.059698 | -418.058754 | -418.100876 | 30.635 | CC(=O)N1CC=CC1=N | CC(=O)N1CC=CC1=N | true | CC(C)C1CCCC1C | N=C1C=CCN1 | 124.143 | 34.2537 | 0.38197 | 2 | 1 |
43,215 | 2.77469 | 1.78962 | 1.5838 | 3.1324 | 77.86 | -0.2308 | -0.0086 | 0.2222 | 933.6023 | 0.162671 | -385.893789 | -385.887129 | -385.886185 | -385.924568 | 27.989 | O=C1C2CCC3CC2C13 | O=C1C2CCC3CC2C13 | true | CC1C2CCC3CC2C31 | O=C1C2CCC3CC2C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
38,533 | 3.01364 | 1.61189 | 1.18959 | 0.5289 | 90.09 | -0.2122 | 0.0363 | 0.2485 | 1,095.8547 | 0.185538 | -349.943346 | -349.935958 | -349.935014 | -349.974739 | 30.884 | C1C2CC3=CCCCC123 | C1=C2CC3CC23CCC1 | false | C1CCC23CC2CC3C1 | C1=C2CC3CC23CCC1 | 120.195 | 37.091 | 2.5067 | 0 | 0 |
104,996 | 2.2721 | 1.25886 | 1.03282 | 3.998 | 85.62 | -0.2818 | 0.0364 | 0.3182 | 1,293.1068 | 0.193078 | -367.226005 | -367.215867 | -367.214923 | -367.261132 | 37.683 | CCC1(CC1)C(C)C#N | CCC1(C(C)C#N)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
122,996 | 4.77032 | 0.61408 | 0.59671 | 1.9662 | 84.09 | -0.2426 | 0.0819 | 0.3246 | 1,992.1668 | 0.20339 | -425.40742 | -425.396742 | -425.395798 | -425.444113 | 38.698 | CCCOCC1(O)CC1 | CCCOCC1(O)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 130.187 | 35.2938 | 0.9379 | 2 | 1 |
89,585 | 4.31104 | 1.01884 | 0.97142 | 2.13 | 83.53 | -0.2061 | 0.0783 | 0.2844 | 1,335.2705 | 0.194741 | -404.330822 | -404.322021 | -404.321076 | -404.365155 | 33.414 | CN1CC2(C1)CCCO2 | CN1CC2(CCCO2)C1 | false | CC1CC2(CCCC2)C1 | C1COC2(C1)CNC2 | 127.187 | 35.414 | 0.481 | 2 | 0 |
77,825 | 2.39367 | 1.59781 | 1.36103 | 4.8456 | 75.55 | -0.2452 | 0.0382 | 0.2834 | 1,055.4214 | 0.159704 | -419.238344 | -419.229584 | -419.22864 | -419.271417 | 33.053 | CC1N2C(=O)NCC12C | CC1N2C(=O)NCC12C | true | CC1CCC2(C)C(C)C12 | O=C1NCC2CN12 | 126.159 | 33.1047 | 0.1724 | 1 | 1 |
44,456 | 4.23467 | 1.4071 | 1.27399 | 1.6323 | 73.92 | -0.2488 | 0.0116 | 0.2603 | 999.0698 | 0.138443 | -417.9144 | -417.907867 | -417.906922 | -417.945229 | 27.242 | N=C1CC2N3CC2(C3)O1 | N=C1CC2N3CC2(C3)O1 | true | CC1CC2C3CC2(C1)C3 | N=C1CC2N3CC2(C3)O1 | 124.143 | 31.5207 | -0.17943 | 3 | 1 |
52,313 | 4.11764 | 0.94731 | 0.81407 | 5.6285 | 71.34 | -0.2491 | -0.0034 | 0.2457 | 1,363.8155 | 0.135271 | -458.981198 | -458.972697 | -458.971753 | -459.015658 | 29.959 | O=COCC1OCC=C1 | O=COCC1C=CCO1 | false | CCCCC1CCCC1 | C1=CCOC1 | 128.127 | 30.896 | 0.1144 | 3 | 0 |
115,245 | 4.08825 | 0.98281 | 0.82757 | 2.4646 | 68.61 | -0.2431 | 0.0041 | 0.2472 | 1,337.9028 | 0.149197 | -476.241932 | -476.233466 | -476.232522 | -476.275506 | 31.319 | OCC1COC(=O)CN1 | O=C1CNC(CO)CO1 | false | CCC1CCC(C)CC1 | O=C1CNCCO1 | 131.131 | 29.8355 | -1.5063 | 4 | 2 |
37,655 | 2.80128 | 2.63156 | 2.23759 | 1.7335 | 74.94 | -0.2198 | 0.0873 | 0.3071 | 751.9284 | 0.153428 | -364.798349 | -364.793326 | -364.792382 | -364.827326 | 23.631 | C1C2C3C4C3C1N1C4C21 | C1C2C3C4C3C3C2N3C14 | false | C1C2C3C4C1C1C2C1C34 | C1C2C3C4C3C3C2N3C14 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
132,802 | 2.41473 | 1.81944 | 1.03835 | 1.557 | 68.98 | -0.2059 | -0.0021 | 0.2039 | 1,042.0624 | 0.10195 | -478.034143 | -478.026623 | -478.025679 | -478.065768 | 29.449 | NC1=NC=CC(F)=C1O | Nc1nccc(F)c1O | false | CC1CCCC(C)C1C | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
