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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
99,856 | 2.08286 | 1.2938 | 1.2086 | 4.6677 | 71.61 | -0.2479 | 0.0145 | 0.2624 | 1,186.937 | 0.156657 | -456.340498 | -456.329841 | -456.328897 | -456.375555 | 38.803 | CC(O)C(O)(CN)C#N | CC(O)C(O)(C#N)CN | false | CCC(C)(CC)C(C)C | 130.147 | 31.298 | -1.41942 | 4 | 3 | |
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 |
110,216 | 2.09628 | 1.26542 | 1.1869 | 1.1758 | 86.38 | -0.233 | 0.0723 | 0.3053 | 1,278.1091 | 0.204211 | -388.270692 | -388.260585 | -388.25964 | -388.305285 | 38.267 | CCC1C2(C)CCC12O | CCC1C2(C)CCC12O | true | CCC1C2(C)CCC12C | C1CC2CC12 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
77,982 | 2.64211 | 1.56173 | 1.33738 | 2.7494 | 67.87 | -0.239 | -0.0089 | 0.2301 | 999.4925 | 0.135283 | -458.936305 | -458.928064 | -458.92712 | -458.968463 | 32.521 | OC1C2C(O)C=CC12O | OC1C=CC2(O)C(O)C12 | false | CC1CCC2(C)C(C)C12 | C1=CC2CC2C1 | 128.127 | 29.5934 | -1.3611 | 3 | 3 |
79,769 | 2.82922 | 1.91352 | 1.70421 | 0.1102 | 83.93 | -0.2467 | 0.0767 | 0.3234 | 928.8759 | 0.185321 | -349.884946 | -349.877976 | -349.877032 | -349.916688 | 29.218 | CC1C2C3CC4C1C2C34 | CC1C2C3CC4C1C2C34 | true | CC1C2C3CC4C1C2C34 | C1C2C3CC4C1C2C34 | 120.195 | 34.721 | 1.7642 | 0 | 0 |
98,825 | 3.11245 | 1.11877 | 0.90309 | 3.635 | 62.46 | -0.2815 | -0.0515 | 0.23 | 1,238.2332 | 0.111037 | -494.931844 | -494.92328 | -494.922336 | -494.966225 | 29.878 | OCC(=O)C1COC1=O | O=C(CO)C1COC1=O | false | CCC(C)C1CCC1C | O=C1CCO1 | 130.099 | 26.5418 | -1.2792 | 4 | 1 |
101,199 | 2.86224 | 1.14875 | 1.00083 | 0.6582 | 78.66 | -0.2355 | 0.0757 | 0.3112 | 1,293.7129 | 0.181079 | -424.165706 | -424.15632 | -424.155376 | -424.20065 | 34.445 | COC(C)C1C2COC12 | COC(C)C1C2COC21 | false | CCC(C)C1C2CCC21 | C1OC2CC12 | 128.171 | 33.191 | 0.6661 | 2 | 0 |
38,067 | 3.42686 | 1.43887 | 1.26535 | 1.8113 | 79.96 | -0.2422 | -0.0015 | 0.2407 | 1,052.7199 | 0.160633 | -385.863947 | -385.856629 | -385.855684 | -385.895648 | 29.564 | C1CC2(C1)C=CC1OC21 | C1=CC2(CCC2)C2OC12 | false | C1CC2(C1)CCC1CC12 | C1=CC2(CCC2)C2OC12 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
76,091 | 2.29248 | 1.36021 | 1.06201 | 4.9459 | 81.66 | -0.2496 | 0.0363 | 0.2859 | 1,212.3499 | 0.15877 | -382.040974 | -382.031878 | -382.030933 | -382.075291 | 33.223 | CC1C(C#N)C1N1CC1 | CC1C(C#N)C1N1CC1 | true | CCC1C(C)C1C1CC1 | C1CC1N1CC1 | 122.171 | 33.628 | 0.46008 | 2 | 0 |
119,305 | 1.94447 | 1.51617 | 1.07614 | 4.0978 | 75.68 | -0.2359 | 0.0261 | 0.2621 | 1,195.4366 | 0.159758 | -419.191967 | -419.182733 | -419.181789 | -419.226165 | 33.928 | OCCC1(CCN1)C#N | N#CC1(CCO)CCN1 | false | CCCC1(CC)CCC1 | C1CNC1 | 126.159 | 32.6665 | -0.37552 | 3 | 2 |
36,911 | 4.29743 | 0.88131 | 0.833 | 1.0609 | 87.95 | -0.2274 | 0.0339 | 0.2613 | 1,474.1242 | 0.195638 | -367.191731 | -367.183131 | -367.182187 | -367.225757 | 32.871 | C(C1CC=CC1)N1CC1 | C1=CCC(CN2CC2)C1 | false | C1CCC(CC2CC2)C1 | C1=CCC(CN2CC2)C1 | 123.199 | 38.304 | 1.2682 | 1 | 0 |
96,275 | 1.98465 | 1.73447 | 1.09718 | 3.2133 | 82.94 | -0.2509 | 0.0324 | 0.2834 | 1,190.9744 | 0.196646 | -404.372885 | -404.364096 | -404.363152 | -404.406747 | 34.061 | CC1CCCOC(=N)C1 | CC1CCCOC(=N)C1 | true | CC1CCCCC(C)C1 | N=C1CCCCCO1 | 127.187 | 36.6937 | 1.80027 | 2 | 1 |
55,446 | 3.48432 | 1.10104 | 0.99015 | 3.2814 | 74.33 | -0.2364 | 0.0072 | 0.2437 | 1,231.8375 | 0.148557 | -439.11992 | -439.111179 | -439.110234 | -439.154257 | 32.062 | NC(=O)C1COCC=C1 | NC(=O)C1C=CCOC1 | false | CC(C)C1CCCCC1 | C1=CCOCC1 | 127.143 | 32.6434 | -0.3257 | 2 | 1 |
