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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
110,732 | 2.43127 | 1.31419 | 1.11278 | 2.8785 | 72.88 | -0.2409 | 0.0097 | 0.2506 | 1,170.8807 | 0.146726 | -439.073989 | -439.064876 | -439.063932 | -439.108258 | 33.23 | CC12C(CO)C1NC2=O | CC12C(=O)NC1C2CO | false | CCC1C2CC(C)C12C | O=C1NC2CC12 | 127.143 | 30.6135 | -0.8868 | 2 | 2 |
4,692 | 6.50753 | 1.35605 | 1.12543 | 4.1292 | 73.71 | -0.1961 | -0.007 | 0.1891 | 987.9533 | 0.096723 | -357.644745 | -357.637452 | -357.636508 | -357.676019 | 27.297 | NC1=CN=C(N1)C#C | C#Cc1ncc(N)[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 107.116 | 30.9351 | -0.0268 | 2 | 2 |
95,260 | 2.66927 | 1.76739 | 1.40222 | 1.3328 | 81.37 | -0.2327 | 0.0862 | 0.3189 | 1,020.1986 | 0.185139 | -387.07075 | -387.063297 | -387.062353 | -387.102247 | 30.816 | CC1OCC2CC3C2C13 | CC1OCC2CC3C2C13 | true | CC1CCC2CC3C1C23 | C1OCC2C3CC1C23 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
14,514 | 3.40252 | 1.79855 | 1.47046 | 1.9236 | 74.43 | -0.2338 | 0.0852 | 0.319 | 947.149 | 0.17622 | -348.936017 | -348.927952 | -348.927007 | -348.968314 | 31.329 | CCC1(C)C2CC1O2 | CCC1(C)C2CC1O2 | true | CCC1(C)C2CC1C2 | C1C2CC1O2 | 112.172 | 31.676 | 1.5738 | 1 | 0 |
76,970 | 2.85022 | 1.10228 | 0.93414 | 2.2614 | 74.74 | -0.2536 | 0.0032 | 0.2568 | 1,285.7621 | 0.145805 | -439.052055 | -439.042936 | -439.041992 | -439.086638 | 32.344 | CC1C(C2CO2)N1C=O | CC1C(C2CO2)N1C=O | true | CCC1C(C)C1C1CC1 | C1NC1C1CO1 | 127.143 | 30.893 | -0.3857 | 2 | 0 |
81,896 | 3.29095 | 1.22232 | 1.05035 | 3.8355 | 69.87 | -0.2467 | -0.0299 | 0.2169 | 1,140.4241 | 0.134481 | -458.938598 | -458.929903 | -458.928959 | -458.972107 | 32.169 | OC1C2CC2(C=O)C1O | O=CC12CC1C(O)C2O | false | CCC12CC1C(C)C2C | C1CC2CC12 | 128.127 | 28.6176 | -1.073 | 3 | 2 |
132,886 | 3.08667 | 1.44473 | 0.98411 | 1.9814 | 68.05 | -0.1945 | -0.0559 | 0.1386 | 1,078.0476 | 0.090165 | -494.065496 | -494.058191 | -494.057247 | -494.097241 | 28.102 | OC1=CNC(=N)C(F)=N1 | N=c1[nH]cc(O)nc1F | false | CC1CCC(C)C(C)C1 | N=c1cncc[nH]1 | 129.094 | 26.0652 | -0.26613 | 3 | 3 |
20,758 | 3.37552 | 1.95858 | 1.2616 | 3.8229 | 68.55 | -0.2076 | 0.0075 | 0.2151 | 951.466 | 0.129882 | -379.928286 | -379.919805 | -379.918861 | -379.961163 | 30.137 | CC1=NOC(C)=C1N | Cc1noc(C)c1N | false | CC1CCC(C)C1C | c1cnoc1 | 112.132 | 30.3894 | 0.87364 | 3 | 1 |
35,043 | 2.39117 | 1.68872 | 1.5556 | 2.248 | 78.35 | -0.2331 | -0.0059 | 0.2272 | 963.84 | 0.137 | -380.812513 | -380.804745 | -380.803801 | -380.844697 | 30 | C#CC1C2CCN=CN12 | C#CC1C2CCN=CN12 | true | CCC1C2CCCCC12 | C1=NCCC2CN12 | 120.155 | 36.224 | 0.1044 | 2 | 0 |
95,990 | 2.85752 | 1.26311 | 1.05168 | 4.7354 | 75.19 | -0.2475 | 0.018 | 0.2655 | 1,202.773 | 0.172518 | -440.341051 | -440.331906 | -440.330962 | -440.375964 | 33.946 | NC(=O)C1CCCC1O | NC(=O)C1CCCC1O | true | CC(C)C1CCCC1C | C1CCCC1 | 129.159 | 32.5422 | -0.3673 | 2 | 2 |
91,219 | 2.06593 | 1.69079 | 1.58213 | 3.0894 | 76.59 | -0.2105 | 0.022 | 0.2326 | 1,018.3003 | 0.158906 | -419.20366 | -419.194853 | -419.193909 | -419.236777 | 33.03 | CN1CC2NC(=O)C12C | CN1CC2NC(=O)C21C | false | CC1CC2CC(C)C12C | O=C1NC2CNC12 | 126.159 | 32.9657 | -0.8111 | 2 | 1 |
100,081 | 3.44239 | 0.93004 | 0.8829 | 7.0646 | 71.26 | -0.2499 | 0.0262 | 0.2761 | 1,381.2388 | 0.169917 | -477.462565 | -477.452597 | -477.451653 | -477.497352 | 37.267 | CC(O)(C[NH3+])CC([O-])=O | CC(O)(C[NH3+])CC(=O)[O-] | false | CCC(C)(C)CC(C)C | 133.147 | 28.0029 | -2.8807 | 3 | 2 | |