131,524 | 3.13263 | 1.59209 | 1.18328 | 3.3185 | 66.21 | -0.2909 | -0.0491 | 0.2418 | 999.4255 | 0.114263 | -453.90523 | -453.898212 | -453.897268 | -453.936803 | 26.969 | OC1CCC2=NON=C12 | OC1CCc2nonc21 | false | CC1CCC2CCCC12 | C1Cc2nonc2C1 | 126.115 | 27.5788 | 0.0492 | 4 | 1 |
127,334 | 5.61144 | 0.99114 | 0.90133 | 4.3072 | 76.8 | -0.2286 | 0.0054 | 0.234 | 1,300.0538 | 0.138832 | -414.190115 | -414.182065 | -414.181121 | -414.223468 | 28.918 | CN1C=NC(=N1)C1CN1 | Cn1cnc(C2CN2)n1 | false | CC1CCC(C2CC2)C1 | c1nc(C2CN2)n[nH]1 | 124.147 | 31.7467 | -0.5406 | 4 | 1 |
87,827 | 2.89611 | 1.37991 | 1.17432 | 2.1302 | 76.18 | -0.2245 | 0.0676 | 0.2921 | 1,128.4127 | 0.157022 | -422.960111 | -422.951355 | -422.95041 | -422.993119 | 33.854 | CC1CC11OC2CC12O | CC1CC12OC1CC12O | false | CC1CC12CC1CC12C | C1C2OC3(CC3)C12 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
94,304 | 3.4614 | 1.16895 | 1.02495 | 2.7856 | 68.43 | -0.2643 | 0.0026 | 0.2669 | 1,175.8078 | 0.13483 | -458.974618 | -458.966443 | -458.965499 | -459.007824 | 30.327 | CC1OCC11CC(=O)O1 | CC1OCC12CC(=O)O2 | false | CC1CC2(CCC2C)C1 | O=C1CC2(COC2)O1 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
19,671 | 5.0124 | 1.81197 | 1.68561 | 1.9769 | 66.01 | -0.2357 | 0.0372 | 0.273 | 782.7657 | 0.106863 | -345.291533 | -345.285313 | -345.284369 | -345.321745 | 24.735 | C#CC1C2C3OC1C23 | C#CC1C2OC3C1C23 | false | CCC1C2CC3C1C23 | C1C2OC3C1C23 | 106.124 | 27.964 | 0.2628 | 1 | 0 |
131,466 | 3.33294 | 1.57727 | 1.11965 | 2.893 | 73.46 | -0.2136 | -0.0328 | 0.1808 | 1,018.2219 | 0.116078 | -416.817069 | -416.810173 | -416.809229 | -416.848308 | 27.084 | OC1C=CC2=C1C=NN2 | OC1C=Cc2[nH]ncc21 | false | CC1CCC2CCCC12 | C1=Cc2[nH]ncc2C1 | 122.127 | 32.5815 | 0.4699 | 2 | 2 |
72,142 | 2.60853 | 1.99923 | 1.78298 | 2.2346 | 72.91 | -0.2466 | 0.0866 | 0.3332 | 890.1081 | 0.16181 | -423.030649 | -423.023921 | -423.022977 | -423.061234 | 28.542 | CC12CC3OC1CC2O3 | CC12CC3OC1CC2O3 | true | CC12CC3CC1CC2C3 | C1C2OC3CC2C1O3 | 126.155 | 30.875 | 0.9102 | 2 | 0 |
119,940 | 2.31924 | 1.10936 | 0.90677 | 3.0064 | 77.37 | -0.2499 | 0.0132 | 0.263 | 1,371.1698 | 0.157439 | -419.169622 | -419.159613 | -419.158669 | -419.205464 | 34.734 | COCC1C(C#N)N1C | COCC1C(C#N)N1C | true | CCCC1C(C)C1CC | C1CN1 | 126.159 | 32.828 | -0.16102 | 3 | 0 |
24,018 | 4.13509 | 1.21581 | 1.02663 | 1.7411 | 82.97 | -0.204 | 0.0351 | 0.2391 | 1,146.3668 | 0.125337 | -363.575026 | -363.567409 | -363.566465 | -363.607687 | 29.045 | C#CC1CN2C=CC=C12 | C#CC1Cn2cccc21 | false | CCC1CC2CCCC12 | c1cc2n(c1)CC2 | 117.151 | 36.006 | 1.2185 | 1 | 0 |
121,778 | 2.77995 | 0.83629 | 0.67018 | 1.3163 | 84.44 | -0.2584 | 0.0352 | 0.2936 | 1,688.0233 | 0.15468 | -385.808651 | -385.797911 | -385.796967 | -385.845358 | 37.83 | CCOCC(C#C)C#C | C#CC(C#C)COCC | false | CCCCC(CC)CC | 122.167 | 37.649 | 0.9055 | 1 | 0 | |
12,843 | 2.81801 | 2.32117 | 1.76564 | 0.1237 | 79.38 | -0.2342 | 0.028 | 0.2622 | 863.8303 | 0.17877 | -311.879358 | -311.872091 | -311.871147 | -311.910361 | 29.372 | CC12CCC1CC=C2 | CC12C=CCC1CC2 | false | CC12CCCC1CC2 | C1=CC2CCC2C1 | 108.184 | 34.588 | 2.3626 | 0 | 0 |
32,994 | 4.92338 | 0.89611 | 0.76674 | 3.4841 | 88.43 | -0.2018 | -0.0107 | 0.1911 | 1,493.0016 | 0.161699 | -382.128807 | -382.120347 | -382.119402 | -382.162289 | 31.776 | CCNC1=CN=CC=C1 | CCNc1cccnc1 | false | CCCC1CCCCC1 | c1ccncc1 | 122.171 | 38.4007 | 1.5134 | 2 | 1 |