50,976 | 1.92455 | 1.09115 | 0.7211 | 3.4396 | 69.91 | -0.2638 | -0.0418 | 0.222 | 1,467.6901 | 0.107744 | -457.747178 | -457.737321 | -457.736376 | -457.783995 | 32.762 | O=CCC(OC=O)C#C | C#CC(CC=O)OC=O | false | CCCC(CC)CCC | 126.111 | 30.451 | -0.2498 | 3 | 0 | |
69,267 | 2.79703 | 1.55596 | 1.14343 | 5.0889 | 68.35 | -0.2639 | -0.0146 | 0.2493 | 1,072.0751 | 0.135946 | -458.986216 | -458.978253 | -458.977309 | -459.018779 | 30.088 | CC12CCOC(=O)C1O2 | CC12CCOC(=O)C1O2 | true | CC1CCCC2(C)CC12 | O=C1OCCC2OC12 | 128.127 | 28.854 | 0.0908 | 3 | 0 |
59,281 | 2.43059 | 1.42233 | 0.96119 | 2.434 | 84.46 | -0.2368 | -0.0172 | 0.2196 | 1,270.7182 | 0.181632 | -387.130253 | -387.120992 | -387.120048 | -387.164696 | 34.994 | CC(C)C1C=CCC1=O | CC(C)C1C=CCC1=O | true | CC(C)C1CCCC1C | O=C1CC=CC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
100,522 | 3.06514 | 1.00931 | 0.8656 | 0.6232 | 69.98 | -0.2402 | -0.0647 | 0.1754 | 1,379.0987 | 0.144488 | -476.257736 | -476.247295 | -476.246351 | -476.293863 | 36.302 | COC(C)C(=O)C(N)=O | COC(C)C(=O)C(N)=O | true | CCC(C)C(C)C(C)C | 131.131 | 30.6724 | -0.9243 | 3 | 1 | |
108,492 | 2.66407 | 1.4611 | 1.17538 | 1.7214 | 83.15 | -0.2404 | 0.0193 | 0.2597 | 1,151.4606 | 0.183506 | -387.089742 | -387.081374 | -387.08043 | -387.122616 | 32.525 | CCC12COC1CC=C2 | CCC12C=CCC1OC2 | false | CCC12CCCC1CC2 | C1=CC2COC2C1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
91,772 | 2.42795 | 1.82938 | 1.62453 | 3.0211 | 69.38 | -0.2496 | 0.0617 | 0.3114 | 934.164 | 0.162507 | -460.16364 | -460.156486 | -460.155542 | -460.19476 | 29.552 | OC1CC2CC1OCO2 | OC1CC2CC1OCO2 | true | CC1CC2CCCC1C2 | C1OC2CCC(C2)O1 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
84,957 | 2.23649 | 1.65195 | 1.13739 | 3.0861 | 68.4 | -0.2421 | -0.0982 | 0.1439 | 1,084.6716 | 0.134366 | -458.99868 | -458.989991 | -458.989047 | -459.032033 | 32.294 | CC1CC(=O)C(=O)C1O | CC1CC(=O)C(=O)C1O | true | CC1CC(C)C(C)C1C | O=C1CCCC1=O | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
47,402 | 2.73593 | 1.53478 | 1.18109 | 3.585 | 71.29 | -0.2282 | -0.0314 | 0.1968 | 1,070.7532 | 0.148639 | -439.076391 | -439.068364 | -439.06742 | -439.109757 | 29.911 | O=C1CCNC11COC1 | O=C1CCNC12COC2 | false | CC1CCCC12CCC2 | O=C1CCNC12COC2 | 127.143 | 31.1767 | -0.6822 | 3 | 1 |
13,043 | 4.14125 | 1.44434 | 1.12716 | 5.8748 | 57.96 | -0.2906 | -0.0116 | 0.2791 | 978.8583 | 0.095833 | -398.633109 | -398.625842 | -398.624898 | -398.665563 | 25.068 | O=C1OCC1CC#N | N#CCC1COC1=O | false | CCCC1CCC1C | O=C1CCO1 | 111.1 | 24.679 | 0.07308 | 3 | 0 |
68,933 | 2.40768 | 1.72641 | 1.25948 | 2.5682 | 70.67 | -0.2345 | 0.0599 | 0.2944 | 1,038.6099 | 0.159398 | -460.144867 | -460.136589 | -460.135645 | -460.177125 | 33.125 | OC12CC1(O)COCC2 | OC12CCOCC1(O)C2 | false | CC12CCCCC1(C)C2 | C1CC2CC2CO1 | 130.143 | 29.9526 | -0.7274 | 3 | 2 |
71,498 | 2.91868 | 1.59865 | 1.44641 | 2.4242 | 76.12 | -0.2207 | -0.0167 | 0.2041 | 979.8205 | 0.148335 | -401.914881 | -401.907558 | -401.906614 | -401.946395 | 29.418 | CC12CC3C1C(=O)CN23 | CC12CC3C1C(=O)CN32 | false | CC1CC2C3CC2(C)C13 | O=C1CN2C3CC2C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
12,354 | 3.08151 | 2.13819 | 1.57893 | 1.4921 | 64.42 | -0.2495 | 0.0172 | 0.2668 | 851.8306 | 0.142913 | -401.014187 | -401.006409 | -401.005464 | -401.046202 | 28.894 | CC1OC=NCC1O | CC1OC=NCC1O | true | CC1CCCCC1C | C1=NCCCO1 | 115.132 | 29.9128 | -0.2057 | 3 | 1 |