22,757 | 2.61606 | 1.17793 | 1.02423 | 3.4818 | 69.92 | -0.2673 | -0.0251 | 0.2422 | 1,181.7944 | 0.111321 | -453.896183 | -453.887444 | -453.8865 | -453.930101 | 31.591 | ON=C1CC(C#N)C1O | N#CC1CC(=NO)C1O | false | CCC1CC(CC)C1C | N=C1CCC1 | 126.115 | 28.9483 | -0.27902 | 4 | 2 |
41,787 | 2.39945 | 1.94119 | 1.44917 | 0.5652 | 88.76 | -0.2077 | -0.0214 | 0.1863 | 1,002.3552 | 0.187488 | -349.982853 | -349.975682 | -349.974738 | -350.01423 | 29.92 | C1CC2CC1C=CC=C2 | C1=CC2CCC(C=C1)C2 | false | C1CCC2CCC(C1)C2 | C1=CC2CCC(C=C1)C2 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
120,797 | 4.7464 | 0.63498 | 0.59953 | 1.0302 | 86.63 | -0.2528 | 0.0543 | 0.307 | 1,888.4232 | 0.179777 | -387.027881 | -387.017443 | -387.016499 | -387.064477 | 37.132 | COCC1CC1CC#C | C#CCC1CC1COC | false | CCCC1CC1CCC | C1CC1 | 124.183 | 36.923 | 1.2922 | 1 | 0 |
39,158 | 2.95449 | 1.67147 | 1.24541 | 0.3119 | 89.01 | -0.2096 | 0.0323 | 0.242 | 1,070.5819 | 0.185953 | -349.971915 | -349.964564 | -349.96362 | -350.00344 | 30.53 | C1C2CCC3=CCCC123 | C1=C2CCC3CC23CC1 | false | C1CC2CCC3CC23C1 | C1=C2CCC3CC23CC1 | 120.195 | 37.091 | 2.5067 | 0 | 0 |
84,878 | 2.06663 | 1.69623 | 1.25674 | 1.3956 | 86.6 | -0.2328 | 0.0353 | 0.2681 | 1,148.5333 | 0.205803 | -388.315576 | -388.306266 | -388.305322 | -388.348579 | 37.447 | CC1C=CCCC1(C)O | CC1C=CCCC1(C)O | true | CC1CCCCC1(C)C | C1=CCCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
61,373 | 3.69119 | 0.81527 | 0.72866 | 2.2697 | 73.4 | -0.2612 | -0.0851 | 0.1761 | 1,505.3994 | 0.122459 | -434.088624 | -434.07885 | -434.077906 | -434.124207 | 33.646 | CC(NC(=N)C=O)C#N | CC(C#N)NC(=N)C=O | false | CCC(C)CC(C)CC | 125.131 | 32.0014 | -0.33575 | 3 | 2 | |
108,001 | 3.5133 | 1.46069 | 1.31378 | 0.1558 | 84.71 | -0.2344 | 0.0902 | 0.3246 | 1,066.8736 | 0.183751 | -349.888112 | -349.880633 | -349.879689 | -349.919854 | 30.952 | CCC12CC3C4C(C14)C23 | CCC12CC3C4C(C31)C42 | false | CCC12CC3C4C(C31)C42 | C1C2C3C1C1C2C31 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
65,803 | 3.48586 | 0.84362 | 0.78744 | 1.9534 | 84.76 | -0.245 | 0.0593 | 0.3043 | 1,535.738 | 0.180146 | -387.047687 | -387.037717 | -387.036773 | -387.08315 | 36.695 | CC1(CCC#C)CCO1 | C#CCCC1(C)CCO1 | false | CCCCC1(C)CCC1 | C1COC1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
100,930 | 1.68818 | 1.01506 | 0.8092 | 0.0731 | 99.36 | -0.2907 | 0.0827 | 0.3734 | 1,716.4392 | 0.273309 | -354.775256 | -354.762879 | -354.761934 | -354.813292 | 45.268 | CCC(C)C(CC)CC | CCC(C)C(CC)CC | true | CCC(C)C(CC)CC | 128.259 | 43.527 | 3.4687 | 0 | 0 | |
16,240 | 2.65788 | 2.13574 | 1.39066 | 0.2365 | 81.24 | -0.2573 | 0.0863 | 0.3436 | 989.3796 | 0.201922 | -313.079085 | -313.07108 | -313.070136 | -313.111684 | 31.859 | CC1CCCC11CC1 | CC1CCCC12CC2 | false | CC1CCCC12CC2 | C1CCC2(C1)CC2 | 110.2 | 34.682 | 2.5866 | 0 | 0 |
119,356 | 4.99395 | 0.84448 | 0.82908 | 1.1747 | 80.08 | -0.2441 | 0.0773 | 0.3214 | 1,481.2953 | 0.181193 | -424.175066 | -424.165857 | -424.164913 | -424.209355 | 35.142 | CCOC12CC(O)(C1)C2 | CCOC12CC(O)(C1)C2 | true | CCCC12CC(C)(C1)C2 | C1C2CC1C2 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
88,288 | 3.74871 | 0.95306 | 0.90664 | 3.4981 | 78.54 | -0.248 | -0.0295 | 0.2184 | 1,374.925 | 0.157571 | -423.013806 | -423.004687 | -423.003743 | -423.048544 | 33.239 | CC1OC1C(=O)C1CC1 | CC1OC1C(=O)C1CC1 | true | CC1CC1C(C)C1CC1 | O=C(C1CC1)C1CO1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
102,763 | 3.23307 | 0.74615 | 0.63465 | 3.1548 | 82.58 | -0.248 | -0.0261 | 0.2219 | 1,753.233 | 0.155598 | -423.00846 | -422.997459 | -422.996515 | -423.047236 | 36.927 | CC#CC(CO)CC=O | CC#CC(CO)CC=O | true | CCCC(CC)CCC | 126.155 | 34.7068 | 0.2072 | 2 | 1 | |