124,870 | 3.57626 | 1.25107 | 1.2365 | 0.5536 | 77.63 | -0.2558 | -0.0006 | 0.2552 | 1,103.9576 | 0.149145 | -398.124708 | -398.116705 | -398.115761 | -398.158445 | 30.016 | CC1(CC1)N1N=CC=N1 | CC1(n2nccn2)CC1 | false | CC1(C2CCCC2)CC1 | c1cnn(C2CC2)n1 | 123.159 | 32.904 | 0.7871 | 3 | 0 |
70,227 | 3.92445 | 1.08078 | 0.94969 | 0.927 | 92.65 | -0.2154 | -0.0163 | 0.1991 | 1,284.8285 | 0.158705 | -348.733475 | -348.724988 | -348.724044 | -348.766096 | 33.565 | CC12CC1CC(=C2)C#C | C#CC1=CC2(C)CC2C1 | false | CCC1CC2CC2(C)C1 | C1=CC2CC2C1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
76,637 | 2.78211 | 1.04056 | 0.87762 | 2.124 | 85.66 | -0.2404 | 0.0746 | 0.3149 | 1,428.3525 | 0.205191 | -388.256702 | -388.246751 | -388.245807 | -388.292339 | 36.168 | CC1C(C)C1C1COC1 | CC1C(C)C1C1COC1 | true | CC1C(C)C1C1CCC1 | C1CC1C1COC1 | 126.199 | 36.127 | 1.5348 | 1 | 0 |
9,552 | 2.7411 | 1.64843 | 1.51978 | 2.2033 | 70.83 | -0.2415 | 0.0651 | 0.3066 | 991.8201 | 0.174805 | -386.127771 | -386.118418 | -386.117474 | -386.161571 | 34.121 | CCC1(C)OCC1O | CCC1(C)OCC1O | true | CCC1(C)CCC1C | C1COC1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
83,340 | 2.06147 | 1.606 | 1.45397 | 1.7539 | 84.93 | -0.2318 | 0.0805 | 0.3123 | 1,119.0695 | 0.205731 | -388.281333 | -388.272147 | -388.271203 | -388.314372 | 36.113 | CC1C2OCC1(C)C2C | CC1C2OCC1(C)C2C | true | CC1C2CCC1(C)C2C | C1OC2CC1C2 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
55,782 | 4.51397 | 0.98898 | 0.82761 | 1.2729 | 76.87 | -0.208 | -0.0049 | 0.2032 | 1,384.6264 | 0.149265 | -435.327533 | -435.318637 | -435.317692 | -435.362477 | 31.759 | CC(=O)NC1=NCCN1 | CC(=O)NC1=NCCN1 | true | CC(C)CC1CCCC1 | C1=NCCN1 | 127.147 | 34.1214 | -0.9183 | 3 | 2 |
78,232 | 1.87797 | 1.6726 | 1.00211 | 2.1021 | 84.9 | -0.223 | 0.0151 | 0.238 | 1,262.1401 | 0.182196 | -387.095731 | -387.086573 | -387.085629 | -387.129106 | 35.317 | CC1C2C1C(C)=CC2O | CC1=CC(O)C2C(C)C12 | false | CC1CC(C)C2C(C)C12 | C1=CC2CC2C1 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
97,110 | 2.86063 | 1.29148 | 1.04291 | 0.9923 | 78.72 | -0.2317 | 0.0196 | 0.2513 | 1,217.512 | 0.159835 | -419.176479 | -419.167614 | -419.16667 | -419.210652 | 31.959 | CN=C1OCC11CCN1 | CN=C1OCC12CCN2 | false | CCC1CCC12CCC2 | N=C1OCC12CCN2 | 126.159 | 34.6617 | -0.223 | 3 | 1 |
141 | 18.6968 | 3.40509 | 3.26056 | 1.7013 | 41.39 | -0.265 | 0.0189 | 0.2839 | 397.8388 | 0.066467 | -229.879598 | -229.87469 | -229.873746 | -229.907107 | 16.924 | C#CC1CO1 | C#CC1CO1 | true | CCC1CC1 | C1CO1 | 68.075 | 18.573 | 0.0184 | 1 | 0 |
43,014 | 2.39793 | 2.03289 | 1.39752 | 2.621 | 69.35 | -0.2429 | -0.039 | 0.2039 | 930.363 | 0.125871 | -437.857233 | -437.850374 | -437.84943 | -437.888385 | 27.188 | O=C1C2CN2CC2OC12 | O=C1C2OC2CN2CC12 | false | CC1C2CC2CC2CC21 | O=C1C2OC2CN2CC12 | 125.127 | 29.029 | -0.9793 | 3 | 0 |
121,433 | 3.18536 | 0.66884 | 0.5766 | 0.6642 | 90.89 | -0.2399 | 0.0362 | 0.2761 | 2,048.8828 | 0.214372 | -405.570538 | -405.558781 | -405.557837 | -405.609366 | 40.636 | CCCN=C(C)OCC | CCCN=C(C)OCC | true | CCCCC(C)CCC | 129.203 | 39.893 | 1.8513 | 2 | 0 | |
77,000 | 3.12436 | 1.28576 | 0.97528 | 2.7257 | 74.11 | -0.2544 | -0.0641 | 0.1903 | 1,153.9103 | 0.11137 | -420.61674 | -420.60854 | -420.607596 | -420.649764 | 30.744 | OC1C(C=CC1=O)C#C | C#CC1C=CC(=O)C1O | false | CCC1CCC(C)C1C | O=C1C=CCC1 | 122.123 | 32.4768 | -0.2644 | 2 | 1 |
