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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
81,764 | 3.39361 | 1.26947 | 1.0862 | 1.9904 | 68.78 | -0.2482 | 0.0044 | 0.2526 | 1,095.7137 | 0.109696 | -457.676358 | -457.667678 | -457.666734 | -457.711027 | 32.06 | OC1C2OC2(C#C)C1O | C#CC12OC1C(O)C2O | false | CCC12CC1C(C)C2C | C1CC2OC12 | 126.111 | 28.4506 | -1.5074 | 3 | 2 |
47,723 | 2.43868 | 1.65493 | 1.12873 | 4.1088 | 75.33 | -0.2411 | -0.0231 | 0.218 | 1,106.4528 | 0.160139 | -423.0423 | -423.034299 | -423.033355 | -423.075025 | 30.954 | O=C1CCCCC11CO1 | O=C1CCCCC12CO2 | false | CC1CCCCC12CC2 | O=C1CCCCC12CO2 | 126.155 | 32.158 | 0.8985 | 2 | 0 |
56,760 | 2.59932 | 1.31733 | 1.0767 | 1.2491 | 84.08 | -0.2508 | 0.0557 | 0.3065 | 1,209.382 | 0.170043 | -365.942025 | -365.93294 | -365.931996 | -365.975895 | 34.698 | CC(C#C)C12CCC1N2 | C#CC(C)C12CCC1N2 | false | CCC(C)C12CCC1C2 | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
17,882 | 3.92684 | 2.02665 | 1.83678 | 2.0576 | 66.9 | -0.243 | 0.0178 | 0.2608 | 794.0906 | 0.144767 | -363.858162 | -363.851683 | -363.850739 | -363.888395 | 25.919 | CC1C2CC1N=CO2 | CC1C2CC1OC=N2 | false | CC1C2CCCC1C2 | C1=NC2CC(C2)O1 | 111.144 | 30.934 | 0.8219 | 2 | 0 |
87,318 | 2.20011 | 1.3087 | 0.94009 | 2.269 | 79.51 | -0.2561 | -0.0359 | 0.2202 | 1,280.3549 | 0.144656 | -401.904341 | -401.894612 | -401.893668 | -401.939277 | 35.088 | CC1NC1(CC#C)C=O | C#CCC1(C=O)NC1C | false | CCCC1(CC)CC1C | C1CN1 | 123.155 | 34.8427 | -0.0609 | 2 | 1 |
31,103 | 2.48351 | 1.259 | 0.8734 | 3.1066 | 73.63 | -0.1822 | 0.0334 | 0.2156 | 1,294.9824 | 0.136258 | -455.160259 | -455.150901 | -455.149957 | -455.194528 | 34.291 | NC1=CC(CO)=C(N)O1 | Nc1cc(CO)c(N)o1 | false | CCC1CC(C)CC1C | c1ccoc1 | 128.131 | 33.4556 | -0.0637 | 4 | 3 |
28,910 | 2.31 | 1.83084 | 1.02489 | 0.2157 | 80.77 | -0.1837 | 0.0279 | 0.2116 | 1,112.4827 | 0.138491 | -418.075838 | -418.067599 | -418.066655 | -418.107896 | 32.96 | NC1=C(N)C(O)=CC=C1 | Nc1cccc(O)c1N | false | CC1CCCC(C)C1C | c1ccccc1 | 124.143 | 36.9316 | 0.5566 | 3 | 3 |
127,014 | 3.19538 | 1.05974 | 0.80787 | 3.801 | 75.19 | -0.2273 | 0.0012 | 0.2285 | 1,412.5431 | 0.146332 | -439.079304 | -439.070146 | -439.069201 | -439.113919 | 32.573 | CCOC1=CON=C1C | CCOc1conc1C | false | CCCC1CCCC1C | c1cnoc1 | 127.143 | 32.409 | 1.38172 | 3 | 0 |
47,253 | 2.41818 | 1.78644 | 1.11414 | 5.0075 | 73.05 | -0.2482 | -0.0578 | 0.1904 | 1,053.7679 | 0.124719 | -437.892493 | -437.88455 | -437.883606 | -437.92654 | 29.35 | N=C1OCC=CCC1=O | N=C1OCC=CCC1=O | true | CC1CCCCCC1C | N=C1OCC=CCC1=O | 125.127 | 32.4427 | 0.50927 | 3 | 1 |
76,708 | 3.30037 | 0.87675 | 0.83895 | 5.9925 | 69.4 | -0.2228 | 0.0191 | 0.2419 | 1,398.1993 | 0.135034 | -455.104312 | -455.094941 | -455.093997 | -455.139168 | 33.766 | OC1C(O)C1NCC#N | N#CCNC1C(O)C1O | false | CCCCC1C(C)C1C | C1CC1 | 128.131 | 29.4173 | -1.79642 | 4 | 3 |
114,682 | 3.24373 | 1.36069 | 1.30121 | 2.6912 | 74.5 | -0.2368 | 0.0006 | 0.2374 | 1,054.3072 | 0.1618 | -423.017606 | -423.010287 | -423.009342 | -423.049308 | 29.823 | OCC1OC2CC1C=C2 | OCC1OC2C=CC1C2 | false | CCC1CC2CCC1C2 | C1=CC2CC1CO2 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
113,312 | 2.54589 | 1.00716 | 0.82883 | 3.7015 | 81.02 | -0.279 | 0.0269 | 0.3059 | 1,460.2775 | 0.169659 | -403.151992 | -403.14184 | -403.140896 | -403.187579 | 36.392 | CCC1CC1(CO)C#N | CCC1CC1(C#N)CO | false | CCC1CC1(CC)CC | C1CC1 | 125.171 | 33.5298 | 0.91858 | 2 | 1 |