70,947 | 3.57974 | 1.33355 | 1.10817 | 2.5448 | 74.43 | -0.248 | -0.0269 | 0.2212 | 1,081.6891 | 0.134914 | -421.75912 | -421.751319 | -421.750375 | -421.791385 | 30.114 | OC12CC3(C=O)C1CC23 | O=CC12CC3(O)C1CC32 | false | CCC12CC3(C)C1CC32 | C1C2C3CC2C13 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
94,604 | 2.97303 | 1.02929 | 0.89227 | 16.6082 | 84.02 | -0.156 | -0.0294 | 0.1266 | 1,345.6938 | 0.170887 | -440.220527 | -440.211194 | -440.210249 | -440.255922 | 34.048 | [NH3+]C1CCC1CC([O-])=O | [NH3+]C1CCC1CC(=O)[O-] | false | CC(C)CC1CCC1C | C1CCC1 | 129.159 | 29.0241 | -1.8531 | 2 | 1 |
14,584 | 24.20402 | 0.54562 | 0.54412 | 2.4353 | 83.38 | -0.289 | -0.1069 | 0.1822 | 1,835.6311 | 0.057428 | -380.094052 | -380.08581 | -380.084866 | -380.128183 | 25.708 | O=CC#CC#CC=O | O=CC#CC#CC=O | true | CCCCCCCC | 106.08 | 27.68 | -0.609 | 2 | 0 | |
26,485 | 3.6918 | 1.26899 | 1.0369 | 2.6727 | 74.52 | -0.2198 | 0.0221 | 0.2419 | 1,144.2293 | 0.137189 | -418.029388 | -418.021445 | -418.0205 | -418.062182 | 29.953 | CC1(CO1)C1=CN=CN1 | CC1(c2cnc[nH]2)CO1 | false | CC1(C2CCCC2)CC1 | c1ncc(C2CO2)[nH]1 | 124.143 | 31.8917 | 0.6551 | 2 | 1 |
130,957 | 6.56811 | 0.73087 | 0.69598 | 2.4862 | 68.34 | -0.2705 | -0.0466 | 0.2239 | 1,528.5029 | 0.113024 | -450.115465 | -450.107301 | -450.106356 | -450.150428 | 27.371 | O=CCCN1N=CN=N1 | O=CCCn1ncnn1 | false | CCCCC1CCCC1 | c1nn[nH]n1 | 126.119 | 28.498 | -0.7379 | 5 | 0 |
104,073 | 3.50155 | 0.98507 | 0.937 | 1.1554 | 87.83 | -0.2268 | 0.0354 | 0.2622 | 1,416.3097 | 0.204302 | -388.318466 | -388.308458 | -388.307514 | -388.352996 | 38.268 | CCC1(O)CC=C(C)C1 | CCC1(O)CC=C(C)C1 | true | CCC1(C)CCC(C)C1 | C1=CCCC1 | 126.199 | 38.2318 | 1.8676 | 1 | 1 |
118,055 | 3.31105 | 0.6928 | 0.60249 | 2.6995 | 86.1 | -0.2605 | 0.0718 | 0.3323 | 1,923.2052 | 0.226102 | -426.627086 | -426.615153 | -426.614209 | -426.664807 | 42.789 | CCC(O)C(C)CCO | CCC(O)C(C)CCO | true | CCCC(C)C(C)CC | 132.203 | 37.1646 | 0.7758 | 2 | 2 | |
56,447 | 2.62282 | 1.21388 | 0.91694 | 3.1038 | 68.05 | -0.2662 | -0.0554 | 0.2109 | 1,234.8907 | 0.108969 | -457.70278 | -457.693703 | -457.692759 | -457.737577 | 32.186 | OC(C#C)C(=O)C1CO1 | C#CC(O)C(=O)C1CO1 | false | CCC(C)C(C)C1CC1 | C1CO1 | 126.111 | 29.5868 | -1.0516 | 3 | 1 |
127,987 | 3.96096 | 1.30217 | 1.00914 | 4.0791 | 75.01 | -0.2173 | -0.0006 | 0.2167 | 1,155.9006 | 0.124745 | -434.014567 | -434.006558 | -434.005614 | -434.047691 | 28.809 | CN=C1ON=C2CCN12 | CN=c1onc2n1CC2 | false | CCC1CCC2CCC12 | N=c1onc2n1CC2 | 125.131 | 29.684 | -0.4373 | 4 | 0 |
46,899 | 3.36922 | 1.38264 | 1.06416 | 3.2564 | 77.4 | -0.2335 | 0.0265 | 0.26 | 1,132.1327 | 0.162425 | -419.190072 | -419.182361 | -419.181417 | -419.222351 | 30.573 | N=C1CNC2CC2CO1 | N=C1CNC2CC2CO1 | true | CC1CCC2CC2CC1 | N=C1CNC2CC2CO1 | 126.159 | 33.5764 | -0.02803 | 3 | 2 |
9,627 | 3.38241 | 1.27305 | 1.11411 | 3.3326 | 73.49 | -0.2447 | -0.0262 | 0.2185 | 1,144.7574 | 0.16346 | -365.056053 | -365.046932 | -365.045988 | -365.089987 | 32.949 | CCC1(C)NC1C=O | CCC1(C)NC1C=O | true | CCC1CC1(C)CC | C1CN1 | 113.16 | 31.6837 | 0.3258 | 2 | 1 |
4,324 | 3.9931 | 1.88201 | 1.27913 | 4.9388 | 66.08 | -0.206 | -0.0364 | 0.1696 | 872.9604 | 0.096656 | -398.632763 | -398.626189 | -398.625245 | -398.663387 | 25.356 | OC1=CC(=N)OC=C1 | N=c1cc(O)cco1 | false | CC1CCCC(C)C1 | N=c1cccco1 | 111.1 | 26.2275 | 0.46467 | 3 | 2 |