111,260 | 3.05241 | 1.2325 | 0.97829 | 3.5357 | 80.29 | -0.2289 | -0.014 | 0.2149 | 1,277.203 | 0.169483 | -403.131403 | -403.121958 | -403.121014 | -403.165747 | 34.737 | CCC1C2NC2(C)C1=O | CCC1C(=O)C2(C)NC12 | false | CCC1C(C)C2(C)CC12 | O=C1CC2NC12 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
113,713 | 2.03963 | 1.53074 | 1.05594 | 0.6455 | 81.64 | -0.2253 | 0.038 | 0.2633 | 1,214.0225 | 0.168656 | -403.071904 | -403.062035 | -403.061091 | -403.106415 | 36.839 | CC(C#C)N1CC1CO | C#CC(C)N1CC1CO | false | CCC(C)C1CC1CC | C1CN1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
55,153 | 3.25668 | 1.36522 | 1.26118 | 2.1118 | 67.56 | -0.2293 | -0.0248 | 0.2045 | 1,058.3271 | 0.134034 | -458.948753 | -458.940399 | -458.939455 | -458.982551 | 30.595 | CC(=O)C1OC2CC2O1 | CC(=O)C1OC2CC2O1 | true | CC(C)C1CC2CC2C1 | C1OC2CC2O1 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
43,717 | 4.73993 | 1.05787 | 0.99688 | 2.9562 | 73.18 | -0.2425 | -0.0243 | 0.2182 | 1,187.7482 | 0.134772 | -421.779841 | -421.772236 | -421.771292 | -421.812516 | 29.276 | O=C1CC2(C1)C1COC21 | O=C1CC2(C1)C1COC12 | false | CC1CC2(C1)C1CCC12 | O=C1CC2(C1)C1COC12 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
124,341 | 2.69959 | 1.67753 | 1.04788 | 1.0129 | 72.27 | -0.2725 | -0.0509 | 0.2216 | 1,095.5785 | 0.124463 | -434.133598 | -434.125187 | -434.124243 | -434.16698 | 30.003 | CC(=O)N1N=CN=C1C | CC(=O)n1ncnc1C | false | CC(C)C1CCCC1C | c1nc[nH]n1 | 125.131 | 31.0595 | 0.24662 | 4 | 0 |
96,494 | 2.49017 | 1.46664 | 1.03886 | 1.5352 | 75.88 | -0.25 | 0.0038 | 0.2538 | 1,173.2231 | 0.172382 | -440.2812 | -440.272696 | -440.271752 | -440.31404 | 32.858 | OC1CCCOC=NC1 | OC1CCCOC=NC1 | true | CC1CCCCCCC1 | C1=NCCCCCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
82,855 | 2.4067 | 1.92672 | 1.65117 | 0.1652 | 87.13 | -0.2672 | 0.083 | 0.3501 | 987.1535 | 0.210584 | -351.174795 | -351.167758 | -351.166814 | -351.205597 | 30.812 | CC1C2CC3CC1CC23 | CC1C2CC3CC1C3C2 | false | CC1C2CC3CC1C3C2 | C1C2CC3CC1C3C2 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
40,980 | 3.95456 | 1.23576 | 1.22594 | 1.5736 | 77.65 | -0.2426 | 0.0108 | 0.2533 | 1,082.3794 | 0.150241 | -401.975141 | -401.967769 | -401.966825 | -402.00754 | 28.424 | C1CC2(COC=N2)C=C1 | C1=CC2(CC1)COC=N2 | false | C1CCC2(C1)CCCC2 | C1=CC2(CC1)COC=N2 | 123.155 | 35.549 | 1.1337 | 2 | 0 |
71,960 | 2.89822 | 1.88133 | 1.6524 | 1.5124 | 76.43 | -0.2073 | 0.0851 | 0.2924 | 921.6465 | 0.17436 | -403.138979 | -403.132191 | -403.131247 | -403.169623 | 29.006 | CC12CN3CC(O1)C2C3 | CC12CN3CC(O1)C2C3 | true | CC12CC3CC(C1)C2C3 | C1C2OC3CN1CC23 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
79,814 | 2.18721 | 1.95744 | 1.73099 | 2.2098 | 73.48 | -0.2463 | 0.0873 | 0.3336 | 936.6325 | 0.160151 | -423.005774 | -422.998154 | -422.99721 | -423.037301 | 30.989 | CC12OCC3C(C13)C2O | CC12OCC3C(C1O)C32 | false | CC1C2C3CCC1(C)C32 | C1OC2CC3C1C23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
97,689 | 2.55877 | 0.83748 | 0.70633 | 2.3066 | 82.38 | -0.2479 | 0.0254 | 0.2732 | 1,642.731 | 0.157352 | -422.971555 | -422.961292 | -422.960348 | -423.008347 | 36.315 | OCC#CC1(CO)CC1 | OCC#CC1(CO)CC1 | true | CCCCC1(CC)CC1 | C1CC1 | 126.155 | 33.6146 | -0.2454 | 2 | 2 |
36,730 | 5.59536 | 0.72067 | 0.67039 | 1.8866 | 78.36 | -0.2544 | 0.0596 | 0.314 | 1,661.7574 | 0.158161 | -422.995002 | -422.985637 | -422.984693 | -423.031182 | 33.097 | C#CCCC1OCCO1 | C#CCCC1OCCO1 | true | CCCCC1CCCC1 | C1COCO1 | 126.155 | 33.759 | 0.7727 | 2 | 0 |
121,140 | 2.75144 | 0.95809 | 0.86739 | 0.8644 | 90.1 | -0.2413 | 0.0866 | 0.3279 | 1,540.8089 | 0.226622 | -389.489298 | -389.478488 | -389.477544 | -389.525217 | 40.122 | CCOC1CCC1(C)C | CCOC1CCC1(C)C | true | CCCC1CCC1(C)C | C1CCC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
