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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
42,424 | 3.8601 | 0.98381 | 0.90221 | 12.9644 | 74.76 | -0.2063 | -0.0107 | 0.1956 | 1,285.4783 | 0.12613 | -434.016751 | -434.008559 | -434.007615 | -434.050254 | 29.631 | O=C([N-]C1C[NH2+]C1)C#N | N#CC(=O)[N-]C1C[NH2+]C1 | false | CCC(C)CC1CCC1 | C1C[NH2+]C1 | 125.131 | 29.4264 | -1.64412 | 2 | 1 |
30,370 | 4.45464 | 1.09828 | 0.88708 | 1.4544 | 77.39 | -0.2292 | -0.0321 | 0.1971 | 1,271.4332 | 0.125296 | -434.102769 | -434.094433 | -434.093489 | -434.135989 | 30.466 | CN=C(N)C1=NC=CO1 | CN=C(N)c1ncco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 125.131 | 33.1514 | 0.0097 | 3 | 1 |
120,642 | 3.65572 | 0.81646 | 0.77334 | 1.6391 | 83.4 | -0.2233 | 0.0736 | 0.2969 | 1,634.5358 | 0.202739 | -425.408729 | -425.39796 | -425.397016 | -425.444838 | 39.483 | CCOC1CC1(O)CC | CCOC1CC1(O)CC | true | CCCC1CC1(C)CC | C1CC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
63,405 | 3.04111 | 1.16421 | 1.03734 | 4.4595 | 79.51 | -0.2534 | -0.0241 | 0.2292 | 1,235.9092 | 0.158143 | -419.239787 | -419.230316 | -419.229371 | -419.274086 | 34.336 | CC1(C)CN(C=O)C1=N | CC1(C)CN(C=O)C1=N | true | CCC1CC(C)(C)C1C | N=C1CCN1 | 126.159 | 34.2777 | 0.46187 | 2 | 1 |
19,617 | 3.77142 | 2.00014 | 1.65392 | 2.2069 | 63.53 | -0.2357 | 0.0744 | 0.3102 | 804.3747 | 0.130863 | -383.675804 | -383.668953 | -383.668008 | -383.706418 | 27.204 | OC1C2C3C2C1C3O | OC1C2C(O)C3C1C23 | false | CC1C2C(C)C3C1C23 | C1C2CC3C1C23 | 112.128 | 25.9736 | -0.7862 | 2 | 2 |
75,767 | 2.52931 | 1.32233 | 1.15893 | 3.193 | 68.19 | -0.2684 | -0.0156 | 0.2528 | 1,104.1719 | 0.109132 | -457.747232 | -457.73812 | -457.737176 | -457.781022 | 33.029 | CC1(OC(=O)C1O)C#C | C#CC1(C)OC(=O)C1O | false | CCC1(C)CC(C)C1C | O=C1CCO1 | 126.111 | 29.3368 | -0.704 | 3 | 1 |
114,913 | 3.02615 | 1.29148 | 0.94314 | 0.6142 | 75.22 | -0.2238 | -0.0559 | 0.1679 | 1,235.2239 | 0.14867 | -435.289221 | -435.280212 | -435.279268 | -435.323244 | 33.26 | CNC1CN=C(N)C1=O | CNC1CN=C(N)C1=O | true | CCC1CCC(C)C1C | O=C1C=NCC1 | 127.147 | 34.3441 | -1.4857 | 4 | 2 |
107,861 | 2.66304 | 1.48279 | 1.14508 | 3.2846 | 79.84 | -0.2384 | 0.0078 | 0.2462 | 1,126.5723 | 0.159064 | -385.843694 | -385.835676 | -385.834732 | -385.876494 | 31.021 | CCC12CC3C1C(=O)C23 | CCC12CC3C1C(=O)C32 | false | CCC12CC3C1C(C)C32 | O=C1C2C3CC2C13 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
33,575 | 2.18586 | 1.68712 | 1.22598 | 1.3261 | 73.3 | -0.2621 | 0.0049 | 0.267 | 1,053.5104 | 0.10962 | -420.536159 | -420.527524 | -420.526579 | -420.569968 | 31.731 | C#CC1(OCCO1)C#C | C#CC1(C#C)OCCO1 | false | CCC1(CC)CCCC1 | C1COCO1 | 122.123 | 32.301 | -0.0041 | 2 | 0 |
78,395 | 3.77036 | 1.2263 | 1.08416 | 0.4063 | 79.48 | -0.2231 | 0.0743 | 0.2974 | 1,182.5433 | 0.169604 | -403.081632 | -403.0729 | -403.071956 | -403.11428 | 34.406 | CC1C2C3C(N12)C3(C)O | CC1C2C3C(N12)C3(C)O | true | CC1C2C1C1C2C1(C)C | C1C2C1N1CC21 | 125.171 | 32.9908 | -0.1779 | 2 | 1 |
78,997 | 3.50624 | 1.8086 | 1.65356 | 2.2535 | 79.6 | -0.2056 | -0.0292 | 0.1763 | 884.0385 | 0.14929 | -364.699176 | -364.692696 | -364.691752 | -364.729607 | 27.497 | CC1C2C3C4C=C1C2N34 | CC1C2=CC3C4C1C2N34 | false | CC1C2CC3C4C1C2C34 | C1=C2CC3C2N2C1C32 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
5,962 | 3.42237 | 1.16268 | 1.05955 | 4.1347 | 64.85 | -0.2779 | 0.017 | 0.2949 | 1,152.6735 | 0.139437 | -401.004043 | -400.994472 | -400.993528 | -401.038317 | 33.818 | CC(O)(CCO)C#N | CC(O)(C#N)CCO | false | CCCC(C)(C)CC | 115.132 | 27.9396 | -0.35662 | 3 | 2 | |
