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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
7,157 | 4.45901 | 0.82292 | 0.72337 | 1.1243 | 81.4 | -0.2431 | 0.0626 | 0.3057 | 1,613.3423 | 0.173882 | -348.976815 | -348.966191 | -348.965246 | -349.014316 | 35.579 | COCC(C)C#CC | CC#CC(C)COC | false | CCCC(C)CCC | 112.172 | 34.49 | 1.2922 | 1 | 0 | |
81,945 | 2.30369 | 1.78608 | 1.18207 | 1.6359 | 77.99 | -0.2253 | -0.0238 | 0.2015 | 1,100.3743 | 0.170636 | -403.158228 | -403.149485 | -403.148541 | -403.191431 | 33.332 | CC1C2CN2C(C)C1=O | CC1C(=O)C(C)N2CC12 | false | CC1C(C)C2CC2C1C | O=C1CC2CN2C1 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
76,455 | 2.23401 | 1.35429 | 1.21422 | 1.26 | 81.83 | -0.2362 | -0.0415 | 0.1947 | 1,154.3004 | 0.143348 | -401.890809 | -401.880884 | -401.87994 | -401.925007 | 36.203 | CC1N(C)C1(C=O)C#C | C#CC1(C=O)C(C)N1C | false | CCC1(CC)C(C)C1C | C1CN1 | 123.155 | 34.853 | -0.1088 | 2 | 0 |
25,515 | 5.31603 | 0.96894 | 0.837 | 1.4797 | 72.38 | -0.2702 | -0.0398 | 0.2304 | 1,275.3033 | 0.10246 | -436.760947 | -436.753758 | -436.752814 | -436.793289 | 26.187 | O=COC1=CC=NC=C1 | O=COc1ccncc1 | false | CCCC1CCCCC1 | c1ccncc1 | 123.111 | 30.929 | 0.6168 | 3 | 0 |
14,732 | 8.13556 | 0.53612 | 0.52474 | 1.3163 | 74.41 | -0.2421 | 0.0368 | 0.2789 | 2,058.7621 | 0.151172 | -384.895968 | -384.885682 | -384.884737 | -384.933565 | 34.074 | OCCCC#CCO | OCC#CCCCO | false | CCCCCCCC | 114.144 | 31.1816 | -0.2454 | 2 | 2 | |
17,386 | 4.77069 | 1.7015 | 1.57737 | 2.6014 | 67.16 | -0.2411 | 0.0652 | 0.3063 | 852.0272 | 0.143062 | -363.787682 | -363.780887 | -363.779943 | -363.818902 | 26.033 | C1C2CC3(COC3)N12 | C1C2CC3(COC3)N12 | true | C1CC2(C1)CC1CC12 | C1C2CC3(COC3)N12 | 111.144 | 28.661 | -0.1567 | 2 | 0 |
116,517 | 2.88451 | 1.12145 | 0.8811 | 3.5308 | 74.85 | -0.2514 | 0.0699 | 0.3214 | 1,340.2528 | 0.183701 | -461.350278 | -461.341202 | -461.340257 | -461.384375 | 33.773 | OCC1CCOCOC1 | OCC1CCOCOC1 | true | CCC1CCCCCC1 | C1CCOCOC1 | 132.159 | 31.9638 | -0.0107 | 3 | 1 |
25,183 | 3.15223 | 1.54308 | 1.03596 | 4.8398 | 66.89 | -0.2874 | -0.1105 | 0.1769 | 1,017.2989 | 0.06723 | -451.609974 | -451.603103 | -451.602159 | -451.641714 | 24.609 | O=C1OC=NC=C1C#N | N#Cc1cncoc1=O | false | CCC1CCCCC1C | O=c1ccnco1 | 122.083 | 27.488 | -0.09352 | 4 | 0 |
74,526 | 4.22266 | 1.31219 | 1.2011 | 1.8929 | 82.38 | -0.2255 | 0.0031 | 0.2286 | 1,096.2707 | 0.159695 | -385.817195 | -385.809834 | -385.808889 | -385.848587 | 30.251 | CC1=CC23CC(O2)C3C1 | CC1=CC23CC(O2)C3C1 | true | CC1CC2C3CC2(C1)C3 | C1=CC23CC(O2)C3C1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
79,791 | 3.74032 | 1.71271 | 1.58223 | 1.8297 | 73.26 | -0.232 | 0.0645 | 0.2965 | 889.1795 | 0.151043 | -401.879062 | -401.872834 | -401.871889 | -401.909339 | 26.664 | OC1C2C3CC4C2C1N34 | OC1C2C3C4CC2N4C13 | false | CC1C2C3CC4C3C1C42 | C1C2C3C1N1C2CC31 | 123.155 | 30.8068 | -0.568 | 2 | 1 |
95,111 | 2.4135 | 1.56298 | 1.17288 | 5.0437 | 76.39 | -0.2722 | 0.0335 | 0.3057 | 1,088.4536 | 0.149029 | -401.96571 | -401.957496 | -401.956552 | -401.998368 | 31.514 | OC1CCC2CC12C#N | N#CC12CC1CCC2O | false | CCC12CC1CCC2C | C1CC2CC2C1 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
34,706 | 4.52009 | 1.39704 | 1.24782 | 1.4228 | 74.3 | -0.2441 | -0.0182 | 0.2259 | 978.2226 | 0.113696 | -379.585349 | -379.578661 | -379.577717 | -379.616322 | 26.847 | C#CC1C2C3C1N=CN23 | C#CC1C2N=CN3C1C23 | false | CCC1C2CCC3C1C23 | C1=NC2CC3C2N13 | 118.139 | 34.018 | -0.2873 | 2 | 0 |