12,168 | 3.89777 | 1.49728 | 1.18713 | 2.293 | 61.43 | -0.2544 | 0.0126 | 0.267 | 960.0679 | 0.093539 | -398.571677 | -398.563615 | -398.56267 | -398.604505 | 28.447 | OC1C(NC1=O)C#C | C#CC1NC(=O)C1O | false | CCC1CC(C)C1C | O=C1CCN1 | 111.1 | 26.7705 | -1.5211 | 2 | 2 |
5,592 | 3.57759 | 1.90439 | 1.26122 | 1.1685 | 60.8 | -0.2069 | 0.0066 | 0.2135 | 915.8902 | 0.107684 | -415.87058 | -415.862893 | -415.861949 | -415.902969 | 27.087 | COC1=C(N)OC=N1 | COc1ncoc1N | false | CCC1CCCC1C | c1cocn1 | 114.104 | 27.4674 | 0.2654 | 4 | 1 |
22,725 | 4.54893 | 0.90214 | 0.82071 | 1.2278 | 70.17 | -0.2516 | -0.0051 | 0.2466 | 1,361.5462 | 0.122224 | -474.926136 | -474.917504 | -474.91656 | -474.959864 | 31.864 | OCC12CC(=NO)C1O2 | OCC12CC(=NO)C1O2 | true | CCC1CC2(CC)CC12 | N=C1CC2OC12 | 129.115 | 28.5283 | -0.6498 | 4 | 2 |
57,097 | 2.88059 | 1.07798 | 0.82638 | 4.0556 | 85.84 | -0.3101 | 0.0376 | 0.3477 | 1,425.8561 | 0.195576 | -367.25523 | -367.245704 | -367.244759 | -367.290727 | 34.934 | CC(C#N)C1CCCC1 | CC(C#N)C1CCCC1 | true | CCC(C)C1CCCC1 | C1CCCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
78,821 | 3.53367 | 1.28339 | 1.11412 | 0.9682 | 85.11 | -0.2445 | 0.0572 | 0.3017 | 1,146.7953 | 0.158949 | -348.669647 | -348.661649 | -348.660704 | -348.701861 | 32.01 | CC1C2C3C2C1C3C#C | C#CC1C2C(C)C3C1C23 | false | CCC1C2C(C)C3C1C23 | C1C2CC3C1C23 | 118.179 | 35.447 | 1.3775 | 0 | 0 |
119,923 | 2.24908 | 1.06499 | 0.87723 | 3.0606 | 83.77 | -0.2451 | 0.0148 | 0.2599 | 1,449.2869 | 0.181327 | -383.260017 | -383.249788 | -383.248844 | -383.295802 | 36.493 | CCCC1C(C#N)N1C | CCCC1C(C#N)N1C | true | CCCC1C(C)C1CC | C1CN1 | 124.187 | 35.86 | 0.99268 | 2 | 0 |
92,368 | 2.14214 | 1.91445 | 1.496 | 1.9147 | 76.3 | -0.2471 | 0.0769 | 0.324 | 1,018.8884 | 0.183742 | -424.248816 | -424.240618 | -424.239674 | -424.281132 | 32.679 | CC1CC2OCC1(C)O2 | CC1CC2OCC1(C)O2 | true | CC1CC2CCC1(C)C2 | C1CC2OCC1O2 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
67,746 | 3.1224 | 2.09037 | 1.49349 | 1.5552 | 79.84 | -0.2168 | -0.0062 | 0.2107 | 906.3061 | 0.148067 | -364.69231 | -364.685542 | -364.684598 | -364.722835 | 28.753 | CC12C=CC34CC(C13)N24 | CC12C=CC34CC(C13)N24 | true | CC12CCC34CC(C13)C24 | C1=CC23CC4C2C1N43 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
23,632 | 3.98517 | 1.84556 | 1.2614 | 3.169 | 61.77 | -0.2207 | -0.0486 | 0.1721 | 855.3169 | 0.084318 | -422.655017 | -422.64884 | -422.647895 | -422.685456 | 23.58 | FC1=CC(=N)OC=C1 | N=c1cc(F)cco1 | false | CC1CCCC(C)C1 | N=c1cccco1 | 113.091 | 24.5207 | 0.89817 | 2 | 1 |
22,258 | 2.53564 | 1.00109 | 0.86509 | 1.7213 | 81.81 | -0.2453 | 0.009 | 0.2543 | 1,459.6339 | 0.189849 | -441.452281 | -441.44077 | -441.439826 | -441.48916 | 41.303 | CC(C)C(O)C(C)=NO | CC(=NO)C(O)C(C)C | false | CCC(C)C(C)C(C)C | 131.175 | 35.7403 | 0.8534 | 3 | 2 | |
157 | 8.50694 | 8.12007 | 4.38248 | 1.6299 | 38.7 | -0.2479 | 0.0241 | 0.272 | 315.6279 | 0.081779 | -247.215049 | -247.210764 | -247.20982 | -247.242343 | 14.168 | C1CN=CO1 | C1=NCCO1 | false | C1CCCC1 | C1=NCCO1 | 71.079 | 19.311 | 0.0449 | 2 | 0 |
46,755 | 2.85181 | 1.78965 | 1.41892 | 4.5105 | 70.04 | -0.2466 | 0.0112 | 0.2578 | 938.1884 | 0.138506 | -421.83476 | -421.827986 | -421.827042 | -421.866024 | 26.991 | O=C1OCC2C3CC3C12 | O=C1OCC2C3CC3C12 | true | CC1CCC2C3CC3C12 | O=C1OCC2C3CC3C12 | 124.139 | 29.536 | 0.4253 | 2 | 0 |