3,167 | 5.76932 | 2.39202 | 1.96497 | 1.7581 | 61.59 | -0.2443 | 0.024 | 0.2683 | 675.5181 | 0.125783 | -308.508949 | -308.502907 | -308.501962 | -308.538944 | 23.201 | C1OC11CC=CC1 | C1=CCC2(C1)CO2 | false | C1CCC2(C1)CC2 | C1=CCC2(C1)CO2 | 96.129 | 27.057 | 1.1054 | 1 | 0 |
101,022 | 2.60884 | 1.05665 | 0.84002 | 1.7687 | 85.29 | -0.2364 | 0.0562 | 0.2926 | 1,495.3031 | 0.216103 | -405.527661 | -405.516827 | -405.515882 | -405.563482 | 40.2 | CCC(O)C1(CC)CN1 | CCC(O)C1(CC)CN1 | true | CCC(C)C1(CC)CC1 | C1CN1 | 129.203 | 37.3225 | 0.5093 | 2 | 2 |
11,212 | 4.43986 | 1.4785 | 1.3028 | 2.5286 | 57.35 | -0.2706 | -0.0499 | 0.2207 | 917.3842 | 0.106866 | -419.731473 | -419.724313 | -419.723369 | -419.763767 | 25.297 | O=CC1CCC(=O)O1 | O=CC1CCC(=O)O1 | true | CCC1CCC(C)C1 | O=C1CCCO1 | 114.1 | 25.178 | -0.1091 | 3 | 0 |
61,359 | 2.89584 | 0.89367 | 0.75067 | 3.5468 | 71.25 | -0.2721 | -0.0915 | 0.1807 | 1,467.9718 | 0.120481 | -437.918642 | -437.908828 | -437.907884 | -437.954858 | 33.152 | CC(CC(=O)C#N)C=O | CC(C=O)CC(=O)C#N | false | CCC(C)CC(C)CC | 125.127 | 30.465 | 0.30418 | 3 | 0 | |
30,999 | 2.44176 | 1.3549 | 0.90884 | 3.1396 | 61.15 | -0.2057 | 0.0294 | 0.2351 | 1,195.3449 | 0.100151 | -511.004307 | -510.995568 | -510.994624 | -511.038345 | 30.861 | OCC1=C(O)OC(=O)N1 | O=c1[nH]c(CO)c(O)o1 | false | CCC1CC(C)CC1C | O=c1[nH]cco1 | 131.087 | 26.9163 | -0.8342 | 4 | 3 |
60,093 | 3.39399 | 0.95112 | 0.8787 | 0.1469 | 93.59 | -0.2825 | 0.0823 | 0.3649 | 1,489.6894 | 0.229152 | -352.319079 | -352.309574 | -352.30863 | -352.353944 | 37.054 | CC(C)CC12CC(C1)C2 | CC(C)CC12CC(C1)C2 | true | CC(C)CC12CC(C1)C2 | C1C2CC1C2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
74,103 | 2.3956 | 1.60104 | 1.07131 | 4.1959 | 83.67 | -0.2297 | -0.0385 | 0.1912 | 1,155.5586 | 0.160432 | -385.928439 | -385.920377 | -385.919433 | -385.960936 | 31.422 | CC1=CC(=O)C2CC2C1 | CC1=CC(=O)C2CC2C1 | true | CC1CC(C)C2CC2C1 | O=C1C=CCC2CC12 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
123,204 | 10.7479 | 0.38687 | 0.3787 | 4.7495 | 85.4 | -0.259 | 0.0365 | 0.2955 | 2,776.6315 | 0.192545 | -404.361596 | -404.350532 | -404.349588 | -404.399367 | 37.513 | COCCCCCC#N | COCCCCCC#N | true | CCCCCCCCC | 127.187 | 35.957 | 1.71678 | 2 | 0 | |
37,019 | 3.36054 | 1.79665 | 1.48323 | 1.9113 | 76.26 | -0.2369 | -0.0109 | 0.226 | 914.9558 | 0.137615 | -384.681842 | -384.675314 | -384.67437 | -384.71225 | 27.56 | C1C=CC23OC12CC=C3 | C1=CC23C=CCC2(C1)O3 | false | C1CC23CCCC2(C1)C3 | C1=CC23C=CCC2(C1)O3 | 120.151 | 34.061 | 1.414 | 1 | 0 |
108,583 | 2.30859 | 1.43081 | 1.17854 | 1.2908 | 85.33 | -0.2287 | 0.0794 | 0.3081 | 1,218.6448 | 0.205893 | -388.292233 | -388.282796 | -388.281852 | -388.326264 | 35.875 | CCC12OCCC1C2C | CCC12OCCC1C2C | true | CCC12CCCC1C2C | C1CC2CC2O1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
35,776 | 3.77914 | 1.21565 | 1.0305 | 0.5127 | 78.36 | -0.2241 | 0.0284 | 0.2525 | 1,166.7298 | 0.148281 | -401.875926 | -401.868031 | -401.867087 | -401.908376 | 30.834 | C#CC1CN2CC2CO1 | C#CC1CN2CC2CO1 | true | CCC1CCC2CC2C1 | C1CN2CC2CO1 | 123.155 | 33.934 | -0.2974 | 2 | 0 |
115,847 | 2.65 | 1.27062 | 1.12694 | 1.3634 | 85.44 | -0.2424 | 0.0804 | 0.3228 | 1,249.3954 | 0.206644 | -388.293348 | -388.284216 | -388.283272 | -388.326944 | 35.248 | CCC1OCC2C(C)C12 | CCC1OCC2C(C)C12 | true | CCC1CCC2C(C)C12 | C1OCC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
1,003 | 4.11426 | 3.43358 | 1.89409 | 3.115 | 56.61 | -0.1889 | 0.0283 | 0.2172 | 643.3484 | 0.102517 | -340.654874 | -340.648235 | -340.647291 | -340.686744 | 23.322 | CN1C=COC1=N | Cn1ccoc1=N | false | CC1CCCC1C | N=c1[nH]cco1 | 98.105 | 23.5337 | 0.09757 | 3 | 1 |