110,686 | 4.94774 | 1.11262 | 1.06647 | 1.5413 | 75.34 | -0.2344 | 0.0935 | 0.328 | 1,181.0468 | 0.160359 | -422.966005 | -422.958521 | -422.957577 | -422.998128 | 29.205 | COC1C2C3COC2C13 | COC1C2C3COC2C31 | false | CCC1C2C3CCC2C13 | C1OC2C3CC2C13 | 126.155 | 31.007 | 0.276 | 2 | 0 |
104,129 | 2.94851 | 1.12055 | 1.07143 | 3.712 | 76.14 | -0.2565 | 0.03 | 0.2864 | 1,245.5781 | 0.170589 | -440.310407 | -440.301226 | -440.300282 | -440.344259 | 34.849 | CCC1(O)COC(=N)C1 | CCC1(O)COC(=N)C1 | true | CCC1(C)CCC(C)C1 | N=C1CCCO1 | 129.159 | 33.5365 | 0.52507 | 3 | 2 |
124,362 | 5.12376 | 0.96779 | 0.8182 | 4.881 | 69.69 | -0.2335 | -0.0157 | 0.2178 | 1,327.2718 | 0.112582 | -453.969414 | -453.961096 | -453.960152 | -454.004074 | 29.271 | CC(=O)NC1=CON=C1 | CC(=O)Nc1cnoc1 | false | CC(C)CC1CCCC1 | c1cnoc1 | 126.115 | 30.8067 | 0.633 | 3 | 1 |
131,902 | 4.44541 | 1.14961 | 0.91432 | 5.8751 | 71.25 | -0.2201 | -0.0838 | 0.1364 | 1,166.1292 | 0.090639 | -486.016956 | -486.009494 | -486.008549 | -486.049145 | 27.629 | NC1=CNC(=N1)N(=O)=O | Nc1c[nH]c([N+](=O)[O-])n1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 128.091 | 29.6545 | -0.0999 | 4 | 2 |
95,788 | 2.21297 | 1.72008 | 1.04443 | 3.2518 | 76.9 | -0.2332 | 0.0265 | 0.2597 | 1,177.5824 | 0.171484 | -440.325672 | -440.316553 | -440.315609 | -440.359602 | 33.562 | CC1OCCN(C)C1=O | CC1OCCN(C)C1=O | true | CC1CCCC(C)C1C | O=C1COCCN1 | 129.159 | 33.051 | -0.1365 | 2 | 0 |
6,690 | 6.07669 | 0.68895 | 0.66316 | 2.1731 | 71.29 | -0.2527 | -0.0321 | 0.2206 | 1,656.3325 | 0.126751 | -383.717729 | -383.70809 | -383.707146 | -383.754377 | 32.282 | CC(O)C#CCC=O | CC(O)C#CCC=O | true | CCCCCC(C)C | 112.128 | 30.1378 | -0.0404 | 2 | 1 | |
85,471 | 2.47703 | 1.45943 | 1.09153 | 4.4618 | 69.32 | -0.2656 | 0.0054 | 0.271 | 1,109.093 | 0.126147 | -434.131028 | -434.122779 | -434.121834 | -434.163978 | 30.627 | CC1NC(=O)NC1C#N | CC1NC(=O)NC1C#N | true | CCC1CC(C)CC1C | O=C1NCCN1 | 125.131 | 30.5304 | -0.42012 | 2 | 2 |
59,162 | 2.78258 | 1.22369 | 1.08365 | 4.0101 | 72.18 | -0.2453 | 0.0072 | 0.2525 | 1,181.5078 | 0.146749 | -439.071843 | -439.06308 | -439.062136 | -439.105734 | 32.839 | CC(O)C1C2NC(=O)C12 | CC(O)C1C2NC(=O)C21 | false | CC(C)C1C2CC(C)C21 | O=C1NC2CC12 | 127.143 | 30.5915 | -0.8884 | 2 | 2 |
93,630 | 2.05586 | 1.49634 | 1.23372 | 4.0713 | 84.84 | -0.3022 | 0.0327 | 0.3349 | 1,171.3073 | 0.195524 | -367.254774 | -367.245448 | -367.244504 | -367.288709 | 35.465 | CC1CCC(C#N)C1C | CC1CCC(C#N)C1C | true | CCC1CCC(C)C1C | C1CCCC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
128,900 | 4.72385 | 1.1 | 0.93726 | 2.175 | 65.29 | -0.2741 | -0.1124 | 0.1617 | 1,144.9723 | 0.077929 | -427.831112 | -427.823744 | -427.8228 | -427.865032 | 25.25 | N#CCC1=NC=NN=N1 | N#CCc1ncnnn1 | false | CCCC1CCCCC1 | c1ncnnn1 | 121.103 | 26.939 | -0.66732 | 5 | 0 |
38,213 | 3.14814 | 1.75608 | 1.43055 | 0.1248 | 86.46 | -0.2346 | 0.0236 | 0.2582 | 983.7182 | 0.186884 | -349.949169 | -349.942594 | -349.94165 | -349.979581 | 29.026 | C1C2CC11CC=CC1C2 | C1=CC2CC3CC2(C1)C3 | false | C1CC2CC3CC2(C1)C3 | C1=CC2CC3CC2(C1)C3 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
105,677 | 1.88809 | 1.64268 | 1.16634 | 1.8401 | 79.17 | -0.2392 | -0.0282 | 0.2109 | 1,182.3209 | 0.179723 | -424.218465 | -424.20848 | -424.207536 | -424.253235 | 36.307 | COC1(CCC1C)C=O | COC1(C=O)CCC1C | false | CCC1(CC)CCC1C | C1CCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
109,302 | 3.09925 | 1.0077 | 0.78834 | 0.6031 | 81.34 | -0.2269 | 0.0348 | 0.2617 | 1,450.3207 | 0.182755 | -424.238663 | -424.22925 | -424.228306 | -424.272834 | 35.454 | OCC1=CCCC(O)C1 | OCC1=CCCC(O)C1 | true | CCC1CCCC(C)C1 | C1=CCCCC1 | 128.171 | 35.0266 | 0.4499 | 2 | 2 |