76,893 | 2.44588 | 1.921 | 1.61896 | 0.6517 | 61.48 | -0.2635 | 0.065 | 0.3285 | 891.7449 | 0.138819 | -496.099128 | -496.092291 | -496.091347 | -496.130194 | 28.021 | OC1C2COC(O2)C1O | OC1C2COC(O2)C1O | true | CC1C2CCC(C2)C1C | C1CC2OCC1O2 | 132.115 | 26.6266 | -1.5367 | 4 | 2 |
133,074 | 3.79799 | 1.15368 | 0.88985 | 5.2781 | 72.08 | -0.2328 | -0.023 | 0.2098 | 1,224.8805 | 0.114145 | -458.163157 | -458.155308 | -458.154364 | -458.196071 | 28.477 | CNC1=CC=NC(F)=N1 | CNc1ccnc(F)n1 | false | CCC1CCCC(C)C1 | c1cncnc1 | 127.122 | 31.5367 | 0.6574 | 3 | 1 |
120,071 | 5.72179 | 0.83709 | 0.83122 | 1.5435 | 79.25 | -0.2232 | 0.0626 | 0.2858 | 1,465.6874 | 0.169593 | -403.024172 | -403.015875 | -403.014931 | -403.05767 | 31.721 | CCCN1C2C3OC2C13 | CCCN1C2C3OC2C31 | false | CCCC1C2C3CC2C13 | N1C2C3OC2C13 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
38,731 | 2.63932 | 2.02955 | 1.6178 | 1.5184 | 77.87 | -0.2277 | 0.0866 | 0.3144 | 918.2963 | 0.174581 | -403.114652 | -403.107941 | -403.106997 | -403.145168 | 28.944 | C1N2CC3CC12CCO3 | C1CC23CC(CN2C3)O1 | false | C1CC2CC3CC3(C1)C2 | C1CC23CC(CN2C3)O1 | 125.171 | 33.278 | 0.2334 | 2 | 0 |
12,076 | 3.43093 | 1.74829 | 1.54508 | 1.1017 | 74.67 | -0.24 | 0.0889 | 0.3288 | 940.0966 | 0.176059 | -348.969067 | -348.960814 | -348.95987 | -349.001215 | 31.835 | COC1(C)CC2CC12 | COC1(C)CC2CC21 | false | CCC1(C)CC2CC21 | C1CC2CC12 | 112.172 | 31.628 | 1.4313 | 1 | 0 |
86,118 | 2.81742 | 1.39675 | 1.06808 | 2.0703 | 73.41 | -0.2317 | -0.0305 | 0.2012 | 1,157.5115 | 0.146176 | -439.127037 | -439.117907 | -439.116963 | -439.161946 | 32.773 | CC1OC(C)=NCC1=O | CC1=NCC(=O)C(C)O1 | false | CC1CCC(C)C(C)C1 | O=C1CN=COC1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
93,257 | 2.8465 | 1.28772 | 0.92657 | 4.5245 | 68.45 | -0.2509 | 0.0119 | 0.2627 | 1,215.5048 | 0.149139 | -476.262401 | -476.253928 | -476.252984 | -476.295415 | 32.44 | OC1CNC(=O)C(O)C1 | O=C1NCC(O)CC1O | false | CC1CCC(C)C(C)C1 | O=C1CCCCN1 | 131.131 | 29.6403 | -1.7719 | 3 | 3 |
48,763 | 2.87422 | 1.44869 | 1.11176 | 5.5878 | 66.96 | -0.2664 | -0.0368 | 0.2296 | 1,065.0914 | 0.111988 | -457.800971 | -457.793496 | -457.792552 | -457.833298 | 28.027 | O=CC12CC1CC(=O)O2 | O=CC12CC1CC(=O)O2 | true | CCC12CC(C)CC1C2 | O=C1CC2CC2O1 | 126.111 | 27.611 | -0.1091 | 3 | 0 |
88,261 | 3.11654 | 1.19255 | 0.93989 | 4.206 | 75.01 | -0.2445 | -0.0321 | 0.2124 | 1,253.8383 | 0.147559 | -435.277983 | -435.268724 | -435.26778 | -435.312252 | 34.147 | CC1CN1C(=N)C(N)=O | CC1CN1C(=N)C(N)=O | true | CC(C)C(C)C1CC1C | C1CN1 | 127.147 | 33.0891 | -0.84693 | 2 | 2 |
39,960 | 4.57759 | 0.97277 | 0.94414 | 1.8675 | 82.79 | -0.2421 | 0.0725 | 0.3146 | 1,327.1249 | 0.182529 | -387.040169 | -387.031746 | -387.030802 | -387.07416 | 32.374 | C1CC11CC2(COC2)C1 | C1CC12CC1(COC1)C2 | false | C1CC2(C1)CC1(CC1)C2 | C1CC12CC1(COC1)C2 | 124.183 | 34.153 | 1.577 | 1 | 0 |
114,638 | 2.02256 | 1.71296 | 1.10364 | 2.0186 | 75.38 | -0.2283 | 0.0593 | 0.2876 | 1,146.5063 | 0.171555 | -440.231694 | -440.222842 | -440.221898 | -440.26506 | 33.96 | OCC1CC2NC12CO | OCC1CC2NC12CO | true | CCC1CC2CC12CC | C1CC2NC12 | 129.159 | 31.9333 | -1.2985 | 3 | 3 |
100,207 | 2.35003 | 1.19545 | 1.02644 | 1.4801 | 83.34 | -0.2543 | 0.0405 | 0.2948 | 1,259.5024 | 0.154462 | -385.817977 | -385.807199 | -385.806254 | -385.853317 | 39.457 | CC(CO)(CC#C)C#C | C#CCC(C)(C#C)CO | false | CCCC(C)(CC)CC | 122.167 | 37.4758 | 0.6415 | 1 | 1 | |
96,493 | 2.35999 | 1.35133 | 0.97456 | 1.1456 | 87.01 | -0.2368 | 0.0193 | 0.2561 | 1,286.5783 | 0.20802 | -388.300862 | -388.292015 | -388.291071 | -388.333816 | 35.441 | OC1CCCCC=CC1 | OC1CC=CCCCC1 | false | CC1CCCCCCC1 | C1=CCCCCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