78,026 | 2.38123 | 1.4552 | 1.26089 | 1.4169 | 85.73 | -0.2419 | 0.0842 | 0.3261 | 1,176.2488 | 0.20573 | -388.29822 | -388.288866 | -388.287921 | -388.331444 | 36.457 | CC1C2C(C)OCC12C | CC1OCC2(C)C(C)C12 | false | CC1CCC2(C)C(C)C12 | C1OCC2CC12 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
119,588 | 3.12194 | 1.02967 | 0.89236 | 0.5711 | 71.39 | -0.2491 | 0.0727 | 0.3217 | 1,339.0802 | 0.157787 | -460.11734 | -460.108139 | -460.107195 | -460.151869 | 33.921 | OCCC12OC1CC2O | OCCC12OC1CC2O | true | CCCC12CC1CC2C | C1CC2OC12 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
61,513 | 2.94936 | 0.86713 | 0.71155 | 1.661 | 66.73 | -0.2791 | -0.0566 | 0.2225 | 1,510.0434 | 0.131769 | -496.103016 | -496.093204 | -496.09226 | -496.139139 | 34.185 | OC(CC(O)C=O)C=O | O=CC(O)CC(O)C=O | false | CCC(C)CC(C)CC | 132.115 | 28.7586 | -1.5039 | 4 | 2 | |
8,602 | 4.30646 | 2.06456 | 1.86501 | 2.649 | 65.44 | -0.239 | 0.0595 | 0.2985 | 756.3757 | 0.130685 | -383.607344 | -383.601193 | -383.600249 | -383.637151 | 25.739 | OC1CC23CC(O2)C13 | OC1CC23CC(O2)C13 | true | CC1CC23CC(C2)C13 | C1CC23CC(O2)C13 | 112.128 | 26.3348 | -0.0915 | 2 | 1 |
80,610 | 2.13043 | 1.86901 | 1.47456 | 1.8183 | 76.74 | -0.2409 | 0.0789 | 0.3197 | 1,023.4872 | 0.182836 | -424.208022 | -424.1996 | -424.198656 | -424.240235 | 34.186 | CC1(C)C2CC(O2)C1O | CC1(C)C2CC(O2)C1O | true | CC1C2CC(C2)C1(C)C | C1CC2CC1O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
71,158 | 2.56163 | 1.8451 | 1.4483 | 1.8827 | 82.2 | -0.2283 | 0.0783 | 0.3066 | 995.5509 | 0.171248 | -365.931129 | -365.923422 | -365.922477 | -365.962729 | 31.542 | CC12CN3C(C13)C21CC1 | CC12CN3C1C3C21CC1 | false | CC12CC3C1C3C21CC1 | C1C2C3C(N13)C21CC1 | 121.183 | 34.056 | 0.8529 | 1 | 0 |
37,663 | 3.66963 | 2.09601 | 2.06293 | 1.6037 | 75.71 | -0.2338 | 0.0952 | 0.329 | 777.0809 | 0.152852 | -364.766997 | -364.761878 | -364.760934 | -364.796077 | 23.732 | C1C2C3C4C5C3C1C2N45 | C1C2C3C4C1C2N1C3C41 | false | C1C2C3C1C1C2C2C3C12 | C1C2C3C4C1C2N1C3C41 | 119.167 | 31.78 | 0.3171 | 1 | 0 |
918 | 5.96876 | 2.87856 | 1.94199 | 1.2327 | 56.03 | -0.2407 | -0.0592 | 0.1815 | 601.5686 | 0.080879 | -339.465889 | -339.460617 | -339.459673 | -339.49494 | 19.562 | N=C1OC=NC=C1 | N=c1ccnco1 | false | CC1CCCCC1 | N=c1ccnco1 | 96.089 | 22.3577 | 0.15407 | 3 | 1 |
85,022 | 2.22989 | 1.66836 | 1.0552 | 1.5695 | 73.6 | -0.2554 | -0.0399 | 0.2155 | 1,150.4048 | 0.146412 | -439.134622 | -439.125563 | -439.124619 | -439.168924 | 32.921 | CC1OC(=N)C(C)C1=O | CC1OC(=N)C(C)C1=O | true | CC1CC(C)C(C)C1C | N=C1CC(=O)CO1 | 127.143 | 32.4447 | 0.58757 | 3 | 1 |
65,960 | 2.30014 | 1.49156 | 1.38171 | 1.6632 | 72.87 | -0.2333 | 0.0061 | 0.2394 | 1,041.9966 | 0.135183 | -417.970367 | -417.96167 | -417.960726 | -418.004008 | 32.511 | OC1(CNC11CC1)C#N | N#CC1(O)CNC12CC2 | false | CCC1(C)CCC12CC2 | C1CC2(CC2)N1 | 124.143 | 30.5305 | -0.62312 | 3 | 2 |
67,399 | 2.81654 | 1.61508 | 1.4329 | 3.9351 | 64.61 | -0.2368 | -0.0161 | 0.2207 | 934.7738 | 0.11246 | -457.737301 | -457.730349 | -457.729405 | -457.768529 | 27.766 | OC12C3OC1CC(=O)C23 | O=C1CC2OC3C1C23O | false | CC1CC2CC3C1C23C | O=C1CC2OC3C1C23 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
43,599 | 3.3503 | 1.39821 | 1.12276 | 5.8699 | 62.58 | -0.2769 | -0.0247 | 0.2523 | 1,020.069 | 0.090512 | -452.75544 | -452.748398 | -452.747454 | -452.787343 | 25.996 | O=C1OC(C#N)C2NC12 | N#CC1OC(=O)C2NC12 | false | CCC1CC(C)C2CC12 | O=C1OCC2NC12 | 124.099 | 26.2047 | -1.22422 | 4 | 1 |