16,209 | 3.0726 | 2.24031 | 1.47725 | 3.5891 | 64.69 | -0.2389 | -0.0329 | 0.2059 | 854.5549 | 0.130888 | -383.75103 | -383.744021 | -383.743076 | -383.78239 | 26.598 | O=C1CCCC11CO1 | O=C1CCCC12CO2 | false | CC1CCCC12CC2 | O=C1CCCC12CO2 | 112.128 | 27.541 | 0.5084 | 2 | 0 |
82,230 | 2.43196 | 2.00052 | 1.48531 | 2.5154 | 76.74 | -0.2438 | 0.0672 | 0.3109 | 956.369 | 0.175059 | -403.117746 | -403.110775 | -403.109831 | -403.148654 | 29.793 | OC1C2NC2C2CC1C2 | OC1C2CC(C2)C2NC12 | false | CC1C2CC(C2)C2CC12 | C1C2CC1C1NC1C2 | 125.171 | 32.9325 | -0.2725 | 2 | 2 |
120,619 | 3.62673 | 0.79973 | 0.74409 | 0.8089 | 79.28 | -0.2334 | 0.068 | 0.3014 | 1,598.0464 | 0.19214 | -441.444239 | -441.433637 | -441.432693 | -441.480479 | 38.641 | CC1(CO)CN1CCO | CC1(CO)CN1CCO | true | CCCC1CC1(C)CC | C1CN1 | 131.175 | 34.1496 | -0.9547 | 3 | 2 |
117,885 | 3.95773 | 0.52948 | 0.48981 | 0.7027 | 85.51 | -0.2494 | 0.0385 | 0.2879 | 2,285.0395 | 0.179398 | -424.193819 | -424.182231 | -424.181287 | -424.233233 | 39.617 | CCC#CC(O)CCO | CCC#CC(O)CCO | true | CCCCC(C)CCC | 128.171 | 35.7766 | 0.1431 | 2 | 2 | |
33,849 | 4.12893 | 1.26609 | 1.13404 | 2.2479 | 81.81 | -0.2322 | 0.0383 | 0.2705 | 1,103.8152 | 0.148752 | -364.744439 | -364.736929 | -364.735985 | -364.776045 | 30.744 | C#CC12CC3CC3C1N2 | C#CC12CC3CC3C1N2 | true | CCC12CC3CC3C1C2 | C1C2CC2C2NC12 | 119.167 | 34.7017 | 0.37 | 1 | 1 |
122,464 | 3.693 | 0.7143 | 0.63879 | 3.4218 | 81.73 | -0.2608 | 0.0289 | 0.2897 | 1,777.228 | 0.169635 | -403.146208 | -403.136235 | -403.135291 | -403.182451 | 34.989 | CCOCC1CC1C#N | CCOCC1CC1C#N | true | CCCCC1CC1CC | C1CC1 | 125.171 | 33.703 | 1.18258 | 2 | 0 |
56,006 | 3.78799 | 0.98971 | 0.91082 | 2.189 | 78.15 | -0.2523 | 0.0104 | 0.2627 | 1,354.7742 | 0.158688 | -423.08171 | -423.072574 | -423.071629 | -423.117463 | 32.379 | CC(=O)OC1CCC=C1 | CC(=O)OC1C=CCC1 | false | CC(C)CC1CCCC1 | C1=CCCC1 | 126.155 | 33.928 | 1.2681 | 2 | 0 |
20,496 | 9.19412 | 1.01572 | 0.91993 | 3.5934 | 75.18 | -0.2383 | -0.0377 | 0.2006 | 1,207.1137 | 0.09532 | -361.438662 | -361.431204 | -361.430259 | -361.473714 | 25.364 | CC#CC1=CC=NO1 | CC#Cc1ccno1 | false | CCCC1CCCC1 | c1cnoc1 | 107.112 | 29.055 | 1.046 | 2 | 0 |
125,733 | 3.21177 | 1.47221 | 1.01584 | 4.2485 | 69.23 | -0.2516 | -0.0681 | 0.1835 | 1,097.7446 | 0.100775 | -470.031832 | -470.023821 | -470.022877 | -470.064306 | 29.714 | CC1=NOC(=O)C(N)=N1 | Cc1noc(=O)c(N)n1 | false | CC1CCC(C)C(C)C1 | O=c1cncno1 | 127.103 | 29.7174 | -0.67958 | 5 | 1 |
36,833 | 4.764 | 0.61493 | 0.57638 | 1.9193 | 82.77 | -0.2487 | 0.0216 | 0.2702 | 1,910.968 | 0.146889 | -401.860229 | -401.851045 | -401.850101 | -401.896803 | 32.202 | C(C#CC1CO1)C1CN1 | C(#CC1CO1)CC1CN1 | false | C(CC1CC1)CC1CC1 | C(#CC1CO1)CC1CN1 | 123.155 | 33.9237 | -0.2495 | 2 | 1 |
62,330 | 4.27044 | 1.31495 | 1.17115 | 3.2492 | 70.66 | -0.2396 | 0.0205 | 0.2602 | 1,027.9022 | 0.110209 | -420.493594 | -420.486181 | -420.485237 | -420.525056 | 30.028 | OC1(C#C)C2C3OC3C12 | C#CC1(O)C2C3OC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1OC21 | 122.123 | 29.4238 | -0.6223 | 2 | 1 |
6,974 | 2.57997 | 2.13857 | 1.67042 | 1.4241 | 75.4 | -0.2451 | 0.0191 | 0.2642 | 904.7663 | 0.176613 | -349.020407 | -349.012025 | -349.011081 | -349.052426 | 32.907 | CC1(C)C=CCC1O | CC1(C)C=CCC1O | true | CC1CCCC1(C)C | C1=CCCC1 | 112.172 | 33.5448 | 1.3334 | 1 | 1 |
33,957 | 3.261 | 1.429 | 1.23955 | 3.4151 | 76.79 | -0.2585 | 0.0121 | 0.2706 | 1,035.309 | 0.138677 | -380.855344 | -380.848257 | -380.847313 | -380.886696 | 28.537 | N#CC12NC1CC1CC21 | N#CC12NC1CC1CC12 | false | CCC12CC1CC1CC12 | C1C2CC2C2NC12 | 120.155 | 31.4817 | 0.26038 | 2 | 1 |