83,994 | 2.75911 | 1.58301 | 1.27373 | 2.5255 | 76.36 | -0.2281 | 0.0117 | 0.2397 | 1,044.5307 | 0.160716 | -423.000572 | -422.992769 | -422.991824 | -423.032537 | 31.166 | OC1C2OCCC=CC12 | OC1C2C=CCCOC12 | false | CC1C2CCCCCC12 | C1=CC2CC2OCC1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
100,454 | 4.2852 | 0.60198 | 0.56251 | 2.6374 | 73.2 | -0.2647 | -0.0316 | 0.2332 | 1,898.5127 | 0.12196 | -475.011416 | -475.000978 | -475.000033 | -475.048792 | 35.628 | NC(=O)C#CC(O)CO | NC(=O)C#CC(O)CO | true | CCC(C)CCC(C)C | 129.115 | 30.063 | -2.1717 | 3 | 3 | |
105,821 | 2.60653 | 1.53105 | 1.27722 | 2.1188 | 67.45 | -0.2318 | 0.0472 | 0.279 | 1,041.8991 | 0.133883 | -458.854655 | -458.846512 | -458.845568 | -458.887335 | 31.231 | COC12C(O)C1C1OC21 | COC12C(O)C1C1OC12 | false | CCC12C(C)C1C1CC12 | C1C2C1C1OC21 | 128.127 | 27.8978 | -0.8567 | 3 | 1 |
133,010 | 2.69716 | 1.44953 | 0.94838 | 1.9548 | 76.14 | -0.2106 | -0.0427 | 0.1678 | 1,162.614 | 0.111689 | -461.941909 | -461.93394 | -461.932996 | -461.975008 | 29.088 | CN=C1OC(F)=CC=C1 | CN=c1cccc(F)o1 | false | CCC1CCCC(C)C1 | N=c1cccco1 | 127.118 | 30.153 | 0.9492 | 2 | 0 |
32,787 | 3.09734 | 0.98191 | 0.78827 | 1.6943 | 82.3 | -0.2258 | 0.0113 | 0.2371 | 1,498.8036 | 0.170798 | -403.201909 | -403.192467 | -403.191522 | -403.237106 | 33.762 | CCCC1=C(C)OC=N1 | CCCc1ncoc1C | false | CCCC1CCCC1C | c1cocn1 | 125.171 | 35.235 | 1.93552 | 2 | 0 |
6,495 | 3.8354 | 1.4599 | 1.36654 | 2.2178 | 64.66 | -0.2599 | 0.0568 | 0.3168 | 980.9576 | 0.140874 | -401.035233 | -401.026713 | -401.025769 | -401.068093 | 31.702 | CC1(CC1)OC(N)=O | CC1(OC(N)=O)CC1 | false | CC(C)CC1(C)CC1 | C1CC1 | 115.132 | 28.3074 | 0.6342 | 2 | 1 |
59,589 | 2.96367 | 1.15713 | 1.02807 | 2.0333 | 75.87 | -0.245 | 0.0273 | 0.2722 | 1,269.001 | 0.170308 | -440.316909 | -440.307456 | -440.306512 | -440.351369 | 34.769 | CC(O)C1CN=C(C)O1 | CC1=NCC(C(C)O)O1 | false | CC1CCC(C(C)C)C1 | C1=NCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
42,767 | 2.67995 | 1.61162 | 1.2797 | 4.6225 | 70.99 | -0.2646 | -0.0295 | 0.2352 | 990.648 | 0.114533 | -416.805692 | -416.798431 | -416.797487 | -416.83747 | 27.678 | O=C1C2CCC1(N2)C#N | N#CC12CCC(N1)C2=O | false | CCC12CCC(C1)C2C | O=C1C2CCC1N2 | 122.127 | 29.5087 | -0.41652 | 3 | 1 |
33,057 | 6.39596 | 0.80691 | 0.72304 | 3.9354 | 69.32 | -0.2176 | 0.0214 | 0.239 | 1,516.4024 | 0.123194 | -475.022753 | -475.014108 | -475.013164 | -475.057156 | 30.316 | COCC1=COC(=N)O1 | COCc1coc(=N)o1 | false | CCCC1CCC(C)C1 | N=c1occo1 | 129.115 | 27.5417 | 0.49847 | 4 | 1 |
81,574 | 3.23291 | 1.20334 | 1.02536 | 3.8918 | 72.81 | -0.2368 | 0.0277 | 0.2645 | 1,182.6593 | 0.147825 | -439.060499 | -439.051815 | -439.050871 | -439.094588 | 32.535 | NC(=O)C1C2CC1C2O | NC(=O)C1C2CC1C2O | true | CC(C)C1C2CC1C2C | C1C2CC1C2 | 127.143 | 30.2882 | -0.9015 | 2 | 2 |
85,787 | 2.46484 | 1.27412 | 1.14359 | 1.9432 | 75.41 | -0.2438 | -0.0349 | 0.2089 | 1,157.2991 | 0.132104 | -421.794621 | -421.784857 | -421.783913 | -421.829236 | 35.226 | CC1(CC(O)C1=O)C#C | C#CC1(C)CC(O)C1=O | false | CCC1(C)CC(C)C1C | O=C1CCC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
32,825 | 3.22318 | 0.97922 | 0.79372 | 2.5023 | 71.55 | -0.2014 | 0.0175 | 0.2189 | 1,399.1426 | 0.136446 | -455.167888 | -455.158823 | -455.157879 | -455.202709 | 32.371 | NC1=C(CCO)N=CO1 | Nc1ocnc1CCO | false | CCCC1CCCC1C | c1cocn1 | 128.131 | 31.7052 | -0.2084 | 4 | 2 |
