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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
71,443 | 3.95607 | 1.40473 | 1.24251 | 4.1902 | 75.14 | -0.2396 | -0.0081 | 0.2315 | 1,037.8982 | 0.148562 | -401.934918 | -401.9275 | -401.926556 | -401.966588 | 29.484 | CC12CN3C1C2CC3=O | CC12CN3C(=O)CC1C32 | false | CC1CC2C3C1CC23C | O=C1CC2C3CN1C23 | 123.155 | 31.715 | 0.237 | 1 | 0 |
642 | 7.87479 | 2.95258 | 2.68219 | 1.8251 | 53.32 | -0.241 | 0.0696 | 0.3106 | 534.4491 | 0.120166 | -270.389803 | -270.384161 | -270.383217 | -270.418893 | 20.683 | C1CC11COC1 | C1CC12COC2 | false | C1CC2(C1)CC2 | C1CC12COC2 | 84.118 | 22.486 | 0.7968 | 1 | 0 |
120,713 | 2.67837 | 1.20784 | 0.90962 | 3.6492 | 73.21 | -0.2432 | 0.0362 | 0.2794 | 1,293.6166 | 0.158311 | -456.338322 | -456.328526 | -456.327582 | -456.37368 | 34.965 | COCC1CN1C(N)=O | COCC1CN1C(N)=O | true | CCCC1CC1C(C)C | C1CN1 | 130.147 | 31.9534 | -0.6043 | 2 | 1 |
40,203 | 3.01986 | 1.5617 | 1.26103 | 1.5123 | 74.23 | -0.246 | 0.0596 | 0.3056 | 1,038.312 | 0.160751 | -422.999335 | -422.99188 | -422.990936 | -423.031363 | 29.322 | C1OC11CCC2COC12 | C1CC2(CO2)C2OCC12 | false | C1CC2C1CCC21CC1 | C1CC2(CO2)C2OCC12 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
86,374 | 2.26549 | 1.36234 | 0.96041 | 2.1778 | 70.09 | -0.258 | 0.01 | 0.268 | 1,229.9397 | 0.146487 | -476.196816 | -476.18762 | -476.186676 | -476.231547 | 33.595 | OC1CC(O)C1OC=N | N=COC1C(O)CC1O | false | CCCC1C(C)CC1C | C1CCC1 | 131.131 | 30.2873 | -0.89583 | 4 | 3 |
3,238 | 5.35737 | 2.71072 | 2.33645 | 2.6057 | 56.36 | -0.221 | 0.0688 | 0.2898 | 604.2059 | 0.113322 | -324.473588 | -324.467734 | -324.46679 | -324.502715 | 23.505 | OC12CC1N1CC21 | OC12CC1N1CC12 | false | CC12CC1C1CC12 | C1C2C1N1CC21 | 97.117 | 23.8488 | -0.8124 | 2 | 1 |
49,281 | 2.10462 | 1.70872 | 1.00874 | 7.782 | 76.23 | -0.2319 | -0.0473 | 0.1846 | 1,120.1768 | 0.113803 | -416.84162 | -416.833452 | -416.832507 | -416.875098 | 29.105 | O=CC1=CNCC1C#N | N#CC1CNC=C1C=O | false | CCC1CCCC1CC | C1=CNCC1 | 122.127 | 31.2527 | -0.18782 | 3 | 1 |
114,400 | 2.95315 | 1.1409 | 1.12168 | 3.8016 | 78.74 | -0.2375 | -0.0003 | 0.2372 | 1,224.7483 | 0.171444 | -403.144026 | -403.135522 | -403.134578 | -403.177551 | 32.176 | CCC1CN2C1CC2=O | CCC1CN2C(=O)CC12 | false | CCC1CC2C(C)CC12 | O=C1CC2CCN12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
48,188 | 1.63703 | 1.51752 | 1.36738 | 2.0529 | 76.97 | -0.2617 | -0.0454 | 0.2163 | 1,089.7044 | 0.082844 | -382.168481 | -382.158792 | -382.157848 | -382.203081 | 34.433 | O=CC(C#C)(C#C)C#C | C#CC(C#C)(C#C)C=O | false | CCC(CC)(CC)CC | 116.119 | 34.996 | 0.0713 | 1 | 0 | |
70,446 | 2.89044 | 1.24072 | 1.01802 | 1.7071 | 82.72 | -0.2409 | 0.0878 | 0.3286 | 1,257.1149 | 0.181815 | -387.046896 | -387.038147 | -387.037203 | -387.08044 | 33.746 | CC12OC1CC2C1CC1 | CC12OC1CC2C1CC1 | true | CC12CC1CC2C1CC1 | C1CC1C1CC2OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
77,915 | 2.21772 | 1.43584 | 1.40416 | 2.7106 | 76.49 | -0.2313 | 0.0063 | 0.2376 | 1,086.216 | 0.157272 | -422.991451 | -422.982192 | -422.981248 | -423.024857 | 34.77 | CC1C2C(O)C1(C)C2=O | CC1C2C(=O)C1(C)C2O | false | CC1C2C(C)C1(C)C2C | O=C1C2CC1C2 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
10,892 | 3.22444 | 1.97207 | 1.53329 | 3.3734 | 58.15 | -0.2353 | -0.039 | 0.1963 | 838.8629 | 0.105079 | -419.647004 | -419.639506 | -419.638562 | -419.678729 | 27.543 | CC12OC1C(=O)C2O | CC12OC1C(=O)C2O | true | CC1C(C)C2(C)CC12 | O=C1CC2OC12 | 114.1 | 24.2918 | -0.9125 | 3 | 1 |