2,977 | 4.39172 | 2.00431 | 1.47018 | 4.5906 | 57.81 | -0.2568 | 0.0152 | 0.272 | 800.841 | 0.114492 | -320.725883 | -320.718633 | -320.717689 | -320.75739 | 25.685 | NC(C#N)C1CN1 | N#CC(N)C1CN1 | false | CCC(C)C1CC1 | C1CN1 | 97.121 | 25.3791 | -1.19092 | 3 | 2 |
121,371 | 3.1347 | 0.9815 | 0.80949 | 2.6892 | 76.08 | -0.2412 | 0.0708 | 0.312 | 1,475.4923 | 0.18154 | -461.347308 | -461.337411 | -461.336467 | -461.383447 | 35.012 | COCC1OCCC1O | COCC1OCCC1O | true | CCCC1CCCC1C | C1CCOC1 | 132.159 | 32.2398 | -0.2174 | 3 | 1 |
23,646 | 3.66283 | 1.76422 | 1.19956 | 1.4813 | 70.78 | -0.238 | -0.0067 | 0.2314 | 949.9891 | 0.119424 | -370.705773 | -370.698796 | -370.697852 | -370.737591 | 26.206 | CC1=CC=CC(F)=C1 | Cc1cccc(F)c1 | false | CC1CCCC(C)C1 | c1ccccc1 | 110.131 | 31.137 | 2.13412 | 0 | 0 |
122,060 | 2.6406 | 1.04423 | 0.84513 | 1.9265 | 70.44 | -0.2339 | -0.0574 | 0.1765 | 1,367.8057 | 0.144677 | -476.21534 | -476.205416 | -476.204472 | -476.251127 | 34.648 | OCCNC(C=O)C=O | O=CC(C=O)NCCO | false | CCCCC(CC)CC | 131.131 | 31.0045 | -1.6653 | 4 | 2 | |
39,168 | 3.22272 | 1.82446 | 1.31563 | 3.5378 | 69.7 | -0.2482 | 0.0079 | 0.2561 | 943.1421 | 0.126717 | -437.878924 | -437.872249 | -437.871305 | -437.909971 | 26.313 | C1CC23OC2COC3=N1 | C1CC23OC2COC3=N1 | true | C1CC2CCC3CC23C1 | C1CC23OC2COC3=N1 | 125.127 | 30.475 | -0.0436 | 3 | 0 |
107,808 | 3.3393 | 1.47996 | 1.28353 | 1.5404 | 82.15 | -0.2114 | 0.006 | 0.2174 | 1,066.2873 | 0.17221 | -365.979394 | -365.971708 | -365.970764 | -366.011322 | 31.112 | CCC12CC3C(C=C1)N23 | CCC12C=CC3C(C1)N32 | false | CCC12CCC3C(C1)C32 | C1=CC2C3CC1N23 | 121.183 | 36.194 | 1.1615 | 1 | 0 |
98,963 | 5.22111 | 0.74037 | 0.65106 | 3.7654 | 71.23 | -0.2636 | -0.098 | 0.1655 | 1,607.4063 | 0.123229 | -471.215391 | -471.206105 | -471.205161 | -471.250242 | 32.692 | OCC(=N)NC(=N)C=O | N=C(C=O)NC(=N)CO | false | CCC(C)CC(C)CC | 129.119 | 31.7389 | -1.27826 | 4 | 4 | |
88,682 | 3.13654 | 0.99856 | 0.90847 | 0.7912 | 84.44 | -0.2219 | 0.0832 | 0.3051 | 1,409.7408 | 0.19145 | -404.30366 | -404.293565 | -404.292621 | -404.338604 | 38.087 | CC1CN1C1CC1(C)O | CC1CN1C1CC1(C)O | true | CC1CC1C1CC1(C)C | C1CC1N1CC1 | 127.187 | 35.1968 | 0.2138 | 2 | 1 |
27,299 | 3.17993 | 1.33226 | 0.94443 | 7.4873 | 77.15 | -0.1995 | -0.0087 | 0.1909 | 1,190.062 | 0.124891 | -437.944496 | -437.936119 | -437.935174 | -437.977321 | 31.621 | CC1=CC(=O)C(O)=CN1 | Cc1cc(=O)c(O)c[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 125.127 | 33.4645 | 0.38892 | 2 | 2 |
74,319 | 2.92787 | 1.31833 | 0.97054 | 3.915 | 83.23 | -0.2056 | -0.004 | 0.2016 | 1,216.7525 | 0.148232 | -401.976047 | -401.967925 | -401.96698 | -402.00876 | 30.919 | CC1=CN(C=O)C2CC12 | CC1=CN(C=O)C2CC12 | true | CCC1CC(C)C2CC12 | C1=CC2CC2N1 | 123.155 | 33.555 | 0.7507 | 1 | 0 |
102,907 | 2.85004 | 0.84073 | 0.73017 | 4.8153 | 75.74 | -0.2523 | 0.0085 | 0.2608 | 1,533.7131 | 0.134116 | -417.958326 | -417.948372 | -417.947428 | -417.994259 | 34.971 | OCC(NCC#N)C#C | C#CC(CO)NCC#N | false | CCCCC(CC)CC | 124.143 | 33.3225 | -0.90632 | 3 | 2 | |
120,129 | 3.42952 | 0.90975 | 0.85151 | 3.2907 | 72.96 | -0.2438 | -0.0248 | 0.219 | 1,388.9785 | 0.146687 | -439.042636 | -439.033912 | -439.032968 | -439.076851 | 32.034 | OCCC1C2N1CC2=O | O=C1CN2C(CCO)C12 | false | CCCC1C2CC(C)C12 | O=C1CN2CC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
47,048 | 3.35488 | 1.30994 | 1.02291 | 3.0585 | 74.42 | -0.2375 | -0.0176 | 0.2198 | 1,156.1589 | 0.160888 | -423.041568 | -423.033818 | -423.032874 | -423.074647 | 29.778 | O=C1CCC2COC2C1 | O=C1CCC2COC2C1 | true | CC1CCC2CCC2C1 | O=C1CCC2COC2C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