128,899 | 4.35169 | 1.10536 | 0.96552 | 4.1048 | 69.74 | -0.2561 | -0.0914 | 0.1647 | 1,155.6241 | 0.090765 | -411.808319 | -411.801046 | -411.800102 | -411.841431 | 25.693 | N#CCC1=NC=CN=N1 | N#CCc1nccnn1 | false | CCCC1CCCCC1 | c1cnncn1 | 120.115 | 29.144 | -0.06232 | 4 | 0 |
117,918 | 3.04 | 0.78201 | 0.71069 | 1.2543 | 80.2 | -0.2473 | -0.0934 | 0.1539 | 1,683.2986 | 0.178853 | -424.256472 | -424.245519 | -424.244575 | -424.293741 | 37.761 | CCCC(C)C(=O)C=O | CCCC(C)C(=O)C=O | true | CCCC(C)C(C)CC | 128.171 | 35.143 | 1.1906 | 2 | 0 | |
56,360 | 1.99315 | 1.46652 | 1.24744 | 1.33 | 83.09 | -0.2453 | 0.0231 | 0.2683 | 1,139.2777 | 0.144556 | -364.709143 | -364.699456 | -364.698512 | -364.743246 | 36.39 | CC(C#C)(C#C)C1CN1 | C#CC(C)(C#C)C1CN1 | false | CCC(C)(CC)C1CC1 | C1CN1 | 119.167 | 37.5637 | 0.2309 | 1 | 1 |
89,587 | 3.82425 | 0.98466 | 0.94701 | 1.5854 | 84.64 | -0.2536 | 0.0729 | 0.3266 | 1,359.3518 | 0.207243 | -388.297156 | -388.288233 | -388.287289 | -388.331875 | 34.718 | OC1CC2(C1)CCCC2 | OC1CC2(CCCC2)C1 | false | CC1CC2(CCCC2)C1 | C1CCC2(C1)CCC2 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
99,513 | 2.50475 | 1.06458 | 0.79016 | 2.7184 | 71.14 | -0.2671 | -0.0387 | 0.2284 | 1,398.5798 | 0.132077 | -458.93128 | -458.921172 | -458.920228 | -458.96753 | 35.764 | OCC(C#C)C(=O)CO | C#CC(CO)C(=O)CO | false | CCC(C)C(CC)CC | 128.127 | 31.5016 | -1.2105 | 3 | 2 | |
103,466 | 2.2696 | 1.48499 | 1.1172 | 1.3138 | 85.66 | -0.2259 | 0.074 | 0.2998 | 1,220.1548 | 0.204656 | -388.266014 | -388.256295 | -388.255351 | -388.299804 | 37.957 | CCC1(C)C2CCC12O | CCC1(C)C2CCC21O | false | CCC1(C)C2CCC21C | C1CC2CC12 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
25,085 | 3.14889 | 1.6303 | 1.10488 | 4.1506 | 74.51 | -0.1835 | 0.043 | 0.2264 | 1,058.0227 | 0.139797 | -418.080186 | -418.072813 | -418.071868 | -418.112037 | 28.458 | O=C1NC=C2CCCN12 | O=c1[nH]cc2n1CCC2 | false | CC1CCC2CCCC12 | O=c1[nH]cc2n1CCC2 | 124.143 | 33.3737 | 0.1226 | 2 | 1 |
77,782 | 2.61155 | 1.45226 | 1.09993 | 4.133 | 74.16 | -0.2613 | -0.017 | 0.2443 | 1,101.1922 | 0.110327 | -420.591295 | -420.58307 | -420.582126 | -420.624069 | 30.837 | CC1C2C(=O)OC12C#C | C#CC12OC(=O)C1C2C | false | CCC12CC(C)C1C2C | O=C1OC2CC12 | 122.123 | 30.31 | 0.1811 | 2 | 0 |
17,978 | 3.96831 | 1.66045 | 1.42651 | 0.7548 | 76.97 | -0.2521 | 0.0483 | 0.3005 | 929.6566 | 0.154271 | -310.608893 | -310.601532 | -310.600588 | -310.640634 | 28.795 | C#CC1CC2CCC12 | C#CC1CC2CCC12 | true | CCC1CC2CCC12 | C1CC2CCC12 | 106.168 | 33.154 | 1.6657 | 0 | 0 |
66,311 | 4.72898 | 0.63321 | 0.60848 | 2.7699 | 78.69 | -0.2606 | 0.0233 | 0.2838 | 1,853.2238 | 0.16843 | -440.262585 | -440.252336 | -440.251392 | -440.299796 | 35.457 | CC1(CCOC=N)CO1 | CC1(CCOC=N)CO1 | true | CCCCCC1(C)CC1 | C1CO1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
111,788 | 2.44565 | 1.37462 | 1.10916 | 0.7572 | 77.87 | -0.2299 | 0.0674 | 0.2973 | 1,203.1694 | 0.183371 | -424.199051 | -424.190506 | -424.189561 | -424.232152 | 33.396 | CCC1C2COC1C2O | CCC1C2COC1C2O | true | CCC1C2CCC1C2C | C1OC2CC1C2 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
49,969 | 2.13178 | 1.31671 | 0.9704 | 1.5858 | 66.04 | -0.2714 | -0.0817 | 0.1897 | 1,188.6421 | 0.097554 | -473.81491 | -473.806115 | -473.805171 | -473.849174 | 30.093 | O=CC1NC1(C=O)C=O | O=CC1NC1(C=O)C=O | true | CCC1CC1(CC)CC | C1CN1 | 127.099 | 27.8467 | -1.7063 | 4 | 1 |
132,165 | 3.33021 | 1.33673 | 0.95471 | 1.3098 | 70.11 | -0.2056 | -0.02 | 0.1855 | 1,115.662 | 0.102009 | -477.996356 | -477.98899 | -477.988046 | -478.028046 | 28.843 | NC1=COC(F)=CC1=N | N=c1cc(F)occ1N | false | CC1CCC(C)C(C)C1 | N=c1ccocc1 | 128.106 | 28.9331 | 0.48037 | 3 | 2 |