21,312 | 7.40596 | 1.12505 | 0.98884 | 3.9847 | 59.9 | -0.2667 | -0.0369 | 0.2298 | 1,121.1068 | 0.106199 | -415.819195 | -415.811615 | -415.810671 | -415.852298 | 25.697 | COCC1=CON=N1 | COCc1conn1 | false | CCCC1CCCC1 | c1conn1 | 114.104 | 25.011 | 0.216 | 4 | 0 |
9,058 | 5.09027 | 0.90255 | 0.79988 | 2.7374 | 67.91 | -0.2723 | 0.0054 | 0.2777 | 1,343.0857 | 0.116552 | -362.636303 | -362.627401 | -362.626457 | -362.670297 | 31.253 | OC(CCC#C)C#N | C#CCCC(O)C#N | false | CCCCC(C)CC | 109.128 | 29.6868 | 0.28428 | 2 | 1 | |
59,739 | 2.38719 | 1.49038 | 1.00826 | 1.7893 | 76.1 | -0.2671 | 0.0188 | 0.2859 | 1,215.273 | 0.170833 | -440.307026 | -440.297835 | -440.296891 | -440.341219 | 33.845 | CC(C)C1OCOC1=N | CC(C)C1OCOC1=N | true | CC(C)C1CCCC1C | N=C1COCO1 | 129.159 | 33.3897 | 0.99257 | 3 | 1 |
11,826 | 3.11649 | 1.83196 | 1.4554 | 1.9972 | 67.75 | -0.2549 | 0.0647 | 0.3196 | 920.7716 | 0.152375 | -384.905424 | -384.897267 | -384.896323 | -384.937763 | 30.78 | CC1C(O)CC11CO1 | CC1C(O)CC12CO2 | false | CC1CC2(CC2)C1C | C1CC2(C1)CO2 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
593 | 11.96296 | 1.78051 | 1.69355 | 2.561 | 54.33 | -0.2447 | 0.0781 | 0.3228 | 746.2516 | 0.1312 | -287.645651 | -287.638806 | -287.637862 | -287.676543 | 23.382 | COCC1CN1 | COCC1CN1 | true | CCCC1CC1 | C1CN1 | 87.122 | 23.6667 | -0.3954 | 2 | 1 |
107,815 | 3.56338 | 1.51106 | 1.33039 | 1.7529 | 70.67 | -0.2525 | -0.0149 | 0.2376 | 975.3684 | 0.137739 | -417.958137 | -417.951097 | -417.950153 | -417.989528 | 28.237 | OCC12CC3C1N3C=N2 | OCC12CC3C1N3C=N2 | true | CCC12CCC3C(C1)C32 | C1=NC2CC3C2N13 | 124.143 | 32.3408 | -0.7841 | 3 | 1 |
7,504 | 2.90575 | 1.3108 | 1.04013 | 0.1306 | 85.32 | -0.2233 | 0.0621 | 0.2855 | 1,241.5292 | 0.174431 | -311.84664 | -311.83669 | -311.835746 | -311.88239 | 35.252 | CC#CC1(C)CC1C | CC#CC1(C)CC1C | true | CCCC1(C)CC1C | C1CC1 | 108.184 | 35.338 | 2.0558 | 0 | 0 |
63,352 | 2.71682 | 1.41994 | 1.17652 | 1.3762 | 77.44 | -0.2535 | -0.0196 | 0.2339 | 1,116.7583 | 0.159863 | -419.271695 | -419.263076 | -419.262131 | -419.304558 | 33.362 | CC1(C)CC(=O)NC=N1 | CC1(C)CC(=O)NC=N1 | true | CC1CCCC(C)(C)C1 | O=C1CCN=CN1 | 126.159 | 35.3307 | 0.3132 | 2 | 1 |
75,425 | 2.96052 | 1.27502 | 0.988 | 4.0901 | 78.07 | -0.2322 | 0.0059 | 0.2381 | 1,225.0725 | 0.161122 | -419.251319 | -419.242436 | -419.241492 | -419.284971 | 33.258 | CC1=CCNC(=O)NC1 | CC1=CCNC(=O)NC1 | true | CC1CCCC(C)CC1 | O=C1NCC=CCN1 | 126.159 | 35.1584 | 0.2455 | 1 | 2 |
17,866 | 4.29069 | 1.76159 | 1.54464 | 2.3368 | 68.99 | -0.2364 | 0.0582 | 0.2946 | 861.3346 | 0.142121 | -363.746264 | -363.739084 | -363.738139 | -363.777529 | 27.781 | OC1CC11C2CN1C2 | OC1CC12C1CN2C1 | false | CC1CC12C1CC2C1 | C1C2CN1C21CC1 | 111.144 | 28.4178 | -0.5648 | 2 | 1 |
24,068 | 6.95799 | 0.73342 | 0.69098 | 2.2994 | 72.11 | -0.2556 | -0.0144 | 0.2412 | 1,526.2356 | 0.114113 | -416.856752 | -416.848799 | -416.847855 | -416.890652 | 27.867 | N#CCCC1=CN=CO1 | N#CCCc1cnco1 | false | CCCCC1CCCC1 | c1cocn1 | 122.127 | 30.437 | 1.13078 | 3 | 0 |
91,130 | 2.8261 | 1.6381 | 1.42702 | 0.7921 | 77.75 | -0.2068 | 0.0596 | 0.2664 | 1,008.1171 | 0.172389 | -403.066418 | -403.058823 | -403.057879 | -403.098467 | 30.225 | CC1CC2C3OCC3N12 | CC1CC2C3OCC3N12 | true | CC1CC2C3CCC3C12 | C1CN2C1C1OCC12 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
101,907 | 6.762 | 0.50551 | 0.48392 | 2.0637 | 75.19 | -0.2635 | 0.0189 | 0.2824 | 2,191.6564 | 0.168737 | -477.407704 | -477.396921 | -477.395977 | -477.446433 | 36.83 | OCC(O)CCOC=N | N=COCCC(O)CO | false | CCCCCC(C)CC | 133.147 | 32.4453 | -0.64663 | 4 | 3 | |