32,057 | 3.81209 | 1.13287 | 0.87814 | 7.0312 | 71.58 | -0.2323 | -0.0524 | 0.1799 | 1,231.7918 | 0.113953 | -454.002541 | -453.994478 | -453.993534 | -454.036145 | 28.975 | OCC1=CC=NC(=O)N1 | O=c1nccc(CO)[nH]1 | false | CCC1CCCC(C)C1 | O=c1nccc[nH]1 | 126.115 | 30.7805 | -0.7378 | 3 | 2 |
40,402 | 3.58665 | 1.35978 | 1.20139 | 1.7399 | 75.35 | -0.2419 | 0.0162 | 0.2581 | 1,075.2346 | 0.149019 | -401.929825 | -401.922411 | -401.921466 | -401.962001 | 29.207 | C1CC1C12CC1N=CO2 | C1=NC2CC2(C2CC2)O1 | false | C1CC2CC2(C2CC2)C1 | C1=NC2CC2(C2CC2)O1 | 123.155 | 33.437 | 0.966 | 2 | 0 |
122,596 | 3.80798 | 0.77871 | 0.67961 | 3.4117 | 72.85 | -0.2531 | -0.0016 | 0.2515 | 1,670.1995 | 0.157758 | -460.177834 | -460.168267 | -460.167323 | -460.213748 | 33.154 | CCCOC1COC1=O | CCCOC1COC1=O | true | CCCCC1CCC1C | O=C1CCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
72,391 | 2.61021 | 1.94225 | 1.38195 | 1.2624 | 78.96 | -0.2334 | 0.0221 | 0.2554 | 971.977 | 0.161155 | -385.865615 | -385.858386 | -385.857442 | -385.896725 | 30.285 | OC12CC=CC3CC1C23 | OC12CC=CC3CC1C32 | false | CC12CCCC3CC1C32 | C1=CC2CC3C(C1)C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
22,956 | 2.78069 | 0.89124 | 0.71203 | 0.8034 | 82.49 | -0.2346 | 0.001 | 0.2356 | 1,586.3564 | 0.133867 | -417.9062 | -417.896432 | -417.895488 | -417.942572 | 33.909 | CC#CC1NCC1=NO | CC#CC1NCC1=NO | true | CCCC1CCC1CC | N=C1CNC1 | 124.143 | 34.4622 | -0.1883 | 3 | 2 |
99,643 | 2.35869 | 1.15153 | 0.84457 | 1.3556 | 82.11 | -0.231 | 0.0407 | 0.2716 | 1,390.9869 | 0.168488 | -403.070889 | -403.060801 | -403.059857 | -403.106134 | 36.98 | CN1CC1C(CO)C#C | C#CC(CO)C1CN1C | false | CCC(CC)C1CC1C | C1CN1 | 125.171 | 35.8268 | -0.4579 | 2 | 1 |
104,280 | 2.13004 | 1.18797 | 1.03564 | 2.8971 | 86.33 | -0.2412 | -0.0236 | 0.2176 | 1,336.4876 | 0.203856 | -388.298657 | -388.288462 | -388.287518 | -388.334078 | 37.786 | CCC1(C)CCC1C=O | CCC1(C)CCC1C=O | true | CCC1CCC1(C)CC | C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
127,480 | 3.33357 | 1.24557 | 0.91305 | 1.3403 | 84.52 | -0.2011 | -0.0134 | 0.1877 | 1,229.5142 | 0.124571 | -396.9226 | -396.913676 | -396.912731 | -396.956506 | 32.703 | CN1N=C(N)C=C1C#C | C#Cc1cc(N)nn1C | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 121.143 | 35.5554 | -0.0164 | 3 | 1 |
74,220 | 2.26168 | 1.52135 | 0.96988 | 5.3326 | 80.26 | -0.2538 | -0.0345 | 0.2194 | 1,227.1777 | 0.160135 | -423.075765 | -423.067243 | -423.066299 | -423.109088 | 32.002 | CC1=CC(=O)OCCC1 | CC1=CC(=O)OCCC1 | true | CC1CCCCC(C)C1 | O=C1C=CCCCO1 | 126.155 | 33.95 | 1.2697 | 2 | 0 |
12,720 | 3.04213 | 2.35646 | 1.75685 | 4.0755 | 57.32 | -0.2604 | -0.0091 | 0.2513 | 772.0608 | 0.106582 | -419.676058 | -419.669166 | -419.668222 | -419.707081 | 25.379 | CC12OCC1OC2=O | CC12OCC1OC2=O | true | CC1CC2CCC12C | O=C1OC2COC12 | 114.1 | 24.237 | -0.2993 | 3 | 0 |
74,928 | 2.55498 | 1.9113 | 1.33984 | 1.7532 | 79.99 | -0.2174 | 0.0083 | 0.2257 | 1,008.935 | 0.158701 | -385.855358 | -385.847435 | -385.84649 | -385.887248 | 31.67 | CC1=CC2OC3C2C13C | CC1=CC2OC3C2C13C | true | CC1CC2CC3C2C13C | C1=CC2C3OC1C23 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
88,403 | 2.22044 | 1.32867 | 0.95923 | 3.613 | 73.38 | -0.2626 | -0.0517 | 0.2109 | 1,241.3793 | 0.134048 | -417.997344 | -417.987892 | -417.986948 | -418.032782 | 32.895 | CC1NC1C(C=O)C#N | CC1NC1C(C#N)C=O | false | CCC(CC)C1CC1C | C1CN1 | 124.143 | 31.5527 | -0.31462 | 3 | 1 |