22,213 | 1.93244 | 1.5641 | 0.91935 | 5.0358 | 77.42 | -0.183 | -0.0452 | 0.1378 | 1,213.3465 | 0.122513 | -471.177183 | -471.167878 | -471.166934 | -471.211229 | 33.927 | NC(=[NH2+])C(CC=O)=N[O-] | NC(=[NH2+])C(CC=O)=N[O-] | true | CCCC(CC)C(C)C | 129.119 | 32.6028 | -2.3695 | 3 | 2 | |
46,333 | 2.92694 | 1.39443 | 1.25263 | 3.2863 | 70.96 | -0.2293 | 0.0073 | 0.2365 | 1,068.9797 | 0.149873 | -439.113166 | -439.105223 | -439.104279 | -439.146225 | 29.637 | O=C1OCC11CCCN1 | O=C1OCC12CCCN2 | false | CC1CCC12CCCC2 | O=C1OCC12CCCN2 | 127.143 | 30.9267 | -0.3346 | 3 | 1 |
106,029 | 2.69059 | 1.69094 | 1.2822 | 2.809 | 64.8 | -0.2199 | -0.0109 | 0.209 | 985.9742 | 0.110667 | -457.682273 | -457.674516 | -457.673572 | -457.715058 | 28.52 | COC12C3OC(C13)C2=O | COC12C(=O)C3OC1C32 | false | CCC12C(C)C3CC1C32 | O=C1C2OC3C1C23 | 126.111 | 26.898 | -0.6485 | 3 | 0 |
114,618 | 2.29452 | 1.29266 | 0.96229 | 1.0519 | 78.61 | -0.2452 | 0.0773 | 0.3225 | 1,302.6674 | 0.180966 | -424.189574 | -424.179937 | -424.178993 | -424.224315 | 35.577 | CCC12OC1CC2CO | CCC12OC1CC2CO | true | CCC1CC2CC12CC | C1CC2OC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
26,433 | 4.11908 | 0.99902 | 0.9384 | 3.6768 | 77.22 | -0.2167 | 0.0202 | 0.2368 | 1,275.7597 | 0.137024 | -418.06465 | -418.055993 | -418.055049 | -418.099234 | 31.015 | CN(C=O)C1=CC=CN1 | CN(C=O)c1ccc[nH]1 | false | CCC(C)C1CCCC1 | c1cc[nH]c1 | 124.143 | 35.2597 | 0.6073 | 1 | 1 |
99,283 | 3.77963 | 0.73422 | 0.68217 | 2.1297 | 80.3 | -0.2464 | 0.0617 | 0.3081 | 1,766.2186 | 0.192081 | -441.539069 | -441.527776 | -441.526832 | -441.577081 | 39.068 | COC(=O)NCC(C)C | COC(=O)NCC(C)C | true | CCC(C)CCC(C)C | 131.175 | 35.2457 | 0.9984 | 2 | 1 | |
69,184 | 1.98888 | 1.70642 | 1.15659 | 3.4963 | 80.14 | -0.2355 | -0.0141 | 0.2214 | 1,114.0491 | 0.133745 | -384.652417 | -384.643773 | -384.642829 | -384.685592 | 32.766 | CC12CC1C(=O)C2C#C | C#CC1C(=O)C2CC12C | false | CCC1C(C)C2CC12C | O=C1CC2CC12 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
12,891 | 2.62262 | 2.19213 | 1.75262 | 1.0586 | 66.8 | -0.2423 | 0.067 | 0.3094 | 848.0336 | 0.154562 | -384.931463 | -384.923807 | -384.922862 | -384.962797 | 30.059 | OC1C2CCCC12O | OC1C2CCCC12O | true | CC1C2CCCC12C | C1CC2CC2C1 | 114.144 | 28.2976 | -0.1079 | 2 | 2 |
120,960 | 3.40545 | 0.90148 | 0.88406 | 1.812 | 84.93 | -0.2544 | 0.0895 | 0.3439 | 1,482.7849 | 0.206678 | -388.295971 | -388.286918 | -388.285974 | -388.330142 | 34.622 | CCCC1CC2OC2C1 | CCCC1CC2OC2C1 | true | CCCC1CC2CC2C1 | C1CC2OC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
81,915 | 2.17307 | 1.97846 | 1.26013 | 3.8776 | 71.1 | -0.2457 | -0.0049 | 0.2409 | 1,022.7069 | 0.147843 | -439.090586 | -439.082308 | -439.081363 | -439.123394 | 31.622 | CC1C(O)C2CN2C1=O | CC1C(=O)N2CC2C1O | false | CC1C(C)C2CC2C1C | O=C1CCC2CN12 | 127.143 | 30.6718 | -0.7922 | 2 | 1 |
89,782 | 2.07223 | 1.48765 | 0.99253 | 2.9665 | 83.67 | -0.2399 | -0.02 | 0.2199 | 1,262.1801 | 0.181013 | -387.077291 | -387.067977 | -387.067033 | -387.11192 | 34.826 | CC1CC2(CC2)C1C=O | CC1CC2(CC2)C1C=O | true | CCC1C(C)CC12CC2 | C1CC2(C1)CC2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
108,712 | 3.43307 | 1.07285 | 0.82575 | 6.8289 | 71.32 | -0.2286 | -0.0859 | 0.1427 | 1,299.2268 | 0.111083 | -457.798035 | -457.78952 | -457.788576 | -457.831841 | 30.298 | OCC1=CC(=O)C(=O)C1 | O=C1C=C(CO)CC1=O | false | CCC1CC(C)C(C)C1 | O=C1C=CCC1=O | 126.111 | 29.7998 | -0.553 | 3 | 1 |
63,959 | 3.35451 | 1.16911 | 1.1201 | 0.417 | 92.89 | -0.2215 | 0.024 | 0.2455 | 1,253.271 | 0.206196 | -351.149752 | -351.140987 | -351.140043 | -351.182525 | 35.428 | CC1(C)CC2CCC2=C1 | CC1(C)C=C2CCC2C1 | false | CC1(C)CC2CCC2C1 | C1=C2CCC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