89,029 | 4.2946 | 0.73214 | 0.65677 | 2.7755 | 73.46 | -0.2511 | 0.0586 | 0.3097 | 1,701.5022 | 0.158719 | -456.363594 | -456.353683 | -456.352739 | -456.400193 | 35.16 | CC1NC1COC(N)=O | CC1NC1COC(N)=O | true | CC(C)CCC1CC1C | C1CN1 | 130.147 | 31.9211 | -0.558 | 3 | 2 |
119,495 | 4.18837 | 1.00287 | 0.93853 | 1.2515 | 75.45 | -0.23 | 0.0638 | 0.2938 | 1,320.859 | 0.157103 | -422.932941 | -422.924439 | -422.923494 | -422.966605 | 32.371 | CCOC12CC1C1OC21 | CCOC12CC1C1OC12 | false | CCCC12CC1C1CC12 | C1C2C1C1OC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
10,909 | 3.39093 | 2.02549 | 1.46209 | 3.1567 | 62.32 | -0.2283 | 0.0036 | 0.2319 | 857.1607 | 0.117936 | -399.780443 | -399.772767 | -399.771823 | -399.812211 | 28.207 | CN1C2CC2(O)C1=O | CN1C(=O)C2(O)CC12 | false | CC1C(C)C2(C)CC12 | O=C1NC2CC12 | 113.116 | 26.1248 | -1.0382 | 2 | 1 |
68,743 | 2.55049 | 1.74229 | 1.2552 | 3.9527 | 74.24 | -0.238 | -0.0544 | 0.1837 | 1,013.393 | 0.13482 | -421.842843 | -421.834439 | -421.833494 | -421.87542 | 32.127 | CC12CC1(O)C=CC2=O | CC12CC1(O)C=CC2=O | true | CC1CCC2(C)CC12C | O=C1C=CC2CC12 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
4,174 | 3.91594 | 1.58345 | 1.24991 | 0.9391 | 66.56 | -0.2295 | -0.0034 | 0.2261 | 957.0614 | 0.117233 | -399.712995 | -399.705463 | -399.704519 | -399.744821 | 28.054 | ON=C1COC11CC1 | ON=C1COC12CC2 | false | CCC1CCC12CC2 | N=C1COC12CC2 | 113.116 | 27.1385 | 0.3794 | 3 | 1 |
8,436 | 2.61968 | 2.03284 | 1.72816 | 0.2841 | 81.59 | -0.2419 | 0.0841 | 0.326 | 937.8001 | 0.199433 | -313.056042 | -313.047415 | -313.046471 | -313.088012 | 34.367 | CC12CC1CC2(C)C | CC1(C)CC2CC21C | false | CC1(C)CC2CC21C | C1CC2CC12 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
106,648 | 2.69378 | 1.30869 | 1.05338 | 3.497 | 73 | -0.2412 | 0.0051 | 0.2463 | 1,196.3321 | 0.146846 | -439.087558 | -439.078592 | -439.077648 | -439.121315 | 33.382 | CCC12CC1(N)C(=O)O2 | CCC12CC1(N)C(=O)O2 | true | CCC12CC(C)C1(C)C2 | O=C1OC2CC12 | 127.143 | 30.6494 | -0.2068 | 3 | 1 |
17,769 | 5.53192 | 1.31169 | 1.27004 | 4.6154 | 69.93 | -0.2407 | 0.027 | 0.2676 | 980.3335 | 0.131523 | -342.712395 | -342.705551 | -342.704607 | -342.744031 | 26.019 | N#CCN1C2CC1C2 | N#CCN1C2CC1C2 | true | CCCC1C2CC1C2 | C1C2CC1N2 | 108.144 | 29.129 | 0.35658 | 2 | 0 |
66,489 | 3.15447 | 1.70563 | 1.3998 | 1.6613 | 70.57 | -0.2359 | 0.0712 | 0.3072 | 949.0167 | 0.135211 | -421.741687 | -421.73451 | -421.733566 | -421.772744 | 29.587 | CC12OC3C4C1C4(O)C23 | CC12OC3C4C1C4(O)C32 | false | CC12CC3C4C1C4(C)C32 | O1C2C3C1C1C2C31 | 124.139 | 28.6978 | -0.2356 | 2 | 1 |
113,915 | 2.66632 | 1.25354 | 1.0224 | 7.0813 | 72.64 | -0.229 | 0.0241 | 0.2531 | 1,205.3685 | 0.160483 | -456.332321 | -456.323542 | -456.322597 | -456.365892 | 32.946 | [NH3+]CC1CN1CC([O-])=O | [NH3+]CC1CN1CC(=O)[O-] | false | CCC1CC1CC(C)C | C1CN1 | 130.147 | 28.1231 | -3.3376 | 3 | 1 |
111,846 | 2.07923 | 1.58823 | 1.34183 | 2.9081 | 77.55 | -0.2389 | 0.0731 | 0.312 | 1,110.1068 | 0.183041 | -424.214099 | -424.205082 | -424.204138 | -424.24814 | 34.036 | CC12OCCC1C2CO | CC12OCCC1C2CO | true | CCC1C2CCCC12C | C1CC2CC2O1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