104,465 | 3.18665 | 1.22648 | 1.09925 | 1.5718 | 66.47 | -0.2578 | 0.071 | 0.3288 | 1,149.0133 | 0.159971 | -497.292123 | -497.283599 | -497.282654 | -497.32494 | 32.952 | OCC1(O)COCOC1 | OCC1(O)COCOC1 | true | CCC1(C)CCCCC1 | C1COCOC1 | 134.131 | 28.8066 | -1.2859 | 4 | 2 |
64,770 | 2.96445 | 1.17802 | 1.0893 | 1.3627 | 76.6 | -0.2504 | 0.0496 | 0.3 | 1,199.2473 | 0.15734 | -422.995305 | -422.986042 | -422.985098 | -423.02966 | 34.222 | CC1(CC#C)COCO1 | C#CCC1(C)COCO1 | false | CCCC1(C)CCCC1 | C1COCO1 | 126.155 | 33.759 | 0.7727 | 2 | 0 |
93,819 | 2.35893 | 1.32218 | 0.99697 | 2.0722 | 88.27 | -0.2382 | 0.0165 | 0.2547 | 1,304.8413 | 0.206265 | -388.318025 | -388.308482 | -388.307538 | -388.351886 | 37.177 | CC1CCC(O)C=C1C | CC1=CC(O)CCC1C | false | CC1CCC(C)C(C)C1 | C1=CCCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
49,388 | 2.54469 | 1.83558 | 1.42891 | 2.6881 | 75.63 | -0.2303 | -0.0326 | 0.1978 | 961.9827 | 0.147791 | -401.866922 | -401.85945 | -401.858506 | -401.898894 | 29.184 | O=CC1C2C3CCC3N12 | O=CC1C2C3CCC3N12 | true | CCC1C2C3CCC3C12 | C1CC2C1C1CN21 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
100,725 | 2.75562 | 1.00979 | 0.78444 | 6.3528 | 78.81 | -0.245 | 0.0318 | 0.2768 | 1,493.8976 | 0.19371 | -441.532616 | -441.522376 | -441.521432 | -441.568016 | 37.986 | CCC([NH3+])C(C)C([O-])=O | CCC([NH3+])C(C)C(=O)[O-] | false | CCC(C)C(C)C(C)C | 131.175 | 31.1381 | -1.6071 | 2 | 1 | |
105,933 | 3.3496 | 1.55838 | 1.36359 | 2.2223 | 73.83 | -0.218 | 0.0554 | 0.2734 | 980.6145 | 0.148882 | -401.840965 | -401.833752 | -401.832807 | -401.872848 | 28.632 | OCC12C3C1N1CC2C31 | OCC12C3CN4C3C1C42 | false | CCC12C3CC4C3C1C42 | C1C2C3C4C2N1C34 | 123.155 | 30.7808 | -0.7089 | 2 | 1 |
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 |
4,647 | 6.85596 | 1.32952 | 1.12134 | 1.6648 | 69.63 | -0.2298 | -0.0151 | 0.2147 | 1,005.9581 | 0.094867 | -361.472229 | -361.464946 | -361.464002 | -361.503851 | 26.392 | CC1=NC(=CO1)C#C | C#Cc1coc(C)n1 | false | CCC1CCC(C)C1 | c1cocn1 | 107.112 | 29.175 | 0.96432 | 2 | 0 |
74,447 | 2.61992 | 1.37354 | 1.16527 | 0.3198 | 91.95 | -0.2251 | 0.0325 | 0.2576 | 1,217.9119 | 0.206239 | -351.175931 | -351.167003 | -351.166059 | -351.209014 | 35.363 | CC1=CC2(C)CCC2C1 | CC1=CC2(C)CCC2C1 | true | CC1CC2CCC2(C)C1 | C1=CC2CCC2C1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
127,722 | 2.15129 | 1.65564 | 0.99917 | 3.2824 | 75.55 | -0.2438 | -0.0047 | 0.2391 | 1,188.6258 | 0.147409 | -435.271013 | -435.261483 | -435.260539 | -435.306181 | 33.122 | CN1N=NC(C)=C1CO | Cc1nnn(C)c1CO | false | CCC1C(C)CCC1C | c1c[nH]nn1 | 127.147 | 31.6628 | -0.38418 | 4 | 1 |
1,666 | 4.81876 | 1.79181 | 1.50749 | 2.0557 | 57.51 | -0.2358 | 0.0132 | 0.2491 | 856.831 | 0.135627 | -362.941781 | -362.933249 | -362.932304 | -362.974805 | 29.208 | COC(=O)C(C)N | COC(=O)C(C)N | true | CCC(C)C(C)C | 103.121 | 25.6654 | -0.4934 | 3 | 1 | |
92,179 | 2.63302 | 1.85817 | 1.63342 | 1.3193 | 80.95 | -0.235 | 0.0849 | 0.3199 | 958.975 | 0.185538 | -387.063586 | -387.056517 | -387.055573 | -387.094511 | 30.111 | CC1OC2CC3C2CC13 | CC1OC2CC3C1CC23 | false | CC1CC2CC3C1CC23 | C1OC2CC3C1CC23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
131,148 | 3.73512 | 1.25881 | 1.03136 | 2.1091 | 70.78 | -0.2547 | -0.0123 | 0.2425 | 1,130.8274 | 0.124284 | -437.861159 | -437.853446 | -437.852502 | -437.893954 | 29.475 | OC1(CC1)C1=NOC=C1 | OC1(c2ccon2)CC1 | false | CC1(C2CCCC2)CC1 | c1cc(C2CC2)no1 | 125.127 | 29.6338 | 0.656 | 3 | 1 |
92,682 | 2.88466 | 1.31466 | 0.99241 | 2.6944 | 76.96 | -0.2584 | -0.045 | 0.2134 | 1,168.7533 | 0.137666 | -418.030651 | -418.022112 | -418.021168 | -418.064168 | 31.758 | NC1C(O)CC=C1C#N | N#CC1=CCC(O)C1N | false | CCC1CCC(C)C1C | C1=CCCC1 | 124.143 | 32.2952 | -0.47172 | 3 | 2 |