6,643 | 8.50246 | 0.73706 | 0.68394 | 4.6788 | 69.92 | -0.264 | -0.0614 | 0.2026 | 1,550.4521 | 0.102761 | -382.536847 | -382.527463 | -382.526519 | -382.574133 | 29.864 | CC(=O)CC#CC=O | CC(=O)CC#CC=O | true | CCCCCC(C)C | 110.112 | 29.138 | 0.1678 | 2 | 0 | |
23,659 | 3.85207 | 1.81724 | 1.23601 | 3.4371 | 64.34 | -0.2188 | -0.0196 | 0.1992 | 885.1596 | 0.097218 | -402.802117 | -402.795701 | -402.794756 | -402.832486 | 25.01 | NC1=CN=CC(F)=C1 | Nc1cncc(F)c1 | false | CC1CCCC(C)C1 | c1ccncc1 | 112.107 | 28.6074 | 0.8029 | 2 | 1 |
57,864 | 2.23601 | 1.18248 | 0.90664 | 2.12 | 80.16 | -0.246 | -0.0468 | 0.1992 | 1,382.184 | 0.17833 | -424.265133 | -424.25408 | -424.253136 | -424.302085 | 38.476 | CC(C)C(=O)C(C)C=O | CC(C)C(=O)C(C)C=O | true | CCC(C)C(C)C(C)C | 128.171 | 35.073 | 1.0465 | 2 | 0 | |
70,386 | 2.4067 | 1.53752 | 1.32738 | 4.0483 | 79.15 | -0.2492 | 0.0287 | 0.2778 | 1,069.8941 | 0.158539 | -382.048173 | -382.039242 | -382.038297 | -382.081242 | 33.88 | CC12CN1CC2(C)C#N | CC1(C#N)CN2CC21C | false | CCC1(C)CC2CC21C | C1CN2CC12 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
60,970 | 3.3336 | 0.96994 | 0.85675 | 4.5297 | 81.91 | -0.2255 | 0.03 | 0.2555 | 1,435.2292 | 0.181929 | -420.398336 | -420.388499 | -420.387555 | -420.434015 | 35.01 | CN(C=O)C1CN(C)C1 | CN1CC(N(C)C=O)C1 | false | CCC(C)C1CC(C)C1 | C1CNC1 | 128.175 | 35.112 | -0.6114 | 2 | 0 |
123,540 | 3.35741 | 2.27455 | 1.53588 | 3.2312 | 74.81 | -0.2207 | -0.0393 | 0.1815 | 818.199 | 0.11618 | -379.599273 | -379.593482 | -379.592537 | -379.629097 | 24.157 | C1C2C=CC3=C2N1N=C3 | C1=CC2Cn3ncc1c32 | false | C1CC2CC3CCC1C23 | C1=CC2Cn3ncc1c32 | 118.139 | 34.002 | 1.0071 | 2 | 0 |
121,267 | 3.84778 | 0.90961 | 0.81232 | 0.8192 | 85.95 | -0.2493 | 0.089 | 0.3383 | 1,509.1791 | 0.207091 | -388.283794 | -388.274749 | -388.273805 | -388.31794 | 34.427 | COCC1CCC2CC12 | COCC1CCC2CC12 | true | CCCC1CCC2CC12 | C1CC2CC2C1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
12,525 | 3.22973 | 1.81878 | 1.2322 | 0.6115 | 83.71 | -0.2092 | -0.0197 | 0.1896 | 1,023.4655 | 0.178786 | -311.890098 | -311.882139 | -311.881195 | -311.92516 | 30.349 | CC1CC=CC=CC1 | CC1CC=CC=CC1 | true | CC1CCCCCC1 | C1=CCCCC=C1 | 108.184 | 36.678 | 2.5287 | 0 | 0 |
111,724 | 2.10332 | 1.46147 | 1.06224 | 5.6983 | 77.94 | -0.2647 | 0.021 | 0.2857 | 1,180.2657 | 0.14818 | -401.927832 | -401.919188 | -401.918244 | -401.961597 | 32.039 | OCC1C2CCC12C#N | N#CC12CCC1C2CO | false | CCC1C2CCC12CC | C1CC2CC12 | 123.155 | 31.3458 | 0.52848 | 2 | 1 |
104,496 | 2.86514 | 1.38611 | 1.11696 | 3.523 | 72.77 | -0.2505 | -0.0365 | 0.2139 | 1,116.0868 | 0.147322 | -439.036819 | -439.028425 | -439.027481 | -439.070017 | 31.565 | OCC1(C=O)C2CCN12 | O=CC1(CO)C2CCN21 | false | CCC1(CC)C2CCC21 | C1CN2CC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
57,718 | 3.22421 | 0.76557 | 0.71897 | 2.9223 | 79.38 | -0.2502 | -0.0211 | 0.2292 | 1,604.5849 | 0.154213 | -423.00071 | -422.990055 | -422.989111 | -423.036943 | 38.143 | CC(O)(CCC=O)C#C | C#CC(C)(O)CCC=O | false | CCCCC(C)(C)CC | 126.155 | 34.7548 | 0.3497 | 2 | 1 | |
106,438 | 2.65077 | 1.38325 | 1.09309 | 4.8979 | 77.21 | -0.2691 | 0.0266 | 0.2957 | 1,149.8759 | 0.147783 | -401.906241 | -401.897928 | -401.896984 | -401.939511 | 31.114 | COC12CC(C1)C2C#N | COC12CC(C1)C2C#N | true | CCC1C2CC1(CC)C2 | C1C2CC1C2 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