12,991 | 2.79307 | 2.67331 | 1.60419 | 3.8106 | 61.07 | -0.2411 | 0.0132 | 0.2543 | 801.2029 | 0.119385 | -399.827557 | -399.820382 | -399.819438 | -399.858763 | 26.821 | CC12OC1CNC2=O | CC12OC1CNC2=O | true | CC1CCC2CC12C | O=C1NCC2OC12 | 113.116 | 26.2877 | -0.7263 | 2 | 1 |
69,508 | 2.50195 | 1.63099 | 1.34278 | 0.9054 | 74.97 | -0.2344 | 0.0735 | 0.3078 | 1,052.3809 | 0.156858 | -422.977744 | -422.968811 | -422.967867 | -423.010641 | 34.429 | CC12CC1(O)C1(C)OC21 | CC12CC1(O)C1(C)OC21 | true | CC12CC1C1(C)CC21C | C1C2C1C1OC21 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
61,454 | 2.5439 | 1.06549 | 0.88807 | 2.0574 | 76.56 | -0.243 | 0.0337 | 0.2767 | 1,391.2596 | 0.168796 | -440.303438 | -440.293176 | -440.292231 | -440.340525 | 35.929 | CC(NC(C)=O)C1CO1 | CC(=O)NC(C)C1CO1 | false | CC(C)CC(C)C1CC1 | C1CO1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
130,185 | 3.17765 | 1.55309 | 1.06623 | 2.2144 | 75.48 | -0.1842 | 0.0362 | 0.2204 | 1,091.2957 | 0.140717 | -414.192509 | -414.184853 | -414.183909 | -414.224392 | 29.742 | NC1=NNC2=C1NCC2 | Nc1n[nH]c2c1NCC2 | false | CC1CCC2CCCC12 | c1n[nH]c2c1NCC2 | 124.147 | 35.1938 | -0.0401 | 3 | 3 |
15,174 | 8.43004 | 0.67283 | 0.65297 | 0.9099 | 80.76 | -0.2383 | 0.0371 | 0.2754 | 1,752.36 | 0.152118 | -347.74697 | -347.737767 | -347.736823 | -347.782598 | 31.544 | COCC#CC1CC1 | COCC#CC1CC1 | true | CCCCCC1CC1 | C1CC1 | 110.156 | 32.376 | 1.0462 | 1 | 0 |
2,161 | 3.57382 | 3.26867 | 1.96367 | 1.7241 | 54.25 | -0.2689 | 0.0189 | 0.2878 | 662.3345 | 0.114285 | -361.729115 | -361.722539 | -361.721595 | -361.759768 | 23.502 | CC1OCOC1=N | CC1OCOC1=N | true | CC1CCCC1C | N=C1COCO1 | 101.105 | 24.2257 | 0.35647 | 3 | 1 |
32,419 | 2.91325 | 1.22482 | 0.92867 | 0.6 | 79.25 | -0.1795 | 0.0555 | 0.235 | 1,289.7508 | 0.159219 | -419.238299 | -419.228245 | -419.227301 | -419.273593 | 36.282 | CCC1=CNC(N)=C1O | CCc1c[nH]c(N)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 126.159 | 36.2479 | 0.8649 | 2 | 3 |
87,223 | 4.24015 | 0.75319 | 0.71901 | 4.7497 | 77.33 | -0.237 | 0.0241 | 0.261 | 1,577.5886 | 0.157366 | -419.184796 | -419.174822 | -419.173878 | -419.220169 | 36.127 | CC1(CC1O)NCC#N | CC1(NCC#N)CC1O | false | CCCCC1(C)CC1C | C1CC1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
24,407 | 3.707 | 1.63453 | 1.15591 | 1.1462 | 78.93 | -0.1716 | 0.0053 | 0.1769 | 1,008.735 | 0.127634 | -400.787483 | -400.780637 | -400.779693 | -400.818508 | 27.576 | C1OC2=C(C=CN2)C=C1 | C1=Cc2cc[nH]c2OC1 | false | C1CCC2CCCC2C1 | C1=Cc2cc[nH]c2OC1 | 121.139 | 35.3217 | 1.4203 | 1 | 1 |
91,328 | 2.78828 | 1.44302 | 1.16153 | 1.3189 | 85.45 | -0.2334 | 0.0821 | 0.3155 | 1,179.3554 | 0.20672 | -388.294584 | -388.286058 | -388.285113 | -388.326985 | 34.847 | CC1CC2(C)CC(C2)O1 | CC1CC2(C)CC(C2)O1 | true | CC1CC2CC(C)(C1)C2 | C1CC2CC(C2)O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
98,846 | 2.67838 | 1.2565 | 1.02188 | 3.5852 | 72.87 | -0.2299 | 0.0259 | 0.2558 | 1,231.7882 | 0.159982 | -456.351057 | -456.341693 | -456.340749 | -456.386539 | 33.6 | CNC(=O)C1NCC1O | CNC(=O)C1NCC1O | true | CCC(C)C1CCC1C | C1CNC1 | 130.147 | 31.8642 | -1.9349 | 3 | 3 |
51,830 | 3.16523 | 1.08626 | 0.88252 | 1.9919 | 66.95 | -0.2586 | -0.031 | 0.2276 | 1,269.3478 | 0.123484 | -475.038858 | -475.030355 | -475.029411 | -475.073389 | 29.529 | N=C1OCOC1CC=O | N=C1OCOC1CC=O | true | CCCC1CCCC1C | N=C1COCO1 | 129.115 | 29.2327 | -0.07443 | 4 | 1 |