53,014 | 4.42343 | 0.8797 | 0.81693 | 1.9259 | 86.01 | -0.2365 | 0.0359 | 0.2724 | 1,486.1501 | 0.159054 | -385.870478 | -385.861574 | -385.86063 | -385.905153 | 32.679 | CC#CC12CCCC1O2 | CC#CC12CCCC1O2 | true | CCCC12CCCC1C2 | C1CC2OC2C1 | 122.167 | 34.905 | 1.3312 | 1 | 0 |
123,557 | 3.96271 | 1.57909 | 1.2378 | 4.7316 | 73.66 | -0.2293 | 0.0018 | 0.2311 | 973.4401 | 0.128658 | -396.916699 | -396.910415 | -396.909471 | -396.947221 | 25.655 | C1C2CC3=C(N=NN3)C12 | C1c2[nH]nnc2C2CC12 | false | C1CC2CC3CC3C2C1 | C1c2[nH]nnc2C2CC12 | 121.143 | 30.9347 | 0.4643 | 2 | 1 |
71,362 | 3.01108 | 1.89187 | 1.54498 | 2.8456 | 74.17 | -0.226 | 0.0774 | 0.3034 | 906.8987 | 0.148877 | -401.857454 | -401.850639 | -401.849695 | -401.888208 | 28.56 | CC12OC3C1C1NC1C23 | CC12OC3C1C1NC1C32 | false | CC12CC3C1C1CC1C32 | N1C2C1C1C3OC1C23 | 123.155 | 30.9697 | -0.2561 | 2 | 1 |
99,530 | 2.22915 | 1.2069 | 0.82876 | 1.1821 | 83.14 | -0.2585 | 0.0366 | 0.2951 | 1,383.6422 | 0.155379 | -385.817037 | -385.806515 | -385.805571 | -385.852551 | 38.531 | CC(C#C)C(CO)C#C | C#CC(C)C(C#C)CO | false | CCC(C)C(CC)CC | 122.167 | 37.4058 | 0.4974 | 1 | 1 | |
129,710 | 2.40155 | 1.92255 | 1.06863 | 5.4128 | 66.64 | -0.2246 | -0.0604 | 0.1642 | 1,014.497 | 0.089765 | -489.897095 | -489.88959 | -489.888646 | -489.928884 | 28.618 | NC1=C(O)C(=O)ON=C1 | Nc1cnoc(=O)c1O | false | CC1CCCC(C)C1C | O=c1cccno1 | 128.087 | 28.8502 | -0.6774 | 5 | 2 |
11,405 | 5.4296 | 1.17311 | 1.00966 | 0.8417 | 78.11 | -0.2278 | 0.0319 | 0.2597 | 1,209.9123 | 0.17653 | -349.016152 | -349.00748 | -349.006536 | -349.049529 | 31.786 | COC1CC=C(C)C1 | COC1CC=C(C)C1 | true | CCC1CCC(C)C1 | C1=CCCC1 | 112.172 | 33.788 | 1.7415 | 1 | 0 |
65,695 | 3.10719 | 0.97 | 0.92258 | 0.9098 | 76.31 | -0.2769 | 0.0013 | 0.2783 | 1,321.3431 | 0.134213 | -418.007316 | -417.998069 | -417.997125 | -418.041742 | 33.202 | CC1(CC1C#N)OC=N | CC1(OC=N)CC1C#N | false | CCCC1(C)CC1CC | C1CC1 | 124.143 | 31.9937 | 0.91225 | 3 | 1 |
92,177 | 2.67859 | 1.88883 | 1.68719 | 0.194 | 72.49 | -0.2387 | 0.0606 | 0.2993 | 912.0533 | 0.161586 | -422.993285 | -422.986445 | -422.985501 | -423.024109 | 28.525 | CC1CC2OC3C2OC13 | CC1CC2OC3C1OC23 | false | CC1CC2CC3C1CC23 | C1CC2OC3C1OC23 | 126.155 | 31.103 | 0.561 | 2 | 0 |
35,066 | 2.50614 | 1.50512 | 1.47732 | 5.0971 | 72.58 | -0.2314 | 0.0305 | 0.262 | 996.0554 | 0.138278 | -417.988538 | -417.980827 | -417.979883 | -418.020878 | 29.473 | N#CC1C2NCCOC12 | N#CC1C2NCCOC12 | true | CCC1C2CCCCC12 | C1COC2CC2N1 | 124.143 | 30.6337 | -0.50322 | 3 | 1 |
31,547 | 3.26633 | 1.16244 | 0.87536 | 2.7066 | 77.66 | -0.1877 | 0.0399 | 0.2276 | 1,332.6916 | 0.147886 | -435.30403 | -435.294464 | -435.293519 | -435.338421 | 34.341 | CNC1=NC(C)=C(N)O1 | CNc1nc(C)c(N)o1 | false | CCC1CC(C)C(C)C1 | c1cocn1 | 127.147 | 35.1991 | 0.60692 | 4 | 2 |
43,447 | 2.97048 | 1.51642 | 1.09321 | 1.0393 | 73.62 | -0.2281 | -0.0027 | 0.2254 | 1,077.7462 | 0.126051 | -434.113651 | -434.105899 | -434.104955 | -434.145818 | 30.137 | N=C1NC(=O)C2(CC2)N1 | N=C1NC(=O)C2(CC2)N1 | true | CC1CC(C)C2(CC2)C1 | N=C1NC(=O)C2(CC2)N1 | 125.131 | 30.9701 | -0.82683 | 2 | 3 |
47,451 | 2.91437 | 1.35644 | 1.0043 | 2.7632 | 68.29 | -0.2688 | 0.0019 | 0.2708 | 1,166.7995 | 0.136441 | -458.982624 | -458.974543 | -458.973599 | -459.016349 | 29.19 | O=C1OCOC1C1CC1 | O=C1OCOC1C1CC1 | true | CC1CCCC1C1CC1 | O=C1OCOC1C1CC1 | 128.127 | 28.556 | 0.2959 | 3 | 0 |