97,614 | 5.31037 | 0.52962 | 0.50401 | 1.9595 | 75.62 | -0.2531 | -0.0264 | 0.2267 | 2,091.7546 | 0.131875 | -458.924239 | -458.913547 | -458.912602 | -458.962369 | 35.718 | OCC#CC(O)CC=O | O=CCC(O)C#CCO | false | CCCCC(C)CCC | 128.127 | 31.5496 | -1.068 | 3 | 2 | |
88,899 | 6.68969 | 0.57247 | 0.55118 | 6.3547 | 84.59 | -0.2796 | -0.0403 | 0.2394 | 1,927.5324 | 0.122508 | -400.718622 | -400.709304 | -400.70836 | -400.754153 | 32.314 | CC1OC1CC#CC#N | CC1OC1CC#CC#N | true | CCCCCC1CC1C | C1CO1 | 121.139 | 32.341 | 0.69078 | 2 | 0 |
103,316 | 3.26919 | 1.28525 | 1.1168 | 4.101 | 75.88 | -0.2367 | 0.0182 | 0.2549 | 1,147.9189 | 0.157836 | -422.992216 | -422.983531 | -422.982587 | -423.025284 | 33.6 | CCC1(O)C2CC1C2=O | CCC1(O)C2CC1C2=O | true | CCC1(C)C2CC1C2C | O=C1C2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
26,024 | 4.65741 | 0.96969 | 0.88894 | 5.3558 | 74.66 | -0.2196 | -0.0307 | 0.1889 | 1,321.2181 | 0.135907 | -418.057847 | -418.049172 | -418.048228 | -418.09303 | 30.547 | CC(=O)CN1C=CN=C1 | CC(=O)Cn1ccnc1 | false | CC(C)CC1CCCC1 | c1c[nH]cn1 | 124.143 | 32.908 | 0.4721 | 3 | 0 |
124,132 | 6.57456 | 0.72639 | 0.65956 | 2.2693 | 90.85 | -0.2095 | 0.0103 | 0.2199 | 1,699.6274 | 0.136044 | -380.877308 | -380.867878 | -380.866933 | -380.915236 | 31.945 | CC#CC1=CN(C)N=C1 | CC#Cc1cnn(C)c1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 120.155 | 35.76 | 0.7915 | 2 | 0 |
119,227 | 1.94116 | 1.15838 | 0.86032 | 3.0017 | 87.95 | -0.2453 | -0.0131 | 0.2322 | 1,489.6033 | 0.203501 | -388.305614 | -388.295033 | -388.294089 | -388.341461 | 38.532 | CCCC1(CC1C)C=O | CCCC1(C=O)CC1C | false | CCCC1(CC)CC1C | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
96,235 | 2.26045 | 1.55844 | 1.14046 | 2.0567 | 82.93 | -0.2406 | 0.0131 | 0.2538 | 1,178.8401 | 0.195011 | -404.361868 | -404.352689 | -404.351745 | -404.395617 | 35.048 | CC1CCOC=NC1C | CC1CCOC=NC1C | true | CC1CCCCCC1C | C1=NCCCCO1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
133,223 | 3.07908 | 1.43731 | 0.98603 | 5.5864 | 73.61 | -0.2228 | -0.0544 | 0.1684 | 1,110.7361 | 0.100577 | -474.114227 | -474.10642 | -474.105476 | -474.147008 | 28.344 | CN1C=C(F)C(=N)N=N1 | Cn1cc(F)c(=N)nn1 | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]nn1 | 128.11 | 26.8157 | -0.56633 | 4 | 1 |
49,599 | 2.88055 | 1.76181 | 1.4072 | 3.3469 | 67.53 | -0.2356 | -0.0274 | 0.2082 | 927.8423 | 0.124495 | -437.838559 | -437.831483 | -437.830539 | -437.870258 | 27.293 | O=CC1C2OC2C2CN12 | O=CC1C2OC2C2CN12 | true | CCC1C2CC2C2CC12 | C1C2OC2C2CN12 | 125.127 | 29.007 | -0.9809 | 3 | 0 |
52,075 | 2.74006 | 0.90629 | 0.74848 | 3.8142 | 77.9 | -0.2473 | -0.0269 | 0.2204 | 1,513.4584 | 0.156491 | -423.038439 | -423.028823 | -423.027879 | -423.074095 | 34.038 | O=CCCC1(CC1)C=O | O=CCCC1(C=O)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 126.155 | 33.029 | 0.9446 | 2 | 0 |
98,711 | 2.95738 | 1.14182 | 0.95358 | 3.6408 | 76.99 | -0.2431 | 0.0282 | 0.2713 | 1,273.2296 | 0.134026 | -417.975035 | -417.965364 | -417.96442 | -418.010315 | 34.097 | CNC(=O)N1CC1C#C | C#CC1CN1C(=O)NC | false | CCC(C)C1CC1CC | C1CN1 | 124.143 | 33.7827 | -0.3568 | 1 | 1 |
71,772 | 3.28269 | 1.90855 | 1.67291 | 1.7186 | 69.21 | -0.2027 | 0.0794 | 0.2821 | 864.3677 | 0.137554 | -421.796908 | -421.79048 | -421.789535 | -421.827317 | 27.001 | CC12OC3C4OC1C2C34 | CC12OC3C4OC1C2C43 | false | CC12CC3C4CC1C2C43 | O1C2C3OC4C1C4C23 | 124.139 | 28.919 | 0.1709 | 2 | 0 |