4,575 | 5.63823 | 1.49982 | 1.19478 | 2.7228 | 76.66 | -0.2052 | -0.0122 | 0.193 | 991.7154 | 0.132453 | -342.852486 | -342.84499 | -342.844045 | -342.884484 | 28.187 | CC1=NC=C(N)C=C1 | Cc1ccc(N)cn1 | false | CC1CCC(C)CC1 | c1ccncc1 | 108.144 | 33.3864 | 0.97222 | 2 | 1 |
40,988 | 4.17962 | 1.58574 | 1.507 | 1.7229 | 77.03 | -0.2287 | -0.0059 | 0.2228 | 907.2371 | 0.137146 | -384.544424 | -384.538307 | -384.537363 | -384.57446 | 26.459 | C1OC2C3C4C=CC3C124 | C1=CC2C3C1C21COC31 | false | C1CC2C3C1C21CCC31 | C1=CC2C3C1C21COC31 | 120.151 | 31.783 | 0.8172 | 1 | 0 |
79,404 | 2.4459 | 1.54816 | 1.43682 | 1.8102 | 79.53 | -0.2376 | 0.0706 | 0.3082 | 1,060.149 | 0.169439 | -403.065386 | -403.056619 | -403.055675 | -403.098029 | 34.225 | CC1C2N3CC2(O)C13C | CC1C2N3CC2(O)C13C | true | CC1C2C3CC2(C)C13C | C1C2C3CN2C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
133,021 | 3.98592 | 1.12195 | 0.88038 | 3.7721 | 74.57 | -0.2149 | -0.0411 | 0.1738 | 1,231.4444 | 0.113489 | -458.132516 | -458.124799 | -458.123855 | -458.16495 | 28.64 | CN=C1NC=NC(F)=C1 | CN=c1cc(F)nc[nH]1 | false | CCC1CCCC(C)C1 | N=c1ccnc[nH]1 | 127.122 | 30.0327 | 0.0793 | 2 | 1 |
127,442 | 3.16747 | 1.20152 | 0.92463 | 1.3659 | 75.47 | -0.2443 | 0.0033 | 0.2476 | 1,278.0965 | 0.148195 | -435.300527 | -435.291169 | -435.290225 | -435.335079 | 32.908 | CN1N=C(C)N=C1CO | Cc1nc(CO)n(C)n1 | false | CCC1CC(C)CC1C | c1nc[nH]n1 | 127.147 | 31.6628 | -0.38418 | 4 | 1 |
92,382 | 2.23854 | 1.53942 | 1.29603 | 3.3967 | 80.01 | -0.2406 | 0.0174 | 0.2581 | 1,088.0609 | 0.160548 | -382.05051 | -382.04214 | -382.041196 | -382.083488 | 32.054 | CC1CC2NCC12C#N | CC1CC2NCC12C#N | true | CCC12CCC1CC2C | C1CC2NCC12 | 122.171 | 33.6177 | 0.50798 | 2 | 1 |
5,654 | 5.25611 | 2.18107 | 1.54143 | 0.0002 | 70.12 | -0.1709 | 0.0369 | 0.2078 | 766.1199 | 0.111336 | -341.631148 | -341.625088 | -341.624143 | -341.660803 | 24.537 | N1C=CC2=C1C=CN2 | c1cc2[nH]ccc2[nH]1 | false | C1CC2CCCC2C1 | c1cc2[nH]ccc2[nH]1 | 106.128 | 32.6494 | 1.496 | 0 | 2 |
6,447 | 3.89624 | 1.42435 | 1.24973 | 1.6853 | 71.62 | -0.2141 | 0.0318 | 0.2459 | 1,021.6987 | 0.139529 | -363.79243 | -363.783849 | -363.782904 | -363.825103 | 31.97 | CN1CC(O)(C1)C#C | C#CC1(O)CN(C)C1 | false | CCC1(C)CC(C)C1 | C1CNC1 | 111.144 | 31.2798 | -0.7039 | 2 | 1 |
8,739 | 3.75052 | 1.2971 | 1.18067 | 1.6832 | 65.63 | -0.2871 | 0.0042 | 0.2913 | 1,028.0844 | 0.118806 | -358.863873 | -358.855122 | -358.854177 | -358.897202 | 30.636 | CC(C#N)C(N)C#N | CC(C#N)C(N)C#N | true | CCC(C)C(C)CC | 109.132 | 28.3654 | -0.00304 | 3 | 1 | |
131,179 | 3.40131 | 1.23736 | 0.90862 | 5.0791 | 64.19 | -0.2256 | -0.0503 | 0.1754 | 1,159.5088 | 0.088673 | -489.89379 | -489.885408 | -489.884464 | -489.926947 | 29.656 | OC1=C(O)C(C=O)=NN1 | O=Cc1n[nH]c(O)c1O | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 128.087 | 27.3048 | -0.3666 | 4 | 3 |
40,431 | 3.44046 | 1.30202 | 1.16748 | 0.9788 | 74.91 | -0.2232 | 0.0834 | 0.3066 | 1,119.4389 | 0.159757 | -422.98506 | -422.977214 | -422.976269 | -423.017669 | 30.567 | C1CC1C12CC1OCO2 | C1OC2CC2(C2CC2)O1 | false | C1CC2CC2(C2CC2)C1 | C1OC2CC2(C2CC2)O1 | 126.155 | 30.897 | 0.9118 | 2 | 0 |
66,344 | 2.98613 | 1.27988 | 1.20852 | 2.4104 | 71.21 | -0.251 | -0.0443 | 0.2067 | 1,089.9622 | 0.135381 | -458.97067 | -458.962538 | -458.961594 | -459.003329 | 30.967 | OC1(COCC=C1)C=O | O=CC1(O)C=CCOC1 | false | CCC1(C)CCCCC1 | C1=CCOCC1 | 128.127 | 30.9728 | -0.4972 | 3 | 1 |