70,864 | 2.64766 | 1.54285 | 1.16655 | 0.2685 | 90.66 | -0.2318 | 0.0946 | 0.3264 | 1,181.5265 | 0.204508 | -351.127694 | -351.118436 | -351.117492 | -351.160652 | 36.76 | CC12CC3(C)CC1(C)C23 | CC12CC3(C)C1C3(C)C2 | false | CC12CC3(C)C1C3(C)C2 | C1C2CC3C1C23 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
713 | 8.11323 | 4.36927 | 4.15208 | 3.1711 | 41.15 | -0.256 | 0.0396 | 0.2955 | 376.0072 | 0.072361 | -305.057353 | -305.053089 | -305.052145 | -305.084646 | 16.443 | O1C2C1C1OC21 | O1C2C1C1OC21 | true | C1C2C1C1CC21 | O1C2C1C1OC21 | 84.074 | 17.322 | -0.4652 | 2 | 0 |
54,557 | 3.15 | 1.5733 | 1.21098 | 3.0421 | 69.6 | -0.2348 | -0.0307 | 0.2041 | 1,018.2536 | 0.122196 | -437.777898 | -437.770025 | -437.76908 | -437.811558 | 29.18 | CC(=O)C12OC3C1NC23 | CC(=O)C12OC3C1NC32 | false | CC(C)C12CC3C1CC32 | N1C2C3OC2C13 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
101,469 | 3.3136 | 0.94073 | 0.77566 | 1.3381 | 82.01 | -0.2485 | 0.0803 | 0.3288 | 1,523.8007 | 0.205827 | -425.433871 | -425.423739 | -425.422795 | -425.469784 | 36.717 | CC(CO)C1CCCO1 | CC(CO)C1CCCO1 | true | CCC(C)C1CCCC1 | C1CCOC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
75,140 | 3.1532 | 1.16986 | 1.07071 | 1.1275 | 88.08 | -0.2329 | 0.0299 | 0.2628 | 1,285.6426 | 0.204607 | -388.316896 | -388.307256 | -388.306312 | -388.350449 | 37.624 | CC1=CCC(C)(C)OC1 | CC1=CCC(C)(C)OC1 | true | CC1CCC(C)(C)CC1 | C1=CCOCC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
56,632 | 2.15576 | 1.32539 | 1.15567 | 1.2283 | 77.46 | -0.2456 | 0.0497 | 0.2953 | 1,190.6141 | 0.155483 | -422.970693 | -422.960654 | -422.95971 | -423.005133 | 37.919 | CC(C#C)C1(O)CC1O | C#CC(C)C1(O)CC1O | false | CCC(C)C1(C)CC1C | C1CC1 | 126.155 | 33.5706 | -0.2486 | 2 | 2 |
3,313 | 5.50326 | 2.2117 | 2.1037 | 2.0513 | 57.12 | -0.2383 | -0.0285 | 0.2098 | 657.8202 | 0.113629 | -324.531139 | -324.524923 | -324.523979 | -324.561569 | 22.567 | O=CC1CN2CC12 | O=CC1CN2CC12 | true | CCC1CC2CC12 | C1CN2CC12 | 97.117 | 24.915 | -0.5007 | 2 | 0 |
82,295 | 2.31157 | 1.68752 | 1.34264 | 1.3625 | 77.13 | -0.237 | 0.0711 | 0.3081 | 1,070.4235 | 0.181192 | -424.218382 | -424.209247 | -424.208303 | -424.251688 | 35.745 | CC1(C)OC2CC2C1O | CC1(C)OC2CC2C1O | true | CC1C2CC2CC1(C)C | C1CC2CC2O1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
29,139 | 3.14586 | 1.37751 | 0.96442 | 4.1007 | 78.73 | -0.199 | -0.0358 | 0.1632 | 1,176.604 | 0.124917 | -437.955562 | -437.947396 | -437.946451 | -437.987999 | 31.292 | CC1=COC(=O)C(N)=C1 | Cc1coc(=O)c(N)c1 | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 125.127 | 34.1274 | 0.53042 | 3 | 1 |
52,008 | 1.95267 | 0.7359 | 0.65115 | 6.5942 | 79.05 | -0.2612 | -0.0749 | 0.1864 | 1,761.2873 | 0.108617 | -412.991843 | -412.980438 | -412.979494 | -413.032839 | 36.152 | [NH2+]=CNC[C-](C#N)C#N | N#C[C-](C#N)CNC=[NH2+] | false | CCCCC(CC)CC | 122.131 | 30.4611 | -2.01495 | 2 | 2 | |
13,936 | 3.37686 | 1.79806 | 1.45884 | 2.5675 | 67.1 | -0.2476 | 0.0673 | 0.3149 | 919.8977 | 0.153336 | -384.900518 | -384.892706 | -384.891762 | -384.933256 | 28.562 | CC1COC11COC1 | CC1COC12COC2 | false | CC1CCC12CCC2 | C1CC2(COC2)O1 | 114.144 | 28.666 | 0.4217 | 2 | 0 |
109,578 | 2.01677 | 1.43785 | 1.05599 | 2.8721 | 80.31 | -0.2527 | 0.0497 | 0.3023 | 1,260.6681 | 0.20518 | -425.412915 | -425.402817 | -425.401873 | -425.447285 | 38.574 | CC1C(C)C(CO)C1O | CC1C(C)C(CO)C1O | true | CCC1C(C)C(C)C1C | C1CCC1 | 130.187 | 34.9106 | 0.2416 | 2 | 2 |
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