85,751 | 3.07954 | 1.30756 | 1.0908 | 4.9005 | 75.93 | -0.2785 | 0.0177 | 0.2961 | 1,144.5026 | 0.148358 | -401.957644 | -401.949554 | -401.94861 | -401.990343 | 30.858 | CC1OC(C#N)C2CC12 | CC1OC(C#N)C2CC12 | true | CCC1CC(C)C2CC12 | C1OCC2CC12 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
14,477 | 3.73859 | 2.08513 | 2.0851 | 0.0087 | 76.6 | -0.2601 | 0.0837 | 0.3437 | 798.1118 | 0.180443 | -311.892406 | -311.885988 | -311.885044 | -311.92227 | 27.626 | CC12CC3C(C1)C3C2 | CC12CC3C(C1)C3C2 | true | CC12CC3C(C1)C3C2 | C1C2CC3C1C3C2 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
63,455 | 1.88884 | 1.78593 | 1.09738 | 4.5521 | 77.34 | -0.2537 | 0.0081 | 0.2618 | 1,117.1963 | 0.120744 | -400.714333 | -400.70488 | -400.703936 | -400.748034 | 35.173 | CC1(O)CC1(C#C)C#N | C#CC1(C#N)CC1(C)O | false | CCC1(CC)CC1(C)C | C1CC1 | 121.139 | 32.1198 | 0.28428 | 2 | 1 |
14,850 | 2.4889 | 2.18315 | 1.31522 | 4.4391 | 61.69 | -0.2781 | -0.0041 | 0.274 | 922.0849 | 0.117949 | -399.770186 | -399.762161 | -399.761217 | -399.803259 | 27.588 | COC1COC1C#N | COC1COC1C#N | true | CCC1CCC1CC | C1COC1 | 113.116 | 26.15 | -0.07622 | 3 | 0 |
83,686 | 2.80419 | 1.39097 | 1.08783 | 4.0679 | 80.88 | -0.2359 | 0.0267 | 0.2625 | 1,164.4018 | 0.171444 | -403.150206 | -403.141597 | -403.140652 | -403.184069 | 32.134 | CC1C2CCC2N1C=O | CC1C2CCC2N1C=O | true | CCC1C(C)C2CCC12 | C1CC2NCC12 | 125.171 | 33.877 | 0.6255 | 1 | 0 |
20,863 | 3.2663 | 1.85732 | 1.29174 | 4.6685 | 62.97 | -0.2453 | -0.0255 | 0.2198 | 933.9084 | 0.119209 | -395.95083 | -395.943108 | -395.942164 | -395.983127 | 27.995 | CCC1=NON=C1N | CCc1nonc1N | false | CCC1CCCC1C | c1cnon1 | 113.12 | 28.0884 | 0.2142 | 4 | 1 |
74,593 | 3.42354 | 1.70321 | 1.36659 | 0.4979 | 83.59 | -0.2099 | 0.033 | 0.2429 | 988.3768 | 0.161325 | -348.714204 | -348.707356 | -348.706412 | -348.745001 | 29.147 | CC1=CC2C3C2C2C3C12 | CC1=CC2C3C2C2C1C32 | false | CC1CC2C3C2C2C1C32 | C1=CC2C3C4C1C4C23 | 118.179 | 34.697 | 1.6843 | 0 | 0 |
59,210 | 3.44483 | 1.21014 | 1.09408 | 1.6367 | 74.95 | -0.2339 | 0.0015 | 0.2353 | 1,170.8247 | 0.15857 | -422.970566 | -422.96227 | -422.961326 | -423.003468 | 32.364 | CC(O)C1C2OC1C=C2 | CC(O)C1C2C=CC1O2 | false | CC(C)C1C2CCC1C2 | C1=CC2CC1O2 | 126.155 | 32.9718 | 0.3206 | 2 | 1 |
54,864 | 3.25736 | 1.44674 | 1.13046 | 0.7296 | 72.51 | -0.2409 | -0.0227 | 0.2182 | 1,076.743 | 0.135883 | -418.004661 | -417.996534 | -417.99559 | -418.038355 | 29.792 | CC(=O)C1N=CN2CC12 | CC(=O)C1N=CN2CC12 | true | CC(C)C1CCC2CC21 | C1=NCC2CN12 | 124.143 | 33.455 | -0.3299 | 3 | 0 |
130,429 | 4.90149 | 0.97691 | 0.82117 | 4.167 | 67.61 | -0.256 | -0.0858 | 0.1702 | 1,312.6846 | 0.101527 | -466.168805 | -466.160653 | -466.159709 | -466.20253 | 28.022 | NCC1=NN(C=O)N=N1 | NCc1nnn(C=O)n1 | false | CCC1CCC(CC)C1 | c1nn[nH]n1 | 127.107 | 27.8569 | -1.8299 | 6 | 1 |
57,578 | 3.18792 | 0.77987 | 0.72961 | 2.0907 | 92.95 | -0.245 | -0.0438 | 0.2012 | 1,593.4909 | 0.131204 | -384.651637 | -384.641316 | -384.640372 | -384.687242 | 36.749 | CC(C)(C=O)C#CC#C | C#CC#CC(C)(C)C=O | false | CCCCC(C)(C)CC | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
93,593 | 4.754 | 0.98078 | 0.84082 | 5.6065 | 80.13 | -0.2396 | -0.0319 | 0.2077 | 1,349.039 | 0.148932 | -398.161378 | -398.152365 | -398.151421 | -398.196077 | 32.448 | CC1CNC(=NC1)C#N | CC1CN=C(C#N)NC1 | false | CCC1CCC(C)CC1 | C1=NCCCN1 | 123.159 | 35.0817 | 0.14778 | 3 | 1 |
64,593 | 3.96865 | 1.20401 | 1.18 | 1.9777 | 64.08 | -0.2461 | -0.0422 | 0.2039 | 1,053.2108 | 0.111401 | -494.86873 | -494.860925 | -494.859981 | -494.901254 | 28.771 | OC1(C=O)C2OCOC12 | O=CC1(O)C2OCOC21 | false | CCC1(C)C2CCCC21 | C1OC2CC2O1 | 130.099 | 25.6268 | -1.3285 | 4 | 1 |