43,503 | 4.02321 | 1.14999 | 0.89435 | 4.8016 | 81.69 | -0.2366 | -0.0981 | 0.1385 | 1,191.6464 | 0.089061 | -415.616183 | -415.608277 | -415.607333 | -415.648859 | 29.181 | N=C1NC(=CC1=O)C#C | C#CC1=CC(=O)C(=N)N1 | false | CCC1CC(C)C(C)C1 | N=C1NC=CC1=O | 120.111 | 32.7854 | -0.34693 | 2 | 2 |
96,255 | 2.40031 | 1.48154 | 1.02807 | 2.2173 | 82.87 | -0.2485 | 0.0093 | 0.2578 | 1,226.1101 | 0.195812 | -404.355724 | -404.346958 | -404.346014 | -404.388844 | 34.063 | CC1CCOC=NCC1 | CC1CCN=COCC1 | false | CC1CCCCCCC1 | C1=NCCCCCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
50,655 | 2.63122 | 1.37236 | 0.95021 | 4.0168 | 66.73 | -0.2453 | -0.0509 | 0.1944 | 1,172.3879 | 0.124565 | -475.058226 | -475.050131 | -475.049187 | -475.09145 | 29.477 | O=CC1COCC(=O)N1 | O=CC1COCC(=O)N1 | true | CCC1CCCC(C)C1 | O=C1COCCN1 | 129.115 | 28.8137 | -1.2997 | 3 | 1 |
62,724 | 2.36203 | 1.66231 | 1.32937 | 1.1449 | 83.73 | -0.2188 | 0.0192 | 0.238 | 1,079.3028 | 0.181477 | -387.091368 | -387.082387 | -387.081442 | -387.123964 | 35.843 | CC1(C)C2C=CCC12O | CC1(C)C2C=CCC21O | false | CC1(C)C2CCCC21C | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
38,525 | 3.41634 | 1.63751 | 1.33695 | 1.7016 | 76.69 | -0.2344 | 0.0053 | 0.2397 | 975.9835 | 0.150575 | -401.919681 | -401.912906 | -401.911962 | -401.950786 | 27.408 | C1C2C3OCC=C3CN12 | C1=C2CN3CC3C2OC1 | false | C1CC2CC3CC3C2C1 | C1=C2CN3CC3C2OC1 | 123.155 | 33.184 | 0.0094 | 2 | 0 |
98,433 | 3.06409 | 1.05734 | 0.95812 | 3.1584 | 78.93 | -0.2589 | -0.0235 | 0.2355 | 1,330.4186 | 0.181105 | -424.234709 | -424.225083 | -424.224139 | -424.269624 | 35.86 | CC1(CCC1)C(=O)CO | CC1(C(=O)CO)CCC1 | false | CCC(C)C1(C)CCC1 | C1CCC1 | 128.171 | 34.0508 | 0.738 | 2 | 1 |
16,667 | 3.20105 | 2.1117 | 1.5466 | 2.3926 | 66.2 | -0.2522 | 0.0703 | 0.3225 | 865.4435 | 0.154679 | -384.932659 | -384.925285 | -384.92434 | -384.964254 | 28.767 | CC1CC2OC2C1O | CC1CC2OC2C1O | true | CC1CC2CC2C1C | C1CC2OC2C1 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
26,678 | 2.32171 | 1.53603 | 0.93902 | 1.7631 | 75.87 | -0.1669 | 0.0673 | 0.2342 | 1,222.574 | 0.147962 | -435.292485 | -435.282546 | -435.281602 | -435.326866 | 36.45 | CC1=C(N)NC(O)=C1N | Cc1c(N)[nH]c(O)c1N | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 127.147 | 36.0193 | 0.19312 | 3 | 4 |
17,721 | 4.38031 | 2.45982 | 2.00578 | 0.2052 | 75.39 | -0.2643 | 0.1014 | 0.3658 | 733.4262 | 0.15707 | -310.590237 | -310.584697 | -310.583753 | -310.619396 | 24.125 | C1C2C3C4CCC13C24 | C1CC23CC4C2C1C43 | false | C1CC23CC4C2C1C43 | C1CC23CC4C2C1C43 | 106.168 | 30.244 | 1.6623 | 0 | 0 |
126,293 | 3.30807 | 1.141 | 0.9076 | 3.6898 | 78.81 | -0.236 | -0.0577 | 0.1783 | 1,281.7321 | 0.137869 | -418.057986 | -418.049883 | -418.048939 | -418.091209 | 30.139 | CCC1=CC(=O)NN=C1 | CCc1cn[nH]c(=O)c1 | false | CCC1CCCC(C)C1 | O=c1cccn[nH]1 | 124.143 | 34.2357 | 0.3323 | 2 | 1 |
89,905 | 5.13188 | 0.86587 | 0.82431 | 3.254 | 82.19 | -0.2554 | 0.0233 | 0.2787 | 1,455.6381 | 0.170114 | -403.117179 | -403.108147 | -403.107203 | -403.151407 | 33.702 | CC1CC2(CC12)OC=N | CC1CC2(OC=N)CC12 | false | CCCC12CC(C)C1C2 | C1CC2CC12 | 125.171 | 34.4877 | 1.40857 | 2 | 1 |
61,919 | 3.33127 | 0.77891 | 0.69558 | 5.2015 | 84.47 | -0.2413 | 0.0446 | 0.2858 | 1,653.6722 | 0.181681 | -383.258596 | -383.248656 | -383.247712 | -383.294521 | 35.872 | CC(CCC#N)N1CC1 | CC(CCC#N)N1CC1 | true | CCCCC(C)C1CC1 | C1CN1 | 124.187 | 35.882 | 0.99428 | 2 | 0 |
27,444 | 2.70708 | 1.75674 | 1.21366 | 4.47 | 73.89 | -0.2395 | -0.0951 | 0.1444 | 986.5337 | 0.103187 | -429.06005 | -429.052688 | -429.051744 | -429.091819 | 28.132 | NC1=NC(=N)N=CC=N1 | N=c1nccnc(N)n1 | false | CC1CCCCC(C)C1 | N=c1nccncn1 | 123.119 | 30.0941 | -1.06673 | 5 | 2 |