42,846 | 2.69778 | 1.8749 | 1.61979 | 1.9281 | 74.44 | -0.2075 | -0.012 | 0.1955 | 910.5678 | 0.150099 | -401.91467 | -401.907875 | -401.906931 | -401.945799 | 27.649 | O=C1C2CC1N1CCC21 | O=C1C2CC1N1CCC21 | true | CC1C2CC1C1CCC21 | O=C1C2CC1N1CCC21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
104,632 | 2.60496 | 1.17411 | 0.96068 | 3.6376 | 77.17 | -0.2322 | 0.0234 | 0.2556 | 1,289.0028 | 0.15846 | -419.187702 | -419.178208 | -419.177263 | -419.222268 | 34.346 | CN1CC(CO)(C1)C#N | CN1CC(C#N)(CO)C1 | false | CCC1(CC)CC(C)C1 | C1CNC1 | 126.159 | 32.6288 | -0.56592 | 3 | 1 |
54,023 | 2.23661 | 1.60078 | 1.00186 | 2.4501 | 64.79 | -0.2545 | -0.0308 | 0.2237 | 1,127.84 | 0.113144 | -487.332743 | -487.323887 | -487.322943 | -487.367155 | 32.322 | NC(=N)N(C=O)C(N)=O | N=C(N)N(C=O)C(N)=O | false | CCC(C(C)C)C(C)C | 130.107 | 29.4005 | -1.58303 | 3 | 3 | |
82,664 | 2.92847 | 1.70208 | 1.34683 | 3.5827 | 75.21 | -0.2424 | -0.0187 | 0.2237 | 986.2444 | 0.149273 | -401.904162 | -401.897064 | -401.89612 | -401.935494 | 28.594 | CC1C2CN3C2C(=O)C13 | CC1C2CN3C1C(=O)C23 | false | CC1C2CC3C1C(C)C23 | O=C1C2CC3CN2C13 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
82,051 | 2.79382 | 1.48335 | 1.26455 | 2.7694 | 78.02 | -0.226 | 0.0698 | 0.2958 | 1,088.2403 | 0.170934 | -403.084271 | -403.075989 | -403.075045 | -403.117149 | 31.922 | CC1N2CC2C11CCO1 | CC1N2CC2C12CCO2 | false | CC1C2CC2C12CCC2 | C1CC2(CN3CC32)O1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
52,358 | 9.90897 | 0.41202 | 0.39948 | 1.1188 | 79.32 | -0.2591 | -0.0681 | 0.191 | 2,505.0832 | 0.120608 | -437.847294 | -437.837007 | -437.836062 | -437.885137 | 33.055 | O=CCNCC#CC=O | O=CC#CCNCC=O | false | CCCCCCCCC | 125.127 | 32.7737 | -1.0228 | 3 | 1 | |
107,725 | 3.77394 | 1.15072 | 1.08419 | 1.7013 | 86.17 | -0.2279 | 0.0849 | 0.3129 | 1,255.8455 | 0.193985 | -367.162492 | -367.153686 | -367.152741 | -367.195664 | 34.523 | CCC12CC3(C)CN1C23 | CCC12CC3(C)CN1C32 | false | CCC12CC3(C)CC1C32 | C1C2CN3C1C23 | 123.199 | 36.24 | 1.243 | 1 | 0 |
12,309 | 3.12302 | 2.37023 | 1.42102 | 4.4649 | 51.03 | -0.266 | -0.0916 | 0.1744 | 798.1861 | 0.083844 | -455.642499 | -455.635841 | -455.634897 | -455.674024 | 23.57 | O=C1COCOC1=O | O=C1COCOC1=O | true | CC1CCCCC1C | O=C1COCOC1=O | 116.072 | 21.918 | -0.9136 | 4 | 0 |
115,869 | 2.49678 | 1.43489 | 1.08419 | 3.8511 | 74.81 | -0.2338 | 0.0681 | 0.3019 | 1,172.7592 | 0.17149 | -440.262584 | -440.253806 | -440.252862 | -440.29591 | 33.443 | CC12NC1COC2CO | CC12NC1COC2CO | true | CCC1CCC2CC12C | C1OCC2NC12 | 129.159 | 32.1545 | -0.892 | 3 | 2 |
95,557 | 2.37736 | 1.59072 | 1.02087 | 0.9375 | 89.94 | -0.208 | -0.0196 | 0.1884 | 1,218.3451 | 0.182586 | -387.100453 | -387.091564 | -387.09062 | -387.133733 | 34.478 | CC1OCC=CC=C1C | CC1=CC=CCOC1C | false | CC1CCCCCC1C | C1=CCOCC=C1 | 124.183 | 38.311 | 1.9076 | 1 | 0 |
20,140 | 4.73242 | 1.53465 | 1.44994 | 1.9712 | 66.62 | -0.2375 | 0.0769 | 0.3144 | 905.2205 | 0.143056 | -363.781424 | -363.774468 | -363.773524 | -363.812967 | 26.426 | C1OC1C1CC2CN12 | C1OC1C1CC2CN21 | false | C1CC1C1CC2CC21 | C1OC1C1CC2CN21 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
36,661 | 4.22347 | 0.9451 | 0.90095 | 5.0668 | 69.32 | -0.2494 | 0.0093 | 0.2587 | 1,290.524 | 0.123693 | -437.824333 | -437.816237 | -437.815293 | -437.858126 | 29.077 | N#CCOC1C2COC12 | N#CCOC1C2COC21 | false | CCCCC1C2CCC12 | C1OC2CC12 | 125.127 | 28.583 | -0.07622 | 3 | 0 |