113,114 | 3.41619 | 0.80462 | 0.71188 | 2.7877 | 72.82 | -0.2517 | -0.0284 | 0.2233 | 1,575.1272 | 0.15735 | -460.148333 | -460.138792 | -460.137848 | -460.184575 | 33.478 | OCC1CC(CC=O)O1 | O=CCC1CC(CO)O1 | false | CCCC1CC(CC)C1 | C1COC1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
4,820 | 7.03696 | 1.29134 | 1.10631 | 2.8399 | 68.74 | -0.1917 | 0.0328 | 0.2245 | 1,065.7767 | 0.131312 | -379.948782 | -379.940768 | -379.939824 | -379.981531 | 28.141 | COC1=CN(C)C=N1 | COc1cn(C)cn1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 112.132 | 29.76 | 0.4287 | 3 | 0 |
115,915 | 3.369 | 1.03295 | 0.87748 | 0.1818 | 92.04 | -0.2576 | 0.0802 | 0.3378 | 1,448.2457 | 0.231576 | -352.369569 | -352.360516 | -352.359572 | -352.403256 | 35.957 | CCC1CCC2CC2C1 | CCC1CCC2CC2C1 | true | CCC1CCC2CC2C1 | C1CCC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
26,825 | 3.49491 | 1.11153 | 0.84863 | 4.6277 | 86.37 | -0.1907 | -0.0271 | 0.1636 | 1,317.3664 | 0.136497 | -418.071773 | -418.062764 | -418.06182 | -418.105574 | 32.903 | CC1=C(N)NC(C=O)=C1 | Cc1cc(C=O)[nH]c1N | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 124.143 | 35.3296 | 0.71782 | 2 | 2 |
82,488 | 3.34708 | 1.47883 | 1.36694 | 1.5858 | 78.48 | -0.2052 | 0.0735 | 0.2787 | 1,024.7617 | 0.171237 | -403.09248 | -403.084533 | -403.083589 | -403.124342 | 32.052 | CN1C2CC3(O)CC1C23 | CN1C2CC3(O)CC1C23 | true | CC1C2CC3(C)CC1C23 | C1C2CC3NC1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
3,128 | 5.20207 | 1.95335 | 1.72272 | 0.298 | 71.28 | -0.2428 | 0.0885 | 0.3313 | 821.1972 | 0.172289 | -273.763117 | -273.755893 | -273.754949 | -273.794168 | 27.7 | CCC12CC1CC2 | CCC12CCC1C2 | false | CCC12CCC1C2 | C1CC2CC12 | 96.173 | 30.065 | 2.1965 | 0 | 0 |
81,621 | 3.64709 | 0.90969 | 0.84033 | 1.9154 | 77.06 | -0.2447 | -0.027 | 0.2176 | 1,416.9588 | 0.157234 | -422.96174 | -422.953009 | -422.952064 | -422.996224 | 32.234 | CC1C2OC1C2CC=O | CC1C2OC1C2CC=O | true | CCCC1C2CC1C2C | C1C2CC1O2 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
99,455 | 3.13419 | 0.71649 | 0.60957 | 2.3909 | 79.87 | -0.2716 | -0.0687 | 0.2029 | 1,732.9149 | 0.108816 | -420.555385 | -420.545321 | -420.544376 | -420.592639 | 33.938 | OCC(C#C)C#CC=O | C#CC(C#CC=O)CO | false | CCCCC(CC)CC | 122.123 | 33.2488 | -0.5696 | 2 | 1 | |
15,993 | 3.57137 | 1.62316 | 1.27604 | 2.0897 | 68.91 | -0.2279 | 0.0717 | 0.2996 | 1,002.0372 | 0.15221 | -384.88853 | -384.88032 | -384.879375 | -384.921584 | 29.843 | COC1COC11CC1 | COC1COC12CC2 | false | CCC1CCC12CC2 | C1CC2(CC2)O1 | 114.144 | 28.714 | 0.5642 | 2 | 0 |
14,781 | 14.46446 | 0.56969 | 0.55577 | 2.8094 | 67.01 | -0.2584 | -0.029 | 0.2294 | 1,921.2668 | 0.149635 | -422.054878 | -422.044812 | -422.043868 | -422.091714 | 32.195 | COCCOCC=O | COCCOCC=O | true | CCCCCCCC | 118.132 | 28.759 | -0.1517 | 3 | 0 | |
62,808 | 2.21081 | 1.52673 | 1.33325 | 4.2304 | 84.46 | -0.2972 | 0.0252 | 0.3224 | 1,099.9711 | 0.171146 | -365.982742 | -365.973996 | -365.973052 | -366.015915 | 33.804 | CC1(C)C2CC1(C2)C#N | CC1(C)C2CC1(C#N)C2 | false | CCC12CC(C1)C2(C)C | C1C2CC1C2 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
87,283 | 2.65348 | 1.28682 | 1.06441 | 2.7617 | 77.23 | -0.2331 | -0.0392 | 0.1939 | 1,205.6559 | 0.158756 | -419.162577 | -419.153486 | -419.152542 | -419.196542 | 33.512 | CC1NC1(C=O)C1CN1 | CC1NC1(C=O)C1CN1 | true | CCC1(C2CC2)CC1C | C1NC1C1CN1 | 126.159 | 33.1834 | -1.1124 | 3 | 2 |
95,875 | 2.44267 | 1.2363 | 1.0387 | 2.3943 | 85.34 | -0.2477 | -0.0194 | 0.2283 | 1,291.0274 | 0.206502 | -388.333645 | -388.324481 | -388.323537 | -388.367474 | 35.252 | CC1CCCC(C1)C=O | CC1CCCC(C=O)C1 | false | CCC1CCCC(C)C1 | C1CCCCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