82,135 | 2.98569 | 1.19627 | 1.02362 | 3.6703 | 79.86 | -0.246 | 0.0308 | 0.2768 | 1,229.1804 | 0.171279 | -403.148962 | -403.140022 | -403.139078 | -403.183504 | 33.313 | CC1C2CC2C1NC=O | CC1C2CC2C1NC=O | true | CCCC1C(C)C2CC12 | C1CC2CC12 | 125.171 | 33.7487 | 0.3868 | 1 | 1 |
83,432 | 2.89033 | 1.2749 | 1.12235 | 1.82 | 79.35 | -0.2319 | 0.0697 | 0.3016 | 1,174.582 | 0.171814 | -403.082154 | -403.073675 | -403.072731 | -403.115565 | 32.719 | OC1C2CCC12C1CN1 | OC1C2CCC12C1CN1 | true | CC1C2CCC12C1CC1 | C1CC2(C3CN3)CC12 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
18,982 | 4.2784 | 2.23744 | 1.81571 | 2.1442 | 63.18 | -0.2355 | 0.0687 | 0.3042 | 744.0254 | 0.132896 | -383.671733 | -383.66601 | -383.665066 | -383.701303 | 23.579 | C1CC2C3OC2C3O1 | C1CC2C3OC2C3O1 | true | C1CC2C3CC2C3C1 | C1CC2C3OC2C3O1 | 112.128 | 26.508 | 0.1725 | 2 | 0 |
6,485 | 3.51009 | 1.39722 | 1.2451 | 2.3846 | 71.55 | -0.241 | -0.0167 | 0.2243 | 1,053.7545 | 0.163401 | -365.061042 | -365.051924 | -365.05098 | -365.095256 | 32.944 | CC(=O)CC1(C)CN1 | CC(=O)CC1(C)CN1 | true | CC(C)CC1(C)CC1 | C1CN1 | 113.16 | 31.7057 | 0.3274 | 2 | 1 |
79,315 | 4.14538 | 1.2402 | 1.15099 | 2.6394 | 66.98 | -0.2676 | -0.002 | 0.2656 | 1,035.0874 | 0.101672 | -436.627565 | -436.620649 | -436.619705 | -436.659005 | 26.846 | OC1C2C3OC1C23C#N | N#CC12C3OC1C2C3O | false | CCC12C3CC1C2C3C | C1C2OC3C1C23 | 123.111 | 26.2038 | -0.73192 | 3 | 1 |
73,049 | 3.38724 | 1.0276 | 0.90935 | 2.1847 | 74.26 | -0.237 | 0.0529 | 0.29 | 1,292.768 | 0.133492 | -421.73333 | -421.724551 | -421.723606 | -421.76711 | 32.951 | OC12COC1C2CC#C | C#CCC1C2OCC12O | false | CCCC1C2CCC12C | C1OC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
55,103 | 4.39991 | 0.93832 | 0.83366 | 4.5671 | 78.67 | -0.2368 | 0.0296 | 0.2664 | 1,398.0892 | 0.158562 | -419.193584 | -419.18434 | -419.183395 | -419.228862 | 32.953 | CC(=O)N1CC2(CN2)C1 | CC(=O)N1CC2(CN2)C1 | true | CC(C)C1CC2(CC2)C1 | C1NCC12CN2 | 126.159 | 32.9877 | -0.8095 | 2 | 1 |
122,639 | 3.45525 | 0.80694 | 0.70636 | 1.4568 | 82.81 | -0.2432 | 0.0722 | 0.3154 | 1,691.7766 | 0.20402 | -425.403415 | -425.392883 | -425.391939 | -425.440601 | 37.042 | CCOCC1OCC1C | CCOCC1OCC1C | true | CCCCC1CCC1C | C1COC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
38,957 | 2.94179 | 1.66954 | 1.39727 | 1.3722 | 80.39 | -0.2436 | 0.0787 | 0.3224 | 1,013.8163 | 0.186698 | -387.101385 | -387.09428 | -387.093336 | -387.132788 | 29.449 | C1C2CC3OCCC3C12 | C1CC2C(CC3CC32)O1 | false | C1CC2CC3CC3C2C1 | C1CC2C(CC3CC32)O1 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
80,661 | 2.63602 | 1.71707 | 1.25767 | 3.7122 | 79.31 | -0.2273 | 0.0322 | 0.2595 | 1,054.5682 | 0.173331 | -403.181671 | -403.17373 | -403.172786 | -403.214146 | 31.045 | CN1C2CC(C2)CC1=O | CN1C(=O)CC2CC1C2 | false | CC1CC2CC(C2)C1C | O=C1CC2CC(C2)N1 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
18,301 | 3.17168 | 2.2087 | 1.93965 | 2.521 | 59.44 | -0.2351 | 0.0745 | 0.3096 | 763.64 | 0.131997 | -420.846854 | -420.840032 | -420.839088 | -420.877712 | 26.242 | OC1C2COCOC12 | OC1C2COCOC12 | true | CC1C2CCCCC12 | C1OCC2CC2O1 | 116.116 | 25.1888 | -0.65 | 3 | 1 |
26,393 | 4.2533 | 0.98624 | 0.88543 | 2.1263 | 78.21 | -0.1978 | 0.0539 | 0.2516 | 1,366.9891 | 0.159672 | -419.254649 | -419.245661 | -419.244717 | -419.288748 | 33.408 | CC(C)OC1=NC=CN1 | CC(C)Oc1ncc[nH]1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 126.159 | 34.3517 | 1.1969 | 2 | 1 |
11,501 | 6.15703 | 1.00904 | 0.93094 | 2.8198 | 75.73 | -0.2303 | -0.0589 | 0.1714 | 1,229.9859 | 0.129889 | -379.922776 | -379.914601 | -379.913657 | -379.955911 | 29.815 | NC(C=O)=NC1CC1 | NC(C=O)=NC1CC1 | true | CCC(C)CC1CC1 | C1CC1 | 112.132 | 30.7084 | -0.2951 | 2 | 1 |