116,606 | 2.99645 | 0.97307 | 0.89876 | 0.9647 | 79.22 | -0.2513 | 0.0219 | 0.2732 | 1,433.9412 | 0.168425 | -440.283979 | -440.273716 | -440.272771 | -440.32016 | 36.399 | CCN=C1OCC1(C)O | CCN=C1OCC1(C)O | true | CCCC1CCC1(C)C | N=C1CCO1 | 129.159 | 34.5518 | 0.186 | 3 | 1 |
4,437 | 3.56082 | 1.86233 | 1.24038 | 4.1842 | 60.71 | -0.2073 | 0.032 | 0.2393 | 922.6962 | 0.107663 | -415.919852 | -415.912126 | -415.911182 | -415.951648 | 28.18 | CC1=C(N)OC(=O)N1 | Cc1[nH]c(=O)oc1N | false | CC1CC(C)C(C)C1 | O=c1[nH]cco1 | 114.104 | 28.4781 | -0.14148 | 3 | 2 |
7,648 | 5.00563 | 1.19143 | 1.14028 | 3.2556 | 72.31 | -0.2401 | 0.0336 | 0.2737 | 1,124.3533 | 0.165152 | -365.095781 | -365.086716 | -365.085772 | -365.131459 | 32.299 | CC1CC(C1)C(N)=O | CC1CC(C(N)=O)C1 | false | CC1CC(C(C)C)C1 | C1CCC1 | 113.16 | 31.0824 | 0.5178 | 1 | 1 |
78,359 | 2.62015 | 1.36502 | 1.08254 | 2.0744 | 83.5 | -0.2189 | 0.0747 | 0.2936 | 1,218.3369 | 0.182306 | -383.201923 | -383.193025 | -383.192081 | -383.235015 | 34.462 | CC1C2N1C(C)C21CN1 | CC1C2N1C(C)C21CN1 | true | CC1C2C(C)C3(CC3)C12 | C1C2N1CC21CN1 | 124.187 | 35.2847 | -0.1968 | 2 | 1 |
18,863 | 3.49146 | 2.53462 | 2.12767 | 1.678 | 63.85 | -0.2141 | 0.0025 | 0.2166 | 696.6242 | 0.120876 | -362.611268 | -362.605257 | -362.604313 | -362.64104 | 24.354 | OC1C2C3C=CC1N23 | OC1C2C=CC3C1N23 | false | CC1C2CCC3C1C23 | C1=CC2C3CC1N23 | 109.128 | 28.3498 | -0.6479 | 2 | 1 |
67,578 | 3.02763 | 2.01506 | 1.50605 | 2.4653 | 66.57 | -0.2409 | 0.0715 | 0.3124 | 864.9666 | 0.125773 | -437.779634 | -437.773394 | -437.77245 | -437.809817 | 26.787 | OC12C3NC3C3C1OC23 | OC12C3NC3C3C1OC32 | false | CC12C3CC3C3C1CC32 | N1C2C1C1C3OC1C23 | 125.127 | 27.8125 | -1.5313 | 3 | 2 |
30,680 | 3.78203 | 0.94969 | 0.81439 | 1.3894 | 76.98 | -0.2206 | 0.0219 | 0.2425 | 1,402.9051 | 0.159189 | -423.049558 | -423.040497 | -423.039553 | -423.083986 | 33.327 | CC(CO)C1=COC=C1 | CC(CO)c1ccoc1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 126.155 | 34.2088 | 1.3754 | 2 | 1 |
105,773 | 2.35643 | 1.38414 | 1.1168 | 2.3969 | 76.9 | -0.2561 | 0.0414 | 0.2975 | 1,163.2858 | 0.158907 | -422.99048 | -422.981437 | -422.980493 | -423.024369 | 34.016 | OCC1(CCOC1)C#C | C#CC1(CO)CCOC1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 126.155 | 33.7878 | 0.0186 | 2 | 1 |
81,882 | 3.11096 | 1.33582 | 1.02774 | 2.1997 | 64.56 | -0.2464 | -0.0616 | 0.1849 | 1,093.9641 | 0.099519 | -473.789123 | -473.781094 | -473.78015 | -473.822076 | 29.014 | OC1C2NC2(C=O)C1=O | O=CC12NC1C(O)C2=O | false | CCC12CC1C(C)C2C | O=C1CC2NC12 | 127.099 | 26.7325 | -2.1605 | 4 | 2 |
84,730 | 2.27125 | 1.5769 | 1.24051 | 0.6226 | 94.61 | -0.2038 | -0.0296 | 0.1742 | 1,143.4318 | 0.18372 | -349.984534 | -349.975845 | -349.974901 | -350.017263 | 34.169 | CC1C=CC=CC=C1C | CC1=CC=CC=CC1C | false | CC1CCCCCC1C | C1=CC=CCC=C1 | 120.195 | 41.201 | 2.6948 | 0 | 0 |
9,667 | 3.15394 | 1.44229 | 1.32726 | 2.5769 | 70.42 | -0.2412 | -0.0193 | 0.2219 | 1,025.9922 | 0.150897 | -384.931612 | -384.922579 | -384.921635 | -384.965118 | 32.111 | COC1CC1(C)C=O | COC1CC1(C)C=O | true | CCC1CC1(C)CC | C1CC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
80,446 | 2.42685 | 1.41717 | 1.19603 | 1.7873 | 84.77 | -0.2174 | 0.0154 | 0.2328 | 1,177.8799 | 0.181723 | -387.097505 | -387.088371 | -387.087427 | -387.130611 | 35.592 | CC1=CC2(C)C(O)C2C1 | CC1=CC2(C)C(O)C2C1 | true | CC1CC2C(C)C2(C)C1 | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