86,516 | 4.11484 | 0.95021 | 0.83729 | 3.9901 | 71.27 | -0.2728 | -0.0889 | 0.1839 | 1,353.3098 | 0.122235 | -437.885761 | -437.876736 | -437.875792 | -437.92092 | 31.246 | CC1CC(O1)C(=O)C#N | CC1CC(C(=O)C#N)O1 | false | CCC(C)C1CC(C)C1 | C1COC1 | 125.127 | 29.572 | 0.25648 | 3 | 0 |
72,858 | 3.0887 | 1.2606 | 1.06121 | 1.3609 | 78.43 | -0.2323 | 0.0335 | 0.2658 | 1,175.03 | 0.146279 | -401.865872 | -401.857329 | -401.856384 | -401.899029 | 32.692 | CC12COC1C(N2)C#C | C#CC1NC2(C)COC12 | false | CCC1CC2(C)CCC12 | C1OC2CNC12 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
63,326 | 2.54598 | 1.47284 | 1.17647 | 2.5687 | 73.3 | -0.2746 | -0.0128 | 0.2617 | 1,108.1894 | 0.146987 | -439.155743 | -439.146996 | -439.146052 | -439.189207 | 32.787 | CC1(C)CC(=N)OC1=O | CC1(C)CC(=N)OC1=O | true | CC1CC(C)C(C)(C)C1 | N=C1CCC(=O)O1 | 127.143 | 32.2167 | 0.93677 | 3 | 1 |
56,891 | 3.30218 | 0.93544 | 0.78057 | 1.335 | 84.97 | -0.2617 | 0.0338 | 0.2955 | 1,504.5276 | 0.180254 | -387.044311 | -387.034301 | -387.033357 | -387.079417 | 37.365 | CC1CC(C1)C(O)C#C | C#CC(O)C1CC(C)C1 | false | CCC(C)C1CC(C)C1 | C1CCC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
46,881 | 3.04018 | 1.46657 | 1.09831 | 3.8311 | 81.43 | -0.2276 | -0.0445 | 0.1831 | 1,097.6018 | 0.149534 | -401.945434 | -401.937777 | -401.936833 | -401.977811 | 29.643 | O=C1CCC2CN2C=C1 | O=C1C=CN2CC2CC1 | false | CC1CCC2CC2CC1 | O=C1C=CN2CC2CC1 | 123.155 | 33.875 | 0.5472 | 2 | 0 |
76,906 | 2.32199 | 1.81215 | 1.45878 | 1.6976 | 69.65 | -0.2424 | 0.0399 | 0.2823 | 979.3126 | 0.160798 | -460.146737 | -460.138738 | -460.137793 | -460.179452 | 31.207 | OC1C(O)C2OCCC12 | OC1C(O)C2OCCC12 | true | CC1C(C)C2CCCC12 | C1CC2CCC2O1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
115,836 | 4.20755 | 0.96402 | 0.90637 | 1.6664 | 78.83 | -0.2306 | 0.0764 | 0.307 | 1,359.9539 | 0.182893 | -424.211441 | -424.20255 | -424.201605 | -424.245547 | 33.943 | OCC1COC2(CC2)C1 | OCC1COC2(CC2)C1 | true | CCC1CCC2(CC2)C1 | C1COC2(C1)CC2 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
91,443 | 2.70853 | 1.65098 | 1.23265 | 1.844 | 72.01 | -0.2189 | -0.0408 | 0.1782 | 1,025.6079 | 0.147866 | -439.036525 | -439.028605 | -439.027661 | -439.069229 | 30.128 | OC1CN2CC(C=O)C12 | O=CC1CN2CC(O)C12 | false | CCC1CC2CC(C)C12 | C1CN2CCC12 | 127.143 | 30.9218 | -1.1398 | 3 | 1 |
128,662 | 2.37403 | 1.50532 | 0.93281 | 1.5076 | 70 | -0.2052 | 0.0077 | 0.213 | 1,218.6718 | 0.124081 | -471.196078 | -471.187043 | -471.186099 | -471.230282 | 31.504 | COC1=NN(C)N=C1O | COc1nn(C)nc1O | false | CCC1CC(C)CC1C | c1cn[nH]n1 | 129.119 | 29.2198 | -0.4707 | 5 | 1 |
31,162 | 1.9745 | 1.79594 | 0.99521 | 0.9705 | 75.38 | -0.1749 | 0.0625 | 0.2374 | 1,189.272 | 0.146278 | -439.104878 | -439.0951 | -439.094156 | -439.139505 | 35.105 | COC1=C(O)NC=C1C | COc1c(C)c[nH]c1O | false | CCC1C(C)CCC1C | c1cc[nH]c1 | 127.143 | 33.7465 | 1.03732 | 2 | 2 |
15,154 | 8.58904 | 0.6805 | 0.66561 | 1.1549 | 81.63 | -0.2337 | 0.0636 | 0.2973 | 1,723.3493 | 0.163923 | -327.872427 | -327.862958 | -327.862013 | -327.90903 | 32.413 | CC#CCCN1CC1 | CC#CCCN1CC1 | true | CCCCCC1CC1 | C1CN1 | 109.172 | 34.507 | 0.7154 | 1 | 0 |
102,783 | 1.76624 | 1.38565 | 0.82123 | 5.9582 | 74.18 | -0.2624 | -0.0336 | 0.2288 | 1,405.7604 | 0.155249 | -460.208192 | -460.19778 | -460.196836 | -460.244415 | 35.987 | CCC(OC=O)C(C)=O | CCC(OC=O)C(C)=O | true | CCCC(CC)C(C)C | 130.143 | 31.909 | 0.527 | 3 | 0 | |