91,967 | 2.52127 | 1.73264 | 1.42512 | 1.4094 | 67.07 | -0.2546 | 0.058 | 0.3126 | 962.9971 | 0.136361 | -458.92809 | -458.920726 | -458.919782 | -458.959717 | 29.315 | OC1CC2OC2C11CO1 | OC1CC2OC2C12CO2 | false | CC1CC2CC2C12CC2 | C1CC2(CO2)C2OC12 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
6,982 | 2.56102 | 2.12752 | 1.67552 | 0.6014 | 69.91 | -0.2604 | 0.0704 | 0.3308 | 898.9104 | 0.176449 | -386.157443 | -386.148607 | -386.147663 | -386.19046 | 33.603 | CC1(O)CCCC1O | CC1(O)CCCC1O | true | CC1CCCC1(C)C | C1CCCC1 | 116.16 | 30.4816 | 0.2822 | 2 | 2 |
69,375 | 3.24344 | 1.34958 | 1.1747 | 1.1955 | 75.47 | -0.2347 | 0.0785 | 0.3132 | 1,115.3481 | 0.158114 | -422.964573 | -422.956295 | -422.95535 | -422.997454 | 31.736 | CC12CC1C(O2)C1CO1 | CC12CC1C(C1CO1)O2 | false | CC12CC(C3CC3)C1C2 | C1OC1C1OC2CC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
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 |
100,357 | 2.15186 | 1.11027 | 0.95903 | 3.4263 | 75.42 | -0.242 | -0.0185 | 0.2235 | 1,352.9588 | 0.1783 | -461.35821 | -461.347302 | -461.346357 | -461.394675 | 38.771 | COC(C)(CO)CC=O | COC(C)(CO)CC=O | true | CCCC(C)(CC)CC | 132.159 | 33.1808 | -0.0272 | 3 | 1 | |
59,440 | 2.63446 | 1.05778 | 0.9531 | 3.2308 | 80.11 | -0.2491 | -0.028 | 0.2211 | 1,387.1538 | 0.178659 | -424.233979 | -424.223452 | -424.222508 | -424.27011 | 37.527 | CC(C)C1OC1C(C)=O | CC(=O)C1OC1C(C)C | false | CC(C)C1CC1C(C)C | C1CO1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
130,491 | 4.07546 | 1.84821 | 1.27156 | 2.0303 | 65.27 | -0.2865 | -0.1183 | 0.1682 | 856.9746 | 0.069083 | -447.713773 | -447.708229 | -447.707285 | -447.743729 | 21.322 | O1C=NC2=NC=NC2=N1 | c1nc2nconc-2n1 | false | C1CCC2CCCC2C1 | c1nc2nconc-2n1 | 122.087 | 26.51 | -0.0356 | 5 | 0 |
73,703 | 2.67329 | 2.00557 | 1.35884 | 1.8766 | 74.54 | -0.2329 | 0.0723 | 0.3052 | 971.7686 | 0.160168 | -422.96783 | -422.960576 | -422.959632 | -422.999012 | 29.857 | CC12OCCC3C1OC23 | CC12OCCC3C1OC32 | false | CC12CCCC3C1CC32 | C1CC2C3OC2C3O1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
61,150 | 3.41407 | 0.98927 | 0.85691 | 3.8287 | 69.5 | -0.2973 | -0.0711 | 0.2263 | 1,290.5502 | 0.099877 | -432.902238 | -432.892973 | -432.892029 | -432.937373 | 31.07 | CN(CC#N)C(=O)C#N | CN(CC#N)C(=O)C#N | true | CCCC(C)C(C)CC | 123.115 | 28.863 | -0.50804 | 3 | 0 | |
114,335 | 2.70086 | 1.48239 | 1.25704 | 2.2983 | 71.03 | -0.2514 | 0.077 | 0.3284 | 1,076.0704 | 0.1593 | -460.136531 | -460.128163 | -460.127219 | -460.16942 | 31.989 | CC1C2OC(CO)OC12 | CC1C2OC(CO)OC12 | true | CCC1CC2C(C)C2C1 | C1OC2CC2O1 | 130.143 | 29.7838 | -0.2615 | 3 | 1 |
113,547 | 2.93322 | 1.00995 | 0.90981 | 1.3887 | 83.2 | -0.2378 | 0.0706 | 0.3084 | 1,419.1354 | 0.193763 | -404.317222 | -404.307619 | -404.306675 | -404.35183 | 36.287 | CCC1NC11CCC1O | CCC1NC12CCC2O | false | CCC1CC12CCC2C | C1CC2(C1)CN2 | 127.187 | 35.1865 | 0.2617 | 2 | 2 |
25,625 | 3.62097 | 0.98099 | 0.77618 | 2.0231 | 84.76 | -0.1914 | -0.0111 | 0.1803 | 1,423.2695 | 0.112929 | -416.822759 | -416.813964 | -416.81302 | -416.857973 | 30.936 | CC#CC1=C(N)N=CO1 | CC#Cc1ocnc1N | false | CCCC1CCCC1C | c1cocn1 | 122.127 | 33.4674 | 0.6282 | 3 | 1 |
96,355 | 2.0939 | 1.65362 | 1.19783 | 1.8905 | 81.33 | -0.2435 | 0.0726 | 0.3161 | 1,162.9092 | 0.205391 | -425.44709 | -425.437555 | -425.436611 | -425.480398 | 37.643 | CC1OCCCC1(C)O | CC1OCCCC1(C)O | true | CC1CCCCC1(C)C | C1CCOCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
90,836 | 3.07032 | 1.91028 | 1.45202 | 1.2882 | 74.04 | -0.2259 | 0.0501 | 0.276 | 927.5445 | 0.148245 | -401.809072 | -401.802275 | -401.801331 | -401.839897 | 28.251 | CC1CN2C3C4OC13C24 | CC1CN2C3C4OC13C42 | false | CC1CC2C3C4CC13C24 | C1CC23OC4C2N1C43 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