91,380 | 2.78227 | 1.32749 | 1.09074 | 1.2577 | 85.42 | -0.2418 | 0.0788 | 0.3206 | 1,241.3316 | 0.206723 | -388.300861 | -388.291978 | -388.291034 | -388.334597 | 34.561 | CC1CC2CC(C)OC12 | CC1CC2CC(C)C2O1 | false | CC1CC2CC(C)C2C1 | C1CC2CCC2O1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
122,431 | 5.22269 | 0.58164 | 0.55568 | 2.6446 | 80.24 | -0.2201 | 0.0773 | 0.2974 | 1,997.5014 | 0.193143 | -441.444265 | -441.434079 | -441.433135 | -441.480363 | 36.721 | OCCCN1CC(O)C1 | OCCCN1CC(O)C1 | true | CCCCC1CC(C)C1 | C1CNC1 | 131.175 | 34.1496 | -0.9547 | 3 | 2 |
7,063 | 6.44641 | 0.92076 | 0.8591 | 4.0784 | 66.23 | -0.2717 | 0.0005 | 0.2722 | 1,258.141 | 0.118904 | -358.86718 | -358.858535 | -358.857591 | -358.900917 | 30.024 | NC(CC#N)CC#N | N#CCC(N)CC#N | false | CCCC(C)CCC | 109.132 | 28.4354 | 0.14106 | 3 | 1 | |
52,423 | 5.50675 | 0.51431 | 0.49011 | 5.0603 | 74.38 | -0.275 | 0.0084 | 0.2835 | 2,152.8075 | 0.157256 | -460.159896 | -460.150124 | -460.149179 | -460.196872 | 33.226 | O=COCCCC1CO1 | O=COCCCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
94,226 | 2.47485 | 1.31702 | 1.12374 | 3.8634 | 83.04 | -0.219 | 0.0301 | 0.2491 | 1,197.3292 | 0.181396 | -383.268722 | -383.25903 | -383.258085 | -383.302857 | 36.122 | CN1CCC1(C)CC#N | CN1CCC1(C)CC#N | true | CCCC1(C)CCC1C | C1CNC1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
11,125 | 6.5583 | 0.97078 | 0.90629 | 4.4213 | 74.51 | -0.2381 | 0.0284 | 0.2664 | 1,301.3676 | 0.165248 | -365.079259 | -365.070452 | -365.069508 | -365.114166 | 30.588 | CCC1CN(C1)C=O | CCC1CN(C=O)C1 | false | CCC1CC(CC)C1 | C1CNC1 | 113.16 | 31.418 | 0.4846 | 1 | 0 |
111,153 | 4.15357 | 1.03133 | 0.95546 | 3.174 | 76.35 | -0.2443 | 0.0737 | 0.3181 | 1,298.0932 | 0.157719 | -422.923678 | -422.915405 | -422.914461 | -422.956618 | 31.796 | CCC1C2OC1C21CO1 | CCC1C2OC1C21CO1 | true | CCC1C2CC1C21CC1 | C1C2OC1C21CO1 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
75,746 | 2.91783 | 1.58894 | 1.12832 | 4.3656 | 80.95 | -0.2238 | -0.0261 | 0.1977 | 1,081.344 | 0.148169 | -401.982921 | -401.974713 | -401.973769 | -402.015623 | 31.32 | CN1C(=O)C=CC11CC1 | CN1C(=O)C=CC12CC2 | false | CC1CCC2(CC2)C1C | O=C1C=CC2(CC2)N1 | 123.155 | 33.875 | 0.5472 | 1 | 0 |
23,376 | 2.673 | 1.03429 | 0.91598 | 0.7634 | 83 | -0.2364 | 0.0143 | 0.2507 | 1,388.8552 | 0.179913 | -420.34094 | -420.330634 | -420.329689 | -420.376523 | 37.575 | CC(N1CC1)C(C)=NO | CC(=NO)C(C)N1CC1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 128.175 | 35.9305 | 0.5406 | 3 | 1 |
90,145 | 3.50038 | 1.49863 | 1.32386 | 2.6911 | 75.77 | -0.2194 | -0.0004 | 0.219 | 999.146 | 0.149706 | -401.89748 | -401.890333 | -401.889389 | -401.92867 | 29.539 | OC1CC23NC12CC=C3 | OC1CC23C=CCC12N3 | false | CC1CC23CCCC12C3 | C1=CC23CCC2(C1)N3 | 123.155 | 32.9785 | -0.2083 | 2 | 2 |
26,458 | 3.83572 | 1.04189 | 0.93915 | 2.2973 | 67.6 | -0.2306 | -0.0407 | 0.19 | 1,220.6682 | 0.112125 | -457.790214 | -457.7823 | -457.781356 | -457.823612 | 28.864 | OC(C=O)C1=COC=C1 | O=CC(O)c1ccoc1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 126.111 | 29.7318 | 0.5119 | 3 | 1 |
120,852 | 2.89729 | 0.70058 | 0.60724 | 1.9642 | 83.94 | -0.2415 | 0.0822 | 0.3237 | 1,915.0717 | 0.203452 | -425.399642 | -425.388748 | -425.387804 | -425.436834 | 38.615 | CCOC1CC1CCO | CCOC1CC1CCO | true | CCCC1CC1CCC | C1CC1 | 130.187 | 35.2238 | 0.7938 | 2 | 1 |
62,866 | 2.81165 | 1.86088 | 1.462 | 3.3382 | 77.66 | -0.2333 | 0.0729 | 0.3061 | 963.3754 | 0.173086 | -403.095296 | -403.088072 | -403.087128 | -403.126382 | 30.93 | CC1(O)C2CC1C1NC21 | CC1(O)C2CC1C1NC12 | false | CC1(C)C2CC1C1CC12 | C1C2CC1C1NC21 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