41,040 | 3.48917 | 1.88565 | 1.53457 | 2.0858 | 78.09 | -0.2075 | 0.0601 | 0.2676 | 898.0647 | 0.149734 | -364.683327 | -364.676944 | -364.676 | -364.713722 | 27.08 | C1CC23C4C2N2C4C32C1 | C1CC23C4C2N2C4C23C1 | false | C1CC23C4C2C2C4C23C1 | C1CC23C4C2N2C4C23C1 | 119.167 | 31.92 | 0.6053 | 1 | 0 |
18,793 | 3.58773 | 2.35849 | 2.07569 | 1.1558 | 70.79 | -0.1925 | 0.073 | 0.2655 | 753.3009 | 0.155902 | -343.900969 | -343.894558 | -343.893614 | -343.931105 | 25.968 | CN1C2CN3CC1C23 | CN1C2CN3CC1C23 | true | CC1C2CC3CC1C32 | C1C2NC3CN1C23 | 110.16 | 30.7 | -0.6332 | 2 | 0 |
4,963 | 3.30645 | 2.30892 | 1.37098 | 0.9766 | 70.71 | -0.2271 | -0.0146 | 0.2125 | 863.281 | 0.121061 | -362.743721 | -362.736874 | -362.73593 | -362.774607 | 26.183 | CC1=CC=CN=C1O | Cc1cccnc1O | false | CC1CCCCC1C | c1ccncc1 | 109.128 | 30.6388 | 1.09562 | 2 | 1 |
99,585 | 2.03087 | 1.23812 | 1.12593 | 5.9896 | 70.6 | -0.2544 | 0.0123 | 0.2666 | 1,205.3697 | 0.133815 | -455.162072 | -455.151847 | -455.150902 | -455.19799 | 34.486 | CN(C=O)C(CO)C#N | CN(C=O)C(C#N)CO | false | CCC(C)C(CC)CC | 128.131 | 30.3138 | -1.04092 | 3 | 1 | |
100,505 | 3.09594 | 0.92523 | 0.8147 | 1.1579 | 72.56 | -0.2397 | -0.0855 | 0.1543 | 1,459.6333 | 0.154972 | -460.192683 | -460.181787 | -460.180843 | -460.229857 | 37.348 | CC(CO)C(=O)C(C)=O | CC(=O)C(=O)C(C)CO | false | CCC(C)C(C)C(C)C | 130.143 | 31.9378 | -0.2271 | 3 | 1 | |
129,210 | 2.63526 | 1.75653 | 1.05399 | 4.1142 | 79.6 | -0.2395 | -0.0917 | 0.1478 | 1,046.0636 | 0.103128 | -432.859846 | -432.8525 | -432.851556 | -432.892893 | 27.169 | N=C1NN=CC=CC1=O | N=c1[nH]ncccc1=O | false | CC1CCCCCC1C | N=c1[nH]ncccc1=O | 123.115 | 30.7124 | -0.75063 | 3 | 2 |
94,997 | 2.76907 | 1.76373 | 1.3443 | 0.6809 | 73.53 | -0.2283 | 0.0702 | 0.2985 | 985.2318 | 0.16177 | -422.986844 | -422.979589 | -422.978645 | -423.018223 | 29.667 | OC1COC2C3CC1C23 | OC1COC2C3CC1C32 | false | CC1CCC2C3CC1C23 | C1CC2CC3C(O1)C23 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
11,836 | 3.33427 | 1.92005 | 1.55591 | 2.8049 | 64.05 | -0.252 | 0.0701 | 0.3221 | 861.2866 | 0.142738 | -400.954299 | -400.946895 | -400.945951 | -400.985946 | 28.854 | OC1CC2(CN2)C1O | OC1CC2(CN2)C1O | true | CC1CC2(CC2)C1C | C1CC2(C1)CN2 | 115.132 | 27.3643 | -1.5461 | 3 | 3 |
54,892 | 2.83811 | 1.57306 | 1.0248 | 5.1309 | 73.83 | -0.2209 | -0.0049 | 0.2161 | 1,104.3757 | 0.126191 | -434.125981 | -434.118037 | -434.117093 | -434.158623 | 30.312 | NC(=O)N1C=CCC1=N | N=C1CC=CN1C(N)=O | false | CC(C)C1CCCC1C | N=C1CC=CN1 | 125.131 | 32.9061 | 0.26177 | 2 | 2 |
27,992 | 3.82206 | 1.20122 | 0.91917 | 2.7631 | 76.38 | -0.2011 | -0.039 | 0.162 | 1,221.6852 | 0.124363 | -437.951645 | -437.943487 | -437.942543 | -437.984269 | 30.639 | CC1=CN(C=O)C(O)=C1 | Cc1cc(O)n(C=O)c1 | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 125.127 | 32.9823 | 0.54042 | 3 | 1 |
119,997 | 3.15466 | 0.84259 | 0.78834 | 2.3108 | 76.84 | -0.2309 | 0.0658 | 0.2966 | 1,575.893 | 0.179602 | -461.308218 | -461.297614 | -461.29667 | -461.344834 | 37.069 | COCC1C(O)C1OC | COCC1C(O)C1OC | true | CCCC1C(C)C1CC | C1CC1 | 132.159 | 32.1698 | -0.3615 | 3 | 1 |
32,956 | 3.77042 | 0.97086 | 0.89729 | 1.5641 | 76.07 | -0.2337 | -0.0016 | 0.2321 | 1,373.9859 | 0.147057 | -439.113846 | -439.104668 | -439.103724 | -439.149153 | 31.947 | COCC1=NC=C(C)O1 | COCc1ncc(C)o1 | false | CCCC1CCC(C)C1 | c1cocn1 | 127.143 | 31.953 | 1.12942 | 3 | 0 |
85,287 | 2.50967 | 1.602 | 1.18685 | 3.9711 | 77.67 | -0.2435 | 0.0206 | 0.2641 | 1,102.8359 | 0.159793 | -419.212639 | -419.204144 | -419.2032 | -419.245373 | 32.747 | CC1OC(=N)C2NC12C | CC1OC(=N)C2NC12C | true | CC1CC(C)C2(C)CC12 | N=C1OCC2NC12 | 126.159 | 33.6024 | 0.11287 | 3 | 2 |
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