130,164 | 3.31648 | 1.46886 | 1.01851 | 2.0604 | 69.86 | -0.2077 | -0.0168 | 0.1909 | 1,073.0877 | 0.103822 | -466.220886 | -466.213216 | -466.212272 | -466.252802 | 29.719 | NC1=NNC(O)=NC1=N | N=c1nc(O)[nH]nc1N | false | CC1CCC(C)C(C)C1 | N=c1cn[nH]cn1 | 127.107 | 28.3146 | -1.42803 | 5 | 4 |
128,461 | 3.63158 | 1.08179 | 0.8723 | 3.6361 | 78.21 | -0.2298 | 0.0287 | 0.2586 | 1,339.6047 | 0.160108 | -419.221374 | -419.212297 | -419.211353 | -419.256138 | 32.73 | COC(C)C1=CC=NN1 | COC(C)c1ccn[nH]1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 126.159 | 34.0117 | 1.1171 | 2 | 1 |
103,505 | 3.00132 | 1.37278 | 1.22828 | 0.5687 | 79.66 | -0.2193 | 0.0148 | 0.2341 | 1,104.3618 | 0.17071 | -403.122273 | -403.113574 | -403.11263 | -403.155103 | 33.918 | CC1(CO)C=CC2CN12 | CC1(CO)C=CC2CN21 | false | CCC1(C)CCC2CC21 | C1=CC2CN2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
8,735 | 3.83735 | 1.28874 | 1.17296 | 1.7077 | 72.47 | -0.2575 | 0.0252 | 0.2827 | 1,059.8773 | 0.126477 | -346.529286 | -346.519931 | -346.518986 | -346.562937 | 33.978 | CC(C#C)C(O)C#C | C#CC(C)C(O)C#C | false | CCC(C)C(C)CC | 108.14 | 32.8368 | 0.2498 | 1 | 1 | |
101,052 | 2.18311 | 1.15156 | 1.02771 | 4.021 | 86.48 | -0.2819 | 0.0367 | 0.3187 | 1,349.7239 | 0.192878 | -367.229802 | -367.219555 | -367.218611 | -367.265025 | 37.786 | CCC(C)C1(CC1)C#N | CCC(C)C1(C#N)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
68,048 | 2.12905 | 1.84602 | 1.29212 | 1.9629 | 79.64 | -0.2339 | 0.0658 | 0.2997 | 1,067.3993 | 0.170428 | -403.074169 | -403.065567 | -403.064623 | -403.106668 | 34.123 | CC12CC(O)(C1)C21CN1 | CC12CC(O)(C1)C21CN1 | true | CC12CC(C)(C1)C21CC1 | C1C2CC1C21CN1 | 125.171 | 33.0245 | -0.1268 | 2 | 2 |
84,742 | 2.07006 | 1.88464 | 1.15471 | 3.3424 | 74.12 | -0.2288 | -0.0168 | 0.212 | 1,078.7076 | 0.148486 | -439.135192 | -439.126527 | -439.125583 | -439.168399 | 32.816 | CC1C(O)C=CNC1=O | CC1C(=O)NC=CC1O | false | CC1CCCC(C)C1C | O=C1CCC=CN1 | 127.143 | 32.4535 | -0.3731 | 2 | 2 |
119,591 | 4.14703 | 0.91997 | 0.83951 | 1.5384 | 87.78 | -0.2257 | 0.0196 | 0.2453 | 1,480.932 | 0.195041 | -367.203958 | -367.195051 | -367.194106 | -367.237791 | 34.374 | CCCC12NC1CC=C2 | CCCC12C=CCC1N2 | false | CCCC12CCCC1C2 | C1=CC2NC2C1 | 123.199 | 38.3197 | 1.457 | 1 | 1 |
92,536 | 3.00967 | 1.43147 | 1.18709 | 2.8018 | 77.3 | -0.237 | 0.0576 | 0.2946 | 1,119.5586 | 0.18367 | -424.214192 | -424.205739 | -424.204795 | -424.247041 | 32.99 | CC1CC2COC2C1O | CC1CC2COC2C1O | true | CC1CC2CCC2C1C | C1CC2COC2C1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
48,502 | 3.60919 | 1.5805 | 1.37255 | 3.2557 | 72.72 | -0.2449 | -0.03 | 0.2149 | 940.8964 | 0.125437 | -400.672475 | -400.66595 | -400.665006 | -400.703542 | 25.917 | O=CC12C3C4CC1C4N23 | O=CC12C3CC4C3N1C42 | false | CCC12C3CC4C3C1C42 | C1C2C3C1C1C2N31 | 121.139 | 29.807 | -0.3598 | 2 | 0 |
10,303 | 2.6705 | 1.48335 | 1.19735 | 3.0451 | 71.54 | -0.2818 | 0.028 | 0.3097 | 1,109.2219 | 0.163679 | -365.089448 | -365.079822 | -365.078877 | -365.123724 | 34.38 | CCC(C#N)C(C)O | CCC(C#N)C(C)O | true | CCC(CC)C(C)C | 113.16 | 31.0748 | 0.91698 | 2 | 1 | |
115,695 | 2.50328 | 1.19705 | 0.99719 | 4.4495 | 68.06 | -0.2474 | 0.0114 | 0.2588 | 1,233.3734 | 0.14719 | -476.227407 | -476.217851 | -476.216907 | -476.263031 | 33.721 | NC(=O)C1COC1CO | NC(=O)C1COC1CO | true | CCC1CCC1C(C)C | C1COC1 | 131.131 | 29.5102 | -1.521 | 3 | 2 |