19,803 | 4.45363 | 2.13516 | 1.92023 | 3.6187 | 57.82 | -0.2645 | 0.0168 | 0.2813 | 705.6279 | 0.096144 | -398.531715 | -398.525995 | -398.525051 | -398.561478 | 22.542 | N=C1OC2C3OC3C12 | N=C1OC2C3OC3C12 | true | CC1CC2C3CC3C12 | N=C1OC2C3OC3C12 | 111.1 | 24.7507 | -0.24033 | 3 | 1 |
33,151 | 4.60047 | 0.78584 | 0.71456 | 1.834 | 83.01 | -0.1825 | 0.0481 | 0.2306 | 1,626.4149 | 0.170877 | -403.182319 | -403.172779 | -403.171835 | -403.217496 | 35.027 | CCCN1C=CC(O)=C1 | CCCn1ccc(O)c1 | false | CCCC1CCC(C)C1 | c1cc[nH]c1 | 125.171 | 36.3878 | 1.6037 | 2 | 1 |
58,591 | 2.4424 | 1.44218 | 1.26934 | 2.5154 | 73.72 | -0.2456 | 0.0766 | 0.3222 | 1,125.8959 | 0.18103 | -461.372749 | -461.363168 | -461.362224 | -461.406901 | 36.124 | CC(O)C1(C)OCCO1 | CC(O)C1(C)OCCO1 | true | CC(C)C1(C)CCCC1 | C1COCO1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
119,480 | 4.77833 | 0.76569 | 0.73111 | 1.7528 | 79.23 | -0.2466 | 0.0751 | 0.3216 | 1,584.0326 | 0.181645 | -424.188485 | -424.17892 | -424.177976 | -424.223215 | 35.702 | OCCC12CC1C(O)C2 | OCCC12CC(O)C1C2 | false | CCCC12CC(C)C1C2 | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
26,028 | 3.18258 | 1.13534 | 1.05003 | 0.8043 | 80.64 | -0.2197 | 0.0144 | 0.234 | 1,214.2903 | 0.135195 | -384.686225 | -384.677647 | -384.676702 | -384.719963 | 31.972 | CC(C#C)C1=CC=CO1 | C#CC(C)c1ccco1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 120.151 | 35.956 | 2.0163 | 1 | 0 |
115,091 | 2.88337 | 1.31004 | 0.9653 | 3.3478 | 76.6 | -0.2454 | -0.0269 | 0.2185 | 1,219.7366 | 0.160016 | -423.059897 | -423.051447 | -423.050503 | -423.09324 | 32.117 | OCC1CC=CCC1=O | O=C1CC=CCC1CO | false | CCC1CCCCC1C | O=C1CC=CCC1 | 126.155 | 33.9568 | 0.514 | 2 | 1 |
125,973 | 3.63744 | 1.21004 | 1.10212 | 2.1212 | 78.73 | -0.2041 | 0.0291 | 0.2332 | 1,155.1527 | 0.14951 | -398.122864 | -398.114788 | -398.113844 | -398.155874 | 30.664 | CC1CN1C1=NNC=C1 | CC1CN1c1cc[nH]n1 | false | CC1CC1C1CCCC1 | c1cc(N2CC2)n[nH]1 | 123.159 | 35.3957 | 0.6182 | 2 | 1 |
90,553 | 4.23286 | 1.08987 | 0.98151 | 4.8197 | 69.51 | -0.2416 | -0.0282 | 0.2133 | 1,196.4435 | 0.134361 | -458.919362 | -458.911043 | -458.910098 | -458.953021 | 30.307 | OC1CC2C(OC12)C=O | O=CC1OC2C(O)CC12 | false | CCC1CC2C(C)CC12 | C1CC2OCC12 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
51,527 | 5.4385 | 0.69495 | 0.66702 | 3.0543 | 75.15 | -0.2519 | -0.0385 | 0.2134 | 1,619.1986 | 0.134891 | -417.997259 | -417.988355 | -417.987411 | -418.032238 | 31.075 | O=CCN1CC(C1)C#N | N#CC1CN(CC=O)C1 | false | CCCC1CC(CC)C1 | C1CNC1 | 124.143 | 31.607 | -0.35932 | 3 | 0 |
72,628 | 2.57515 | 1.48334 | 1.20579 | 1.422 | 76.33 | -0.225 | 0.0295 | 0.2545 | 1,077.7432 | 0.132564 | -421.748929 | -421.739908 | -421.738963 | -421.782131 | 34.134 | CC12OCC1(O)C2C#C | C#CC1C2(O)COC12C | false | CCC1C2(C)CCC12C | C1OC2CC12 | 124.139 | 31.6298 | -0.2306 | 2 | 1 |
124,817 | 4.50742 | 0.94751 | 0.81357 | 6.3444 | 74.12 | -0.243 | 0.0118 | 0.2548 | 1,389.084 | 0.148658 | -435.273541 | -435.264911 | -435.263967 | -435.307249 | 31.865 | CC(O)CC1=CN=NN1 | CC(O)Cc1cnn[nH]1 | false | CC(C)CC1CCCC1 | c1c[nH]nn1 | 127.147 | 31.7675 | -0.272 | 3 | 2 |
96,413 | 2.01901 | 1.61664 | 1.18611 | 3.4229 | 77.79 | -0.2747 | 0.0293 | 0.3039 | 1,132.941 | 0.173206 | -403.190308 | -403.181792 | -403.180848 | -403.223192 | 33.05 | OC1CCCCC1C#N | N#CC1CCCCC1O | false | CCC1CCCCC1C | C1CCCCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
