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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
20,558 | 4.51949 | 1.48801 | 1.48095 | 2.9705 | 65.77 | -0.2846 | -0.0193 | 0.2653 | 925.9297 | 0.131612 | -376.099633 | -376.091986 | -376.091042 | -376.133278 | 26.99 | CC(C)N1N=CN=N1 | CC(C)n1ncnn1 | false | CC(C)C1CCCC1 | c1nn[nH]n1 | 112.136 | 28.202 | 0.254 | 4 | 0 |
104,601 | 2.71843 | 1.14014 | 0.91387 | 11.912 | 76.56 | -0.1888 | -0.0173 | 0.1715 | 1,296.943 | 0.157728 | -456.255467 | -456.246192 | -456.245248 | -456.290019 | 34.371 | [NH3+]CC1(CC([O-])=O)CN1 | [NH3+]CC1(CC(=O)[O-])CN1 | false | CCC1(CC(C)C)CC1 | C1CN1 | 130.147 | 28.1128 | -3.2897 | 3 | 2 |
130,522 | 4.04476 | 1.75647 | 1.22465 | 4.2324 | 69.37 | -0.2728 | -0.0843 | 0.1885 | 898.2152 | 0.080338 | -431.69135 | -431.685553 | -431.684609 | -431.721423 | 22.791 | O1N=NC2=C1C=CC=N2 | c1cnc2nnoc2c1 | false | C1CCC2CCCC2C1 | c1cnc2nnoc2c1 | 121.099 | 29.599 | 0.6178 | 4 | 0 |
91,449 | 2.46611 | 1.68069 | 1.2925 | 1.8804 | 79 | -0.2334 | 0.0027 | 0.2361 | 1,063.4296 | 0.171568 | -403.151205 | -403.142684 | -403.14174 | -403.183848 | 33.123 | CC1CC2NC1(C)C2=O | CC1CC2NC1(C)C2=O | true | CC1CC2CC1(C)C2C | O=C1C2CCC1N2 | 125.171 | 34.1167 | 0.3258 | 2 | 1