36,935 | 3.87559 | 0.93516 | 0.84335 | 0.9785 | 82.37 | -0.2319 | 0.0847 | 0.3166 | 1,442.7907 | 0.195856 | -404.316238 | -404.307419 | -404.306474 | -404.351235 | 32.74 | C(C1CCOC1)N1CC1 | C1CC(CN2CC2)CO1 | false | C1CCC(CC2CC2)C1 | C1CC(CN2CC2)CO1 | 127.187 | 35.366 | 0.3385 | 2 | 0 |
104,359 | 2.38565 | 1.38952 | 1.14358 | 2.5783 | 84.93 | -0.2301 | -0.0133 | 0.2168 | 1,224.518 | 0.205398 | -388.338617 | -388.328949 | -388.328005 | -388.372859 | 37.012 | CCC1(C)CCCC1=O | CCC1(C)CCCC1=O | true | CCC1(C)CCCC1C | O=C1CCCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
86,619 | 3.05285 | 1.10299 | 0.94195 | 0.5005 | 79.23 | -0.2469 | 0.0531 | 0.3 | 1,335.7572 | 0.181338 | -424.194798 | -424.185232 | -424.184288 | -424.23043 | 35.253 | CC1OC(C2CC2)C1O | CC1OC(C2CC2)C1O | true | CC1CC(C2CC2)C1C | C1CC(C2CC2)O1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
45,563 | 3.59401 | 1.33489 | 1.13476 | 3.3932 | 67.06 | -0.268 | 0.0081 | 0.2761 | 1,067.5001 | 0.138616 | -459.015526 | -459.008392 | -459.007448 | -459.04781 | 27.156 | O=C1CC2COCC2O1 | O=C1CC2COCC2O1 | true | CC1CC2CCCC2C1 | O=C1CC2COCC2O1 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
5,204 | 6.704 | 1.17403 | 1.08 | 1.483 | 63.79 | -0.2354 | -0.0489 | 0.1865 | 1,041.9944 | 0.107872 | -378.756861 | -378.74969 | -378.748745 | -378.789737 | 24.912 | O=CCN1C=CN=C1 | O=CCn1ccnc1 | false | CCCC1CCCC1 | c1c[nH]cn1 | 110.116 | 28.291 | 0.082 | 3 | 0 |
120,692 | 3.2547 | 0.81904 | 0.73808 | 3.2397 | 73.51 | -0.2537 | -0.0326 | 0.2211 | 1,582.7839 | 0.156004 | -460.152808 | -460.142631 | -460.141687 | -460.189165 | 35.429 | CC(=O)C1OC1CCO | CC(=O)C1OC1CCO | true | CCCC1CC1C(C)C | C1CO1 | 130.143 | 31.0448 | -0.2748 | 3 | 1 |
51,910 | 6.71797 | 0.61518 | 0.58083 | 4.3902 | 76.84 | -0.2616 | -0.0231 | 0.2385 | 1,853.7598 | 0.146011 | -439.087923 | -439.078571 | -439.077627 | -439.123348 | 32.56 | O=COC=NCC1CC1 | O=COC=NCC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 127.143 | 33.232 | 0.5977 | 3 | 0 |
111,635 | 2.51981 | 1.45933 | 1.17772 | 1.3545 | 78.5 | -0.2378 | 0.0175 | 0.2553 | 1,156.4613 | 0.170918 | -403.15503 | -403.146221 | -403.145276 | -403.188779 | 33.125 | CCC1C2OC=NC12C | CCC1C2OC=NC12C | true | CCC1C2CCCC12C | C1=NC2CC2O1 | 125.171 | 35.551 | 1.212 | 2 | 0 |
11,328 | 4.80359 | 1.53523 | 1.18059 | 3.0296 | 57.75 | -0.2799 | -0.0124 | 0.2675 | 952.7734 | 0.095533 | -435.791829 | -435.784598 | -435.783654 | -435.824 | 24.835 | CN=C1COC(=O)O1 | CN=C1COC(=O)O1 | true | CCC1CCC(C)C1 | N=C1COC(=O)O1 | 115.088 | 25.792 | 0.1815 | 4 | 0 |
85,712 | 1.89813 | 1.70164 | 1.15234 | 1.3814 | 79.17 | -0.2582 | 0.0178 | 0.276 | 1,125.5497 | 0.13258 | -384.601428 | -384.592117 | -384.591173 | -384.636097 | 34.318 | CC1OC(C#C)C1C#C | C#CC1OC(C)C1C#C | false | CCC1CC(C)C1CC | C1COC1 | 120.151 | 35.491 | 0.6563 | 1 | 0 |
73,074 | 3.52672 | 1.12976 | 1.00222 | 2.3778 | 67.05 | -0.2459 | 0.0233 | 0.2692 | 1,185.3199 | 0.12259 | -474.951872 | -474.943394 | -474.94245 | -474.98549 | 30.794 | OC12COC1C2OC=N | N=COC1C2OCC12O | false | CCCC1C2CCC12C | C1OC2CC12 | 129.115 | 28.3465 | -0.87783 | 4 | 2 |
35,334 | 5.49686 | 0.8437 | 0.83645 | 2.4841 | 76.64 | -0.2587 | 0.0232 | 0.282 | 1,378.7331 | 0.14818 | -401.928606 | -401.920332 | -401.919388 | -401.962535 | 30.307 | N#CC1CC2(COC2)C1 | N#CC1CC2(COC2)C1 | true | CCC1CC2(CCC2)C1 | C1CC2(C1)COC2 | 123.155 | 31.589 | 0.93658 | 2 | 0 |
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