34,274 | 3.70721 | 1.51629 | 1.22507 | 3.7184 | 80.62 | -0.2331 | -0.0546 | 0.1785 | 991.9972 | 0.125262 | -363.525739 | -363.518864 | -363.51792 | -363.556778 | 27.67 | N#CC12CC=C3CC1C23 | N#CC12CC=C3CC1C32 | false | CCC12CCC3CC1C32 | C1=C2CC3C(C1)C23 | 117.151 | 32.343 | 1.47618 | 1 | 0 |
59,761 | 2.54001 | 1.31846 | 0.99703 | 2.6593 | 81.91 | -0.2378 | 0.0622 | 0.3 | 1,293.416 | 0.205223 | -425.438399 | -425.428475 | -425.427531 | -425.472999 | 37.365 | CC(C)C1OCCC1O | CC(C)C1OCCC1O | true | CC(C)C1CCCC1C | C1CCOC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
119,483 | 3.88466 | 0.93013 | 0.86605 | 1.6088 | 86.15 | -0.2024 | 0.0804 | 0.2828 | 1,456.3009 | 0.194015 | -367.131547 | -367.122689 | -367.121745 | -367.165429 | 34.537 | CCCC12CC1C1NC21 | CCCC12CC1C1NC12 | false | CCCC12CC1C1CC12 | C1C2C1C1NC21 | 123.199 | 36.1597 | 1.1468 | 1 | 1 |
107,869 | 2.94811 | 1.42369 | 1.13984 | 2.891 | 68.73 | -0.2333 | -0.0024 | 0.231 | 1,063.1625 | 0.124246 | -437.795783 | -437.788133 | -437.787189 | -437.828335 | 29.064 | OCC12NC3C1C(=O)C23 | O=C1C2C3NC2(CO)C13 | false | CCC12CC3C1C(C)C32 | O=C1C2C3NC2C13 | 125.127 | 28.7275 | -1.482 | 3 | 2 |
40,103 | 3.24596 | 1.4313 | 1.2308 | 1.4118 | 74.01 | -0.2477 | 0.0624 | 0.31 | 1,056.4823 | 0.160474 | -422.99852 | -422.991086 | -422.990142 | -423.03065 | 29.484 | C1OC11CC2OCCC12 | C1CC2C(CC23CO3)O1 | false | C1CC2CC3(CC3)C2C1 | C1CC2C(CC23CO3)O1 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
82,685 | 2.87279 | 1.58517 | 1.23747 | 3.9278 | 74.29 | -0.2322 | 0.0138 | 0.246 | 1,005.8064 | 0.126842 | -396.86567 | -396.858412 | -396.857468 | -396.897232 | 28.802 | NC1C2NC3C2C13C#N | N#CC12C(N)C3NC1C32 | false | CCC12C(C)C3CC1C32 | C1C2NC3C1C23 | 121.143 | 30.2231 | -1.19252 | 3 | 2 |
35,391 | 4.2437 | 1.3363 | 1.22299 | 4.4794 | 72.31 | -0.2677 | 0.0149 | 0.2825 | 1,016.2524 | 0.12655 | -400.712128 | -400.705561 | -400.704617 | -400.743252 | 26.13 | N#CC1OC2C3CC2C13 | N#CC1OC2C3CC2C13 | true | CCC1CC2C3CC2C13 | C1OC2C3CC2C13 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
50,510 | 3.7698 | 0.96201 | 0.86467 | 1.9283 | 69.19 | -0.2543 | -0.0439 | 0.2105 | 1,312.7195 | 0.134417 | -458.97926 | -458.970514 | -458.969569 | -459.014711 | 30.334 | O=CC1COC(C1)C=O | O=CC1COC(C=O)C1 | false | CCC1CCC(CC)C1 | C1CCOC1 | 128.127 | 29.975 | -0.2107 | 3 | 0 |
15,075 | 3.11418 | 1.61346 | 1.1953 | 2.5781 | 61.4 | -0.2503 | -0.035 | 0.2152 | 1,012.6796 | 0.12728 | -420.839049 | -420.830436 | -420.829492 | -420.872717 | 29.522 | COC(C=O)C1CO1 | COC(C=O)C1CO1 | true | CCC(CC)C1CC1 | C1CO1 | 116.116 | 26.601 | -0.4009 | 3 | 0 |
94,688 | 2.50728 | 1.63704 | 1.22295 | 2.4583 | 70.91 | -0.2425 | 0.054 | 0.2965 | 1,066.5563 | 0.157717 | -460.148296 | -460.139395 | -460.138451 | -460.181071 | 34.632 | CC1OCC2(O)CC12O | CC1OCC2(O)CC12O | true | CC1CCC2(C)CC12C | C1OCC2CC12 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
45,930 | 2.91241 | 1.4923 | 1.02336 | 2.4232 | 64.85 | -0.2761 | -0.087 | 0.1891 | 1,075.8503 | 0.100837 | -473.879736 | -473.872091 | -473.871147 | -473.912837 | 27.849 | N=C1OC(=O)CCC1=O | N=C1OC(=O)CCC1=O | true | CC1CCC(C)C(C)C1 | N=C1OC(=O)CCC1=O | 127.099 | 28.0597 | -0.13023 | 4 | 1 |
59,508 | 3.26615 | 0.78464 | 0.71126 | 3.7958 | 80.16 | -0.244 | -0.0168 | 0.2271 | 1,640.6664 | 0.17948 | -424.221107 | -424.210676 | -424.209732 | -424.25787 | 37.186 | CC(O)C1CC1CC=O | CC(O)C1CC1CC=O | true | CCCC1CC1C(C)C | C1CC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
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