132,619 | 3.15054 | 1.39121 | 0.96613 | 2.2674 | 69.46 | -0.2003 | -0.0178 | 0.1825 | 1,112.849 | 0.102169 | -478.043626 | -478.036181 | -478.035237 | -478.075307 | 29.046 | NC1=CC=C(O)N=C1F | Nc1ccc(O)nc1F | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
38,455 | 3.41134 | 1.28829 | 1.209 | 1.8244 | 80.92 | -0.2484 | 0.0779 | 0.3263 | 1,129.4936 | 0.184143 | -387.067305 | -387.059424 | -387.05848 | -387.100303 | 31.162 | C1C2OC2C11CCCC1 | C1CCC2(C1)CC1OC12 | false | C1CCC2(C1)CC1CC12 | C1CCC2(C1)CC1OC12 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
119,865 | 3.4708 | 0.9929 | 0.78341 | 2.2134 | 77.9 | -0.2428 | -0.0223 | 0.2205 | 1,439.213 | 0.147501 | -439.098451 | -439.089593 | -439.088649 | -439.132818 | 31.583 | COCC1=CCOC1=N | COCC1=CCOC1=N | true | CCCC1CCCC1C | N=C1C=CCO1 | 127.143 | 33.6377 | 0.56667 | 3 | 1 |
130,003 | 5.47052 | 1.29359 | 1.0489 | 5.1397 | 70.37 | -0.1943 | 0.0282 | 0.2225 | 1,053.1274 | 0.10551 | -429.068987 | -429.061933 | -429.060989 | -429.1001 | 27.339 | NC1=NC2=C(NN=C2)N1 | Nc1nc2cn[nH]c2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2cn[nH]c2[nH]1 | 123.119 | 32.6518 | -0.1318 | 3 | 3 |
96,567 | 2.35239 | 1.41657 | 1.03004 | 0.8969 | 88.17 | -0.233 | 0.0195 | 0.2525 | 1,265.2238 | 0.207358 | -388.29601 | -388.287113 | -388.286169 | -388.329073 | 35.158 | CC1CCOCCC=C1 | CC1C=CCCOCC1 | false | CC1CCCCCCC1 | C1=CCCOCCC1 | 126.199 | 38.357 | 1.9891 | 1 | 0 |
24,384 | 3.8185 | 1.67467 | 1.17446 | 3.2317 | 68.36 | -0.2034 | -0.0061 | 0.1973 | 955.3202 | 0.104867 | -432.900082 | -432.893602 | -432.892657 | -432.931092 | 25.008 | C1N=CNC2=C1N=CO2 | C1=NCc2ncoc2N1 | false | C1CCC2CCCC2C1 | C1=NCc2ncoc2N1 | 123.115 | 32.3217 | 0.6284 | 4 | 1 |
21,448 | 5.83093 | 1.43606 | 1.15228 | 4.6696 | 67.38 | -0.1994 | 0.019 | 0.2185 | 967.1903 | 0.110525 | -374.916726 | -374.909735 | -374.908791 | -374.94825 | 25.81 | N=CNC1=CNN=C1 | N=CNc1cn[nH]c1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 110.12 | 30.9941 | 0.42867 | 2 | 3 |
106,528 | 3.04919 | 1.35986 | 1.20635 | 2.2958 | 77.08 | -0.2397 | 0.0771 | 0.3168 | 1,123.2033 | 0.184813 | -424.222644 | -424.214585 | -424.21364 | -424.255046 | 32.349 | OCC12CC(CCC1)O2 | OCC12CCCC(C1)O2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C1)O2 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
86,471 | 2.50631 | 1.39244 | 1.04405 | 3.0971 | 79.41 | -0.2547 | -0.0049 | 0.2498 | 1,174.5524 | 0.134526 | -380.823283 | -380.814215 | -380.813271 | -380.856937 | 33.778 | CC1CC(N1)(C#C)C#N | C#CC1(C#N)CC(C)N1 | false | CCC1(CC)CC(C)C1 | C1CNC1 | 120.155 | 34.3917 | 0.26378 | 2 | 1 |
73,604 | 2.40588 | 1.66711 | 1.34393 | 4.4664 | 69.37 | -0.2516 | 0.0227 | 0.2743 | 1,002.1078 | 0.123883 | -437.876988 | -437.868815 | -437.867871 | -437.909883 | 29.828 | CC12OCOC1C2C#N | CC12OCOC1C2C#N | true | CCC1C2CCCC12C | C1OC2CC2O1 | 125.127 | 28.333 | 0.27138 | 3 | 0 |
13,329 | 5.99853 | 1.26863 | 1.15992 | 3.3451 | 60.36 | -0.2714 | 0.0063 | 0.2777 | 1,003.0871 | 0.108115 | -415.867947 | -415.860812 | -415.859868 | -415.900357 | 24.82 | N=COC1CN=CO1 | N=COC1CN=CO1 | true | CCCC1CCCC1 | C1=NCCO1 | 114.104 | 28.1007 | -0.00533 | 4 | 1 |
116,651 | 2.61977 | 0.92336 | 0.8184 | 1.9524 | 76.84 | -0.2294 | 0.0191 | 0.2485 | 1,499.9725 | 0.156664 | -456.370482 | -456.359488 | -456.358544 | -456.408224 | 37.179 | COC=NC(C)C(N)=O | COC=NC(C)C(N)=O | true | CCCCC(C)C(C)C | 130.147 | 34.1574 | -0.4651 | 3 | 1 | |
104,335 | 2.96846 | 1.27796 | 1.13527 | 2.2372 | 79.16 | -0.2473 | 0.0204 | 0.2677 | 1,172.221 | 0.18255 | -424.233732 | -424.224768 | -424.223824 | -424.266857 | 34.987 | CC1(CO)CC=CCO1 | CC1(CO)CC=CCO1 | true | CCC1(C)CCCCC1 | C1=CCOCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