106,357 | 3.10901 | 1.36953 | 1.16021 | 2.0723 | 73.33 | -0.2619 | 0.0264 | 0.2883 | 1,093.4586 | 0.149067 | -439.075976 | -439.068273 | -439.067329 | -439.108185 | 30.447 | OCC12CC(C1)C(=N)O2 | N=C1OC2(CO)CC1C2 | false | CCC12CC(C)C(C1)C2 | N=C1OC2CC1C2 | 127.143 | 31.3525 | 0.13497 | 3 | 2 |
72,704 | 2.59386 | 1.99021 | 1.63755 | 2.7667 | 74.54 | -0.2434 | 0.0754 | 0.3188 | 908.3498 | 0.160632 | -422.956471 | -422.949375 | -422.948431 | -422.987324 | 30.105 | OC12COC11CC(C1)C2 | OC12COC13CC(C2)C3 | false | CC12CCC13CC(C2)C3 | C1OC23CC(CC12)C3 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
49,654 | 2.69912 | 1.76295 | 1.60014 | 4.1314 | 71.63 | -0.2252 | -0.0045 | 0.2207 | 911.1413 | 0.137374 | -417.953698 | -417.946624 | -417.94568 | -417.985068 | 28.013 | O=CC1C2C3NC3CN12 | O=CC1C2C3NC3CN12 | true | CCC1C2CC3CC3C12 | C1C2NC2C2CN12 | 124.143 | 31.0577 | -1.4079 | 3 | 1 |
30,188 | 3.73527 | 1.34737 | 1.13497 | 3.6381 | 74.24 | -0.2132 | 0.0267 | 0.2399 | 1,071.2102 | 0.139604 | -418.046908 | -418.039696 | -418.038751 | -418.078572 | 28.58 | OC1CC2=C(C1)N=CN2 | OC1Cc2nc[nH]c2C1 | false | CC1CC2CCCC2C1 | c1nc2c([nH]1)CCC2 | 124.143 | 32.0025 | -0.1308 | 2 | 2 |
74,550 | 4.207 | 1.15739 | 0.95098 | 0.874 | 96.13 | -0.1978 | -0.0051 | 0.1927 | 1,289.1344 | 0.184746 | -349.993638 | -349.985672 | -349.984728 | -350.025845 | 31.882 | CC1=CC2=CCCC2C1 | CC1=CC2=CCCC2C1 | true | CC1CC2CCCC2C1 | C1=CC2=CCCC2C1 | 120.195 | 39.181 | 2.6728 | 0 | 0 |
16,630 | 3.01998 | 2.35934 | 1.54082 | 2.9017 | 63.66 | -0.2469 | -0.0208 | 0.2261 | 830.7946 | 0.130328 | -383.757844 | -383.750719 | -383.749774 | -383.789274 | 26.948 | CC1C2OC2CC1=O | CC1C(=O)CC2OC21 | false | CC1CC2CC2C1C | O=C1CC2OC2C1 | 112.128 | 27.449 | 0.3627 | 2 | 0 |
77,995 | 2.9501 | 1.26134 | 1.04395 | 1.7617 | 88.03 | -0.2246 | 0.0229 | 0.2475 | 1,227.6428 | 0.169197 | -365.937599 | -365.928326 | -365.927381 | -365.970961 | 35.787 | CC1N2C(C)CC12C#C | C#CC12CC(C)N1C2C | false | CCC12CC(C)C1C2C | C1CN2CC12 | 121.183 | 36.944 | 0.8547 | 1 | 0 |
47,987 | 6.58538 | 0.69773 | 0.68814 | 3.4511 | 83.64 | -0.2465 | -0.067 | 0.1795 | 1,607.8294 | 0.124128 | -400.636272 | -400.628235 | -400.627291 | -400.670445 | 28.719 | O=CC#CC1C2CN1C2 | O=CC#CC1C2CN1C2 | true | CCCCC1C2CC1C2 | C1C2CN1C2 | 121.139 | 32.691 | -0.4973 | 2 | 0 |
27,483 | 2.08714 | 1.8429 | 0.98468 | 3.2629 | 67.16 | -0.2725 | -0.0486 | 0.2239 | 1,116.4805 | 0.101605 | -473.927642 | -473.919972 | -473.919028 | -473.9601 | 28.203 | CC1=CC(=O)NC(=O)O1 | Cc1cc(=O)[nH]c(=O)o1 | false | CC1CC(C)CC(C)C1 | O=c1ccoc(=O)[nH]1 | 127.099 | 30.3357 | -0.36348 | 3 | 1 |
121,407 | 3.91507 | 0.83688 | 0.72632 | 2.2412 | 83.16 | -0.2416 | 0.0855 | 0.3271 | 1,623.6306 | 0.206801 | -425.427 | -425.417602 | -425.416658 | -425.461566 | 34.975 | COCC1CCCOC1 | COCC1CCCOC1 | true | CCCC1CCCCC1 | C1CCOCC1 | 130.187 | 35.419 | 1.0594 | 2 | 0 |
133,366 | 2.42225 | 1.84117 | 1.04679 | 3.9579 | 64.9 | -0.228 | -0.0286 | 0.1994 | 1,019.3107 | 0.089622 | -494.049096 | -494.041671 | -494.040727 | -494.080725 | 28.602 | NC1=NN=CC(F)=C1O | Nc1nncc(F)c1O | false | CC1CCCC(C)C1C | c1ccnnc1 | 129.094 | 28.0672 | -0.0965 | 4 | 2 |
130,949 | 6.35783 | 0.68801 | 0.64818 | 1.256 | 68.01 | -0.2666 | -0.0523 | 0.2143 | 1,609.3827 | 0.111486 | -453.913118 | -453.90482 | -453.903876 | -453.948253 | 28.157 | O=CCCC1=NON=C1 | O=CCCc1cnon1 | false | CCCCC1CCCC1 | c1cnon1 | 126.115 | 28.683 | 0.2011 | 4 | 0 |
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