51,895 | 4.52223 | 0.87262 | 0.77138 | 2.2935 | 66.38 | -0.2729 | -0.0021 | 0.2708 | 1,411.7115 | 0.136395 | -496.114741 | -496.106539 | -496.105595 | -496.148769 | 29.387 | O=COC1COCOC1 | O=COC1COCOC1 | true | CCCC1CCCCC1 | C1COCOC1 | 132.115 | 27.708 | -0.4677 | 4 | 0 |
32,069 | 4.03954 | 1.1608 | 0.90678 | 2.8366 | 66.13 | -0.2777 | -0.0739 | 0.2038 | 1,183.1731 | 0.102635 | -470.067771 | -470.060107 | -470.059163 | -470.100822 | 27.491 | OCC1=NC=NC(=O)N1 | O=c1ncnc(CO)[nH]1 | false | CCC1CCCC(C)C1 | O=c1ncnc[nH]1 | 127.103 | 28.5755 | -1.3428 | 4 | 2 |
98,438 | 2.83713 | 1.06842 | 0.99905 | 3.2254 | 78.48 | -0.2467 | -0.0175 | 0.2292 | 1,333.1326 | 0.180076 | -424.228142 | -424.217968 | -424.217024 | -424.264579 | 36.011 | CCC(=O)C1(C)COC1 | CCC(=O)C1(C)COC1 | true | CCC(C)C1(C)CCC1 | C1COC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
27,030 | 3.04002 | 1.37968 | 0.94957 | 5.1518 | 62.23 | -0.2405 | -0.0369 | 0.2036 | 1,097.2245 | 0.066155 | -488.740365 | -488.732867 | -488.731923 | -488.772595 | 27.047 | NC1=C(OC(=O)O1)C#N | N#Cc1oc(=O)oc1N | false | CCC1CC(C)CC1C | O=c1occo1 | 126.071 | 26.3714 | -0.31332 | 5 | 1 |
98,136 | 4.89823 | 0.86762 | 0.74051 | 4.6258 | 62.3 | -0.2604 | -0.0775 | 0.1828 | 1,438.806 | 0.09895 | -511.029432 | -511.020153 | -511.019209 | -511.064713 | 30.578 | COC(=O)C(=O)NC=O | COC(=O)C(=O)NC=O | true | CCCC(C)C(C)CC | 131.087 | 26.2227 | -1.568 | 4 | 1 | |
38,286 | 3.67821 | 1.59636 | 1.3879 | 1.529 | 81.09 | -0.2274 | 0.0159 | 0.2433 | 977.8606 | 0.162995 | -385.860613 | -385.854177 | -385.853232 | -385.89116 | 27.302 | C1C2CC1C1=CCOC21 | C1=C2C3CC(C3)C2OC1 | false | C1CC2C3CC(C3)C2C1 | C1=C2C3CC(C3)C2OC1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
118,817 | 4.6175 | 0.77018 | 0.72781 | 2.4597 | 74.1 | -0.2576 | -0.0427 | 0.215 | 1,557.5411 | 0.155544 | -460.145553 | -460.13536 | -460.134416 | -460.181286 | 35.739 | CC1(CCO)OC1C=O | CC1(CCO)OC1C=O | true | CCCC1(C)CC1CC | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
37 | 48.62351 | 4.67298 | 4.38187 | 3.92 | 29.47 | -0.2814 | 0.0074 | 0.2888 | 293.917 | 0.061327 | -229.013797 | -229.009003 | -229.008059 | -229.041086 | 13.885 | COC=O | COC=O | true | CCCC | 60.052 | 13.073 | -0.2108 | 2 | 0 | |
129,569 | 3.31858 | 1.21601 | 1.01821 | 2.5173 | 62.9 | -0.2799 | -0.047 | 0.2329 | 1,119.7039 | 0.090702 | -448.920136 | -448.912347 | -448.911402 | -448.953631 | 27.201 | NC(C#N)C1=NOC=N1 | N#CC(N)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 124.103 | 26.8394 | -0.40702 | 5 | 1 |
122,950 | 5.14603 | 0.45193 | 0.43164 | 1.3257 | 93.9 | -0.2613 | 0.0809 | 0.3422 | 2,617.6795 | 0.249772 | -390.701604 | -390.689277 | -390.688333 | -390.740631 | 43.438 | CCC(C)CCCCO | CCC(C)CCCCO | true | CCCCCC(C)CC | 130.231 | 40.3918 | 2.1951 | 1 | 1 | |
63,402 | 3.70095 | 0.95898 | 0.9157 | 2.6259 | 78.84 | -0.2538 | 0.0707 | 0.3245 | 1,371.6805 | 0.180881 | -424.195958 | -424.186708 | -424.185764 | -424.229956 | 35.415 | CC1(O)CC(C1)C1CO1 | CC1(O)CC(C2CO2)C1 | false | CC1(C)CC(C2CC2)C1 | C1CC(C2CO2)C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
122,469 | 3.46456 | 0.69526 | 0.6161 | 1.7114 | 86.89 | -0.2419 | 0.0493 | 0.2912 | 1,845.6054 | 0.179944 | -387.033382 | -387.023025 | -387.022081 | -387.069772 | 37.068 | COCCC1CC1C#C | C#CC1CC1CCOC | false | CCCCC1CC1CC | C1CC1 | 124.183 | 36.923 | 1.2922 | 1 | 0 |
20,020 | 4.99757 | 1.04669 | 0.96615 | 1.7902 | 76.48 | -0.2526 | 0.0889 | 0.3415 | 1,290.4519 | 0.176214 | -348.976177 | -348.9675 | -348.966555 | -349.010063 | 31.829 | CCC1OC1C1CC1 | CCC1OC1C1CC1 | true | CCC1CC1C1CC1 | C1CC1C1CO1 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
81,072 | 2.78968 | 1.44344 | 1.16702 | 1.8724 | 83.15 | -0.227 | 0.0795 | 0.3065 | 1,143.2893 | 0.18343 | -383.159897 | -383.151596 | -383.150652 | -383.19287 | 32.536 | CC1N2CC1(C2)N1CC1 | CC1N2CC1(N1CC1)C2 | false | CC1C2CC1(C1CC1)C2 | C1CN1C12CN(C1)C2 | 124.187 | 35.339 | -0.2415 | 2 | 0 |
5,230 | 7.09838 | 1.14263 | 0.99651 | 1.4371 | 71.52 | -0.1787 | 0.0635 | 0.2422 | 1,171.39 | 0.142953 | -363.893269 | -363.885314 | -363.88437 | -363.925972 | 29.253 | CCOC1=CC=CN1 | CCOc1ccc[nH]1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 111.144 | 31.9617 | 1.4134 | 1 | 1 |
9,031 | 4.68851 | 0.88449 | 0.76687 | 3.3005 | 75.02 | -0.2683 | -0.0639 | 0.2044 | 1,403.8787 | 0.103518 | -345.344286 | -345.335168 | -345.334224 | -345.379613 | 30.621 | CC(C#C)C#CC=O | C#CC(C)C#CC=O | false | CCCCC(C)CC | 106.124 | 31.837 | 0.458 | 1 | 0 | |
10,804 | 4.8289 | 1.46705 | 1.14891 | 3.9593 | 71.54 | -0.2369 | 0.0174 | 0.2543 | 1,025.0809 | 0.143385 | -363.919572 | -363.911752 | -363.910808 | -363.952127 | 28.711 | CC1=CCC(=O)NC1 | CC1=CCC(=O)NC1 | true | CC1CCC(C)CC1 | O=C1CC=CCN1 | 111.144 | 31.3837 | 0.4526 | 1 | 1 |
131,535 | 3.80974 | 1.38377 | 1.16004 | 3.0633 | 74.51 | -0.2292 | 0.0313 | 0.2605 | 1,056.9695 | 0.139536 | -418.03395 | -418.026763 | -418.025819 | -418.065776 | 27.931 | OC1CN2N=CC=C2C1 | OC1Cc2ccnn2C1 | false | CC1CC2CCCC2C1 | c1cc2n(n1)CCC2 | 124.143 | 31.9378 | -0.1999 | 3 | 1 |
26,164 | 2.61668 | 1.52073 | 0.99418 | 1.8356 | 70.65 | -0.1939 | 0.0433 | 0.2373 | 1,152.1535 | 0.13702 | -455.184414 | -455.175964 | -455.17502 | -455.21753 | 32.184 | CC(O)C1=C(O)NC=N1 | CC(O)c1nc[nH]c1O | false | CC(C)C1CCCC1C | c1c[nH]cn1 | 128.131 | 30.8863 | 0.1686 | 3 | 3 |
96,461 | 2.07208 | 1.76282 | 1.22437 | 1.7268 | 84.51 | -0.2567 | 0.0644 | 0.3211 | 1,134.849 | 0.208386 | -388.292173 | -388.28363 | -388.282686 | -388.324711 | 34.618 | OC1CCCCC2CC12 | OC1CCCCC2CC12 | true | CC1CCCCC2CC12 | C1CCC2CC2CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
88,172 | 2.52233 | 1.45004 | 1.12716 | 2.703 | 78.38 | -0.2356 | 0.0716 | 0.3072 | 1,160.163 | 0.182405 | -424.214171 | -424.20518 | -424.204236 | -424.248088 | 34.593 | CC1OCCC11CC1O | CC1OCCC12CC2O | false | CC1CCCC12CC2C | C1CC2(CC2)CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
39,089 | 3.49786 | 1.68194 | 1.45381 | 1.8846 | 79.13 | -0.2293 | 0.0133 | 0.2427 | 944.2516 | 0.16272 | -385.864938 | -385.858584 | -385.85764 | -385.895176 | 27.65 | C1C2OCC11CC=CC21 | C1=CC2C3CC2(C1)CO3 | false | C1CC2C3CCC2(C1)C3 | C1=CC2C3CC2(C1)CO3 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
41,645 | 3.14195 | 2.04816 | 1.6766 | 0.9818 | 72.75 | -0.2338 | 0.0901 | 0.3239 | 853.0218 | 0.151655 | -401.890108 | -401.88409 | -401.883146 | -401.920125 | 25.892 | C1CC2C3C4C(C3O1)N24 | C1CC2C3C(O1)C1C3N21 | false | C1CC2C3C(C1)C1C2C31 | C1CC2C3C(O1)C1C3N21 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
29,756 | 4.62768 | 1.23627 | 1.13167 | 2.0765 | 83.78 | -0.1964 | 0.0243 | 0.2207 | 1,126.5031 | 0.14959 | -364.78517 | -364.777941 | -364.776996 | -364.816638 | 29.038 | CC1C2C1C1=CC=CN21 | CC1C2c3cccn3C12 | false | CC1C2C3CCCC3C12 | c1cc2n(c1)C1CC21 | 119.167 | 35.374 | 1.7761 | 1 | 0 |
9,460 | 3.00526 | 1.816 | 1.69379 | 3.0663 | 56.17 | -0.2958 | -0.028 | 0.2678 | 811.8612 | 0.083088 | -414.649984 | -414.642585 | -414.64164 | -414.681834 | 26.15 | OC1(COC1=N)C#N | N#CC1(O)COC1=N | false | CCC1(C)CCC1C | N=C1CCO1 | 112.088 | 24.2415 | -0.75145 | 4 | 2 |
81,142 | 2.44058 | 1.69336 | 1.23982 | 5.0119 | 76.26 | -0.2593 | 0.0121 | 0.2714 | 1,048.4229 | 0.148692 | -401.939793 | -401.931987 | -401.931042 | -401.971886 | 30.53 | CC1C2CC1(OC2)C#N | CC1C2COC1(C#N)C2 | false | CCC12CCC(C1)C2C | C1OC2CC1C2 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
45,454 | 2.61331 | 1.66284 | 1.1902 | 4.679 | 71.87 | -0.2286 | -0.0885 | 0.1402 | 1,041.4736 | 0.136489 | -421.852186 | -421.844597 | -421.843653 | -421.884886 | 28.89 | O=C1CC2CCC2C1=O | O=C1CC2CCC2C1=O | true | CC1CC2CCC2C1C | O=C1CC2CCC2C1=O | 124.139 | 30.845 | 0.5545 | 2 | 0 |
46,255 | 2.90665 | 1.5008 | 1.24734 | 2.7589 | 79.51 | -0.2257 | -0.0209 | 0.2048 | 1,068.7612 | 0.159283 | -385.868312 | -385.860401 | -385.859457 | -385.901177 | 30.777 | O=C1CCC11CC2CC12 | O=C1CCC12CC1CC12 | false | CC1CCC12CC1CC12 | O=C1CCC12CC1CC12 | 122.167 | 32.888 | 1.3755 | 1 | 0 |
104,311 | 2.87827 | 1.27658 | 1.20313 | 1.7705 | 77.08 | -0.2568 | 0.0619 | 0.3187 | 1,165.4258 | 0.182038 | -424.226239 | -424.217261 | -424.216317 | -424.259571 | 34.815 | CCC1(O)CCC2OC12 | CCC1(O)CCC2OC21 | false | CCC1(C)CCC2CC21 | C1CC2OC2C1 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
49,392 | 6.74489 | 0.94812 | 0.91985 | 0.4739 | 70.97 | -0.2553 | -0.0447 | 0.2106 | 1,212.3153 | 0.111985 | -420.57099 | -420.563843 | -420.562899 | -420.603121 | 26.816 | O=CC1C2C3C1C2C3=O | O=CC1C2C3C(=O)C2C13 | false | CCC1C2C3C(C)C2C13 | O=C1C2C3CC2C13 | 122.123 | 28.521 | -0.1238 | 2 | 0 |
64,590 | 3.78951 | 1.12302 | 1.11665 | 2.4574 | 77.6 | -0.2471 | -0.0299 | 0.2172 | 1,171.8787 | 0.159871 | -423.040149 | -423.031917 | -423.030973 | -423.073172 | 31.609 | OC1(C=O)C2CCCC12 | O=CC1(O)C2CCCC21 | false | CCC1(C)C2CCCC21 | C1CC2CC2C1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
64,046 | 2.51706 | 1.6807 | 1.3757 | 1.8308 | 75.46 | -0.2395 | 0.0024 | 0.2419 | 1,020.0801 | 0.158667 | -423.020698 | -423.012341 | -423.011397 | -423.053008 | 33.072 | CC1(O)CC=CC2OC12 | CC1(O)CC=CC2OC21 | false | CC1(C)CCCC2CC21 | C1=CC2OC2CC1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
117,330 | 4.07855 | 0.61936 | 0.61266 | 2.1627 | 80.96 | -0.2421 | 0.0358 | 0.2778 | 1,945.4176 | 0.191617 | -441.524114 | -441.512635 | -441.51169 | -441.563394 | 39.767 | CC(C)NC(=O)CCO | CC(C)NC(=O)CCO | true | CCCC(C)CC(C)C | 131.175 | 34.9815 | -0.1066 | 2 | 2 | |
60,785 | 2.22249 | 1.33044 | 0.86398 | 1.6942 | 68.82 | -0.2854 | -0.0646 | 0.2209 | 1,242.8077 | 0.097351 | -436.656592 | -436.647322 | -436.646378 | -436.691258 | 32.481 | OC(C=O)C(C#C)C#N | C#CC(C#N)C(O)C=O | false | CCC(C)C(CC)CC | 123.111 | 30.0068 | -0.68082 | 3 | 1 | |
106,523 | 2.94222 | 1.31932 | 1.13944 | 1.21 | 84.73 | -0.26 | 0.0736 | 0.3337 | 1,187.7304 | 0.208526 | -388.290794 | -388.28238 | -388.281436 | -388.3234 | 33.994 | OCC12CC(C1)CCC2 | OCC12CCCC(C1)C2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C1)C2 | 126.199 | 36.0938 | 1.559 | 1 | 1 |
27,053 | 3.01473 | 1.36275 | 0.97284 | 1.3115 | 79.53 | -0.1891 | 0.027 | 0.2161 | 1,181.8131 | 0.138524 | -414.235727 | -414.227268 | -414.226324 | -414.269301 | 31.289 | CC1=C(NC=N)N=CN1 | Cc1[nH]cnc1NC=N | false | CCCC1CCCC1C | c1c[nH]cn1 | 124.147 | 35.7311 | 0.73709 | 2 | 3 |
80,282 | 2.48143 | 1.64452 | 1.29603 | 3.576 | 69.63 | -0.2295 | 0.0513 | 0.2808 | 1,028.7849 | 0.135835 | -455.140583 | -455.132295 | -455.131351 | -455.173065 | 32.021 | CC12OC(=N)NC1C2O | CC12OC(=N)NC1C2O | true | CC1CC2C(C)C2(C)C1 | N=C1NC2CC2O1 | 128.131 | 30.1472 | -0.95723 | 3 | 3 |
98,934 | 4.11432 | 0.90839 | 0.74761 | 1.2937 | 73.3 | -0.2594 | -0.0612 | 0.1981 | 1,432.4693 | 0.112059 | -450.136078 | -450.126588 | -450.125644 | -450.17408 | 32.291 | COC(=N)NC(=N)C#N | COC(=N)NC(=N)C#N | true | CCC(C)CC(C)CC | 126.119 | 31.2111 | -0.34198 | 4 | 3 | |
63,493 | 3.14901 | 1.00181 | 0.86632 | 3.3642 | 80.04 | -0.2455 | -0.0221 | 0.2234 | 1,405.7939 | 0.177515 | -424.231727 | -424.220875 | -424.21993 | -424.268283 | 38.534 | CC1(C)OC1(C)CC=O | CC1(C)OC1(C)CC=O | true | CCCC1(C)CC1(C)C | C1CO1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
95,342 | 2.80096 | 1.41424 | 1.09646 | 1.1665 | 85.71 | -0.2363 | 0.0836 | 0.3199 | 1,209.4439 | 0.207744 | -388.300273 | -388.291922 | -388.290978 | -388.332819 | 33.667 | CC1CCC2CCC2O1 | CC1CCC2CCC2O1 | true | CC1CCC2CCC2C1 | C1COC2CCC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
37,613 | 3.10487 | 2.58334 | 2.31799 | 1.1516 | 71.56 | -0.2079 | 0.0445 | 0.2524 | 719.2029 | 0.14133 | -380.783707 | -380.77885 | -380.777906 | -380.812601 | 22.33 | C1C2C3C4C5C(C2N35)N14 | C1C2C3C4C5C(C2N35)N14 | true | C1C2C3C4C1C1C2C3C41 | C1C2C3C4C5C(C2N35)N14 | 120.155 | 30.975 | -0.8824 | 2 | 0 |
29,373 | 5.37655 | 0.87228 | 0.78299 | 2.6404 | 80.81 | -0.2105 | 0.0246 | 0.2351 | 1,436.5532 | 0.136826 | -380.931043 | -380.922225 | -380.921281 | -380.965583 | 31.776 | CC1=CNC(CC#N)=C1 | Cc1c[nH]c(CC#N)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 120.155 | 34.8467 | 1.3892 | 1 | 1 |
81,798 | 2.02194 | 1.76009 | 1.2833 | 1.4728 | 86.09 | -0.2375 | 0.0857 | 0.3232 | 1,130.4617 | 0.193866 | -367.167276 | -367.15827 | -367.157326 | -367.200308 | 35.495 | CC1C2NC2(C)C11CC1 | CC1C2NC2(C)C12CC2 | false | CC1C2CC2(C)C12CC2 | C1CC12CC1NC12 | 123.199 | 36.1597 | 1.1468 | 1 | 1 |
69,065 | 2.60256 | 1.65875 | 1.25422 | 2.0464 | 80.64 | -0.223 | 0.0145 | 0.2375 | 1,033.0631 | 0.13513 | -380.83862 | -380.830207 | -380.829263 | -380.871092 | 32.745 | CC12CC1(NC=N2)C#C | C#CC12CC1(C)N=CN2 | false | CCC12CCCC1(C)C2 | C1=NC2CC2N1 | 120.155 | 36.2137 | 0.1523 | 2 | 1 |
32,570 | 2.07523 | 1.83694 | 1.05842 | 5.6215 | 70.35 | -0.196 | 0.0436 | 0.2396 | 1,122.3239 | 0.136479 | -455.196418 | -455.187581 | -455.186637 | -455.230268 | 32.379 | CCN1C(=O)OC=C1N | CCn1c(N)coc1=O | false | CCC1C(C)CCC1C | O=c1[nH]cco1 | 128.131 | 33.0544 | 0.0434 | 4 | 1 |
62,260 | 3.44916 | 0.75248 | 0.64593 | 6.1208 | 74.95 | -0.2422 | 0.0161 | 0.2582 | 1,685.1701 | 0.158325 | -456.391154 | -456.380761 | -456.379817 | -456.428422 | 35.001 | CN(CCNC=O)C=O | CN(C=O)CCNC=O | false | CCCCCC(C)CC | 130.147 | 32.7607 | -1.1794 | 2 | 1 | |
117,907 | 3.58441 | 0.83439 | 0.73733 | 4.2239 | 75.16 | -0.2763 | -0.0852 | 0.191 | 1,554.033 | 0.143718 | -439.096783 | -439.086267 | -439.085322 | -439.133703 | 35.578 | CCOC(C)C(=O)C#N | CCOC(C)C(=O)C#N | true | CCCC(C)C(C)CC | 127.143 | 31.708 | 0.50408 | 3 | 0 | |
74,636 | 3.0123 | 1.50543 | 1.35656 | 1.4181 | 77.62 | -0.2162 | 0.0037 | 0.2199 | 1,030.5848 | 0.14774 | -401.876853 | -401.86913 | -401.868186 | -401.908656 | 30.73 | CC1=CC2N3CC2(O)C13 | CC1=CC2N3CC2(O)C13 | true | CC1CC2C3CC2(C)C13 | C1=CC2C3CN2C13 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
101,150 | 2.72543 | 1.25933 | 0.92876 | 2.1494 | 77.35 | -0.2433 | 0.0192 | 0.2625 | 1,306.912 | 0.170357 | -440.29348 | -440.283827 | -440.282883 | -440.328999 | 33.872 | COC(C)C1=NCCO1 | COC(C)C1=NCCO1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 129.159 | 34.725 | 0.45 | 3 | 0 |
14,805 | 2.58995 | 2.09649 | 1.31965 | 4.0462 | 70.95 | -0.2705 | 0.0186 | 0.289 | 923.9894 | 0.118577 | -325.495818 | -325.488105 | -325.48716 | -325.528102 | 28.251 | C#CC1CCC1C#N | C#CC1CCC1C#N | true | CCC1CCC1CC | C1CCC1 | 105.14 | 30.66 | 1.16938 | 1 | 0 |
98,535 | 3.77524 | 1.03481 | 0.93111 | 3.4291 | 72.68 | -0.224 | -0.025 | 0.199 | 1,277.5078 | 0.146875 | -438.999858 | -438.991188 | -438.990244 | -439.034834 | 31.397 | OCC(=O)C12CN(C1)C2 | O=C(CO)C12CN(C1)C2 | false | CCC(C)C12CC(C1)C2 | C1C2CN1C2 | 127.143 | 30.9658 | -1.1366 | 3 | 1 |
108,454 | 2.33734 | 1.68471 | 1.22211 | 2.4135 | 71.72 | -0.2394 | -0.0391 | 0.2003 | 1,058.8961 | 0.147201 | -439.049685 | -439.041298 | -439.040353 | -439.083017 | 31.388 | OCC12CCN1CC2=O | O=C1CN2CCC12CO | false | CCC12CCC1CC2C | O=C1CN2CCC12 | 127.143 | 31.0138 | -0.9941 | 3 | 1 |
60,444 | 2.65983 | 0.99629 | 0.86862 | 6.3626 | 79.59 | -0.2358 | 0.0353 | 0.2712 | 1,440.444 | 0.193459 | -441.517325 | -441.50721 | -441.506266 | -441.552867 | 36.729 | C[NH+](C)CCCC([O-])=O | C[NH+](C)CCCC(=O)[O-] | false | CC(C)CCCC(C)C | 131.175 | 31.9187 | -2.339 | 2 | 1 | |
80,543 | 2.39033 | 1.44523 | 1.21665 | 1.2749 | 85.08 | -0.2548 | 0.0792 | 0.334 | 1,175.0539 | 0.206906 | -388.280624 | -388.271698 | -388.270754 | -388.313363 | 35.787 | CC1C2CC(C)C1C2O | CC1CC2C(C)C1C2O | false | CC1CC2C(C)C1C2C | C1CC2CC1C2 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
126,288 | 5.8388 | 0.86326 | 0.79608 | 3.1638 | 81.8 | -0.254 | -0.0319 | 0.222 | 1,433.3075 | 0.123221 | -400.721831 | -400.713265 | -400.71232 | -400.755679 | 31.199 | CCC1=CC(=NO1)C#C | C#Cc1cc(CC)on1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 121.139 | 33.816 | 1.2183 | 2 | 0 |
104,000 | 2.53545 | 1.33471 | 1.21628 | 1.6563 | 78.18 | -0.2449 | 0.0632 | 0.3081 | 1,176.0532 | 0.179545 | -424.199989 | -424.190233 | -424.189289 | -424.233993 | 37.024 | CCC1(O)CC2OC12C | CCC1(O)CC2OC21C | false | CCC1(C)CC2CC21C | C1CC2OC12 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
113,877 | 5.42905 | 0.5731 | 0.56268 | 1.5509 | 89.21 | -0.2431 | 0.0587 | 0.3018 | 2,080.564 | 0.179457 | -387.053837 | -387.042886 | -387.041942 | -387.092766 | 37.451 | CCC1OC1CC#CC | CC#CCC1OC1CC | false | CCCCC1CC1CC | C1CO1 | 124.183 | 37.019 | 1.5772 | 1 | 0 |
131,999 | 4.64483 | 1.15167 | 0.92377 | 7.9122 | 61.03 | -0.2583 | -0.0765 | 0.1818 | 1,141.4749 | 0.07903 | -502.05765 | -502.050234 | -502.04929 | -502.090314 | 26.589 | [NH2+]=C1NN=C([N-]1)N(=O)=O | [NH2+]=c1[n-]c([N+](=O)[O-])n[nH]1 | false | CC1CCC(C(C)C)C1 | [NH2+]=c1[n-]cn[nH]1 | 129.079 | 23.6225 | -3.0651 | 3 | 2 |
28,553 | 2.39634 | 1.78824 | 1.03167 | 1.8744 | 75.02 | -0.199 | -0.0373 | 0.1617 | 1,101.9559 | 0.125457 | -434.136325 | -434.128045 | -434.127101 | -434.168858 | 31.065 | CC1=CN=C(N)N1C=O | Cc1cnc(N)n1C=O | false | CCC1C(C)CCC1C | c1c[nH]cn1 | 125.131 | 33.5249 | -0.18798 | 4 | 1 |
67,687 | 2.2214 | 1.84877 | 1.43053 | 3.7338 | 79.28 | -0.2288 | 0.0051 | 0.234 | 1,012.8417 | 0.160625 | -385.905518 | -385.89784 | -385.896896 | -385.937466 | 30.414 | CC12C3CCC1C(=O)C23 | CC12C3CCC1C2C3=O | false | CC1C2CCC3C1C23C | O=C1C2CCC3C1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
37,101 | 2.207 | 2.06613 | 1.32119 | 2.544 | 68.97 | -0.2438 | 0.0489 | 0.2927 | 970.59 | 0.123412 | -437.772249 | -437.764898 | -437.763954 | -437.804057 | 28.587 | C1OC11C2NC2C11CO1 | C1OC12C1NC1C21CO1 | false | C1C2C1C1(CC1)C21CC1 | C1OC12C1NC1C21CO1 | 125.127 | 28.0777 | -1.1216 | 3 | 1 |
10,887 | 2.73638 | 2.00565 | 1.74193 | 2.127 | 60.36 | -0.2385 | 0.0643 | 0.3028 | 831.893 | 0.129445 | -420.814678 | -420.806911 | -420.805967 | -420.846157 | 30.001 | OC1C2CC1(O)C2O | OC1C2CC1(O)C2O | true | CC1C2CC1(C)C2C | C1C2CC1C2 | 116.116 | 25.0704 | -1.5272 | 3 | 3 |
121,701 | 4.29375 | 0.61936 | 0.60988 | 7.3607 | 84.23 | -0.2226 | -0.0294 | 0.1933 | 1,891.8874 | 0.169669 | -440.299207 | -440.28907 | -440.288126 | -440.335542 | 35.722 | CC[NH2+]CC(=O)[CH-]C=O | CC[NH2+]CC(=O)[CH-]C=O | true | CCCCC(C)CCC | 129.159 | 32.7044 | -1.45801 | 2 | 1 | |
120,379 | 3.25122 | 0.90262 | 0.77426 | 1.3933 | 87.7 | -0.2442 | 0.0188 | 0.263 | 1,575.5237 | 0.20575 | -388.30708 | -388.297371 | -388.296427 | -388.342007 | 36.651 | CCCC1C=CCC1O | CCCC1C=CCC1O | true | CCCC1CCCC1C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
12,429 | 3.7578 | 2.05707 | 1.40039 | 1.3814 | 65.8 | -0.2558 | -0.0504 | 0.2054 | 836.3823 | 0.109957 | -378.760028 | -378.753414 | -378.75247 | -378.791065 | 24.62 | O=C1NC=NCC=C1 | O=C1C=CCN=CN1 | false | CC1CCCCCC1 | O=C1C=CCN=CN1 | 110.116 | 30.6417 | -0.2993 | 2 | 1 |
133,142 | 2.32291 | 1.86885 | 1.04237 | 3.1734 | 65.91 | -0.2594 | -0.0742 | 0.1852 | 1,040.2438 | 0.087254 | -497.839011 | -497.831272 | -497.830327 | -497.871649 | 27.844 | CC1=C(F)C(=O)C=NO1 | Cc1oncc(=O)c1F | false | CC1CCCC(C)C1C | O=c1cconc1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
118,513 | 2.27277 | 0.95671 | 0.71528 | 2.7471 | 78.56 | -0.2348 | 0.0685 | 0.3033 | 1,589.4489 | 0.193344 | -441.440918 | -441.430317 | -441.429372 | -441.47712 | 37.911 | OCCC(CO)C1CN1 | OCCC(CO)C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 131.175 | 34.0693 | -1.0509 | 3 | 3 |
17,751 | 3.82792 | 2.58708 | 2.11429 | 1.2474 | 66.52 | -0.2273 | 0.076 | 0.3033 | 694.4021 | 0.1318 | -346.525463 | -346.519693 | -346.518749 | -346.554775 | 24.807 | OC12CC3C4C(C14)C23 | OC12CC3C4C(C31)C42 | false | CC12CC3C4C(C31)C42 | C1C2C3C1C1C2C31 | 108.14 | 27.0168 | 0.243 | 1 | 1 |
33,913 | 4.05059 | 1.31688 | 1.19 | 4.3782 | 71 | -0.2557 | -0.0031 | 0.2526 | 1,022.7861 | 0.114053 | -416.734105 | -416.727218 | -416.726274 | -416.76546 | 26.791 | N#CC12NC1C1COC21 | N#CC12NC1C1COC12 | false | CCC12CC1C1CCC12 | C1OC2C1C1NC12 | 122.127 | 28.4977 | -0.75082 | 3 | 1 |
4,077 | 4.39905 | 1.62429 | 1.2542 | 1.826 | 61.91 | -0.2506 | -0.0098 | 0.2408 | 910.7777 | 0.108119 | -415.820763 | -415.813614 | -415.812669 | -415.852638 | 25.844 | ON=C1COC=NC1 | ON=C1CN=COC1 | false | CCC1CCCCC1 | N=C1CN=COC1 | 114.104 | 28.5325 | -0.1249 | 4 | 1 |
26,635 | 3.29724 | 1.26085 | 0.92178 | 1.1924 | 81.15 | -0.2134 | -0.0026 | 0.2108 | 1,217.3048 | 0.122861 | -400.75187 | -400.742633 | -400.741688 | -400.786807 | 33.334 | CC1=C(N)OC=C1C#C | C#Cc1coc(N)c1C | false | CCC1CCC(C)C1C | c1ccoc1 | 121.139 | 35.7924 | 1.15152 | 2 | 1 |
64,446 | 2.14954 | 1.65047 | 1.22517 | 3.1117 | 81.91 | -0.2201 | -0.0104 | 0.2096 | 1,142.6601 | 0.194513 | -404.380908 | -404.371631 | -404.370686 | -404.414394 | 36.126 | CC1(C)NCCCC1=O | CC1(C)NCCCC1=O | true | CC1CCCCC1(C)C | O=C1CCCNC1 | 127.187 | 36.3227 | 0.7175 | 2 | 1 |
99,768 | 1.793 | 1.35654 | 0.91847 | 1.3768 | 85.02 | -0.246 | 0.0762 | 0.3221 | 1,427.1089 | 0.225666 | -426.624381 | -426.612686 | -426.611742 | -426.660942 | 42.818 | COC(C(C)C)C(C)O | COC(C(C)C)C(C)O | true | CCC(C(C)C)C(C)C | 132.203 | 37.3158 | 1.0382 | 2 | 1 | |
92,744 | 2.32784 | 1.35684 | 1.04116 | 1.6211 | 87.71 | -0.2356 | 0.0253 | 0.2609 | 1,283.8572 | 0.205902 | -388.322084 | -388.312509 | -388.311565 | -388.355803 | 37.246 | CC1CC(C)=CCC1O | CC1=CCC(O)C(C)C1 | false | CC1CCC(C)C(C)C1 | C1=CCCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
63,386 | 2.86241 | 1.17483 | 0.97562 | 5.1237 | 79.73 | -0.2722 | 0.0378 | 0.31 | 1,267.0784 | 0.168646 | -403.163699 | -403.15396 | -403.153016 | -403.197772 | 36.943 | CC1(O)CC(C)(C1)C#N | CC1(O)CC(C)(C#N)C1 | false | CCC1(C)CC(C)(C)C1 | C1CCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
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