64,439 | 2.15996 | 1.68689 | 1.23234 | 2.8905 | 82.92 | -0.2542 | 0.0233 | 0.2774 | 1,134.3392 | 0.195099 | -404.379682 | -404.370558 | -404.369614 | -404.41309 | 35.542 | CC1(C)CCCOC1=N | CC1(C)CCCOC1=N | true | CC1CCCCC1(C)C | N=C1CCCCO1 | 127.187 | 36.6937 | 1.80027 | 2 | 1 |
42,502 | 6.6102 | 0.65162 | 0.62295 | 5.8313 | 75.08 | -0.2771 | -0.0432 | 0.2339 | 1,686.6143 | 0.111002 | -416.814322 | -416.804741 | -416.803797 | -416.849946 | 32.908 | O=C(NCCC#N)C#C | C#CC(=O)NCCC#N | false | CCCCCC(C)CC | 122.127 | 32.0727 | -0.35052 | 2 | 1 | |
130,979 | 4.18081 | 0.96157 | 0.80951 | 2.3805 | 71.71 | -0.2046 | -0.0273 | 0.1773 | 1,342.4387 | 0.125246 | -434.082847 | -434.074471 | -434.073527 | -434.117113 | 30.075 | O=CCNC1=NNC=C1 | O=CCNc1cc[nH]n1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 125.131 | 33.1414 | 0.0205 | 3 | 2 |
30,601 | 4.50643 | 1.06228 | 0.86434 | 3.945 | 71.16 | -0.2568 | -0.0397 | 0.2171 | 1,274.6051 | 0.113832 | -454.007439 | -453.999161 | -453.998216 | -454.041304 | 28.765 | CNC(=O)C1=CN=CO1 | CNC(=O)c1cnco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 126.115 | 29.8932 | 0.0342 | 3 | 1 |
65,934 | 2.20415 | 1.47382 | 1.3943 | 2.0661 | 81.22 | -0.2511 | 0.0494 | 0.3005 | 1,088.4991 | 0.156753 | -385.825733 | -385.816678 | -385.815734 | -385.859186 | 34.732 | CC1(CCC11CO1)C#C | C#CC1(C)CCC12CO2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CO2 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
129,504 | 3.00838 | 1.64906 | 1.06518 | 5.7454 | 57.31 | -0.2671 | -0.0268 | 0.2403 | 1,004.616 | 0.077944 | -506.010745 | -506.002991 | -506.002047 | -506.043901 | 27.137 | NC(=O)N1N=COC1=O | NC(=O)n1ncoc1=O | false | CC(C)C1CCCC1C | O=c1[nH]nco1 | 129.075 | 25.7444 | -1.2369 | 5 | 1 |
129,173 | 5.40883 | 1.35298 | 1.08226 | 0.9071 | 64.6 | -0.2148 | -0.0175 | 0.1974 | 995.2424 | 0.079257 | -468.781302 | -468.774698 | -468.773753 | -468.812466 | 24.937 | N=C1NC2=C(O1)C=NO2 | N=c1[nH]c2oncc2o1 | false | CC1CC2CCCC2C1 | N=c1[nH]c2oncc2o1 | 125.087 | 26.4804 | 0.22837 | 4 | 2 |
39,694 | 3.66052 | 1.65363 | 1.52642 | 0.1121 | 81.6 | -0.2175 | 0.0904 | 0.3079 | 939.8189 | 0.161548 | -348.691144 | -348.684731 | -348.683787 | -348.721528 | 28.055 | C1CC11C2C3C2C2C3C12 | C1CC12C1C3C1C1C3C12 | false | C1CC12C1C3C1C1C3C12 | C1CC12C1C3C1C1C3C12 | 118.179 | 32.607 | 1.5182 | 0 | 0 |
45,535 | 4.43483 | 1.27829 | 1.05096 | 2.0307 | 74.22 | -0.2507 | -0.0395 | 0.2112 | 1,094.1543 | 0.126807 | -437.898147 | -437.891206 | -437.890262 | -437.929678 | 26.865 | N=C1OC2COCC2=C1 | N=C1C=C2COCC2O1 | false | CC1CC2CCCC2C1 | N=C1C=C2COCC2O1 | 125.127 | 31.5017 | 0.31907 | 3 | 1 |
34,136 | 2.95644 | 1.72925 | 1.38277 | 2.3851 | 73.65 | -0.2448 | -0.0364 | 0.2084 | 930.3401 | 0.11467 | -379.59896 | -379.592448 | -379.591504 | -379.629824 | 26.155 | N#CC12CN3C1C=CC23 | N#CC12CN3C1C=CC32 | false | CCC12CC3C1CCC32 | C1=CC2C3CN2C13 | 118.139 | 31.468 | 0.13258 | 2 | 0 |
86,824 | 4.16623 | 0.82558 | 0.76824 | 2.5427 | 72.83 | -0.2337 | 0.032 | 0.2657 | 1,484.5127 | 0.158738 | -456.344614 | -456.335158 | -456.334214 | -456.379735 | 34.576 | NC(=O)CN1CC(O)C1 | NC(=O)CN1CC(O)C1 | true | CC(C)CC1CC(C)C1 | C1CNC1 | 130.147 | 31.6412 | -1.8518 | 3 | 2 |
54,471 | 3.6088 | 1.36385 | 1.13639 | 4.1437 | 68.88 | -0.2397 | -0.0006 | 0.2392 | 1,064.5941 | 0.12362 | -437.833883 | -437.8261 | -437.825155 | -437.866434 | 30.254 | NC(=O)C12OC1C1CC21 | NC(=O)C12OC1C1CC12 | false | CC(C)C12CC1C1CC12 | C1C2C1C1OC21 | 125.127 | 28.3954 | -0.741 | 2 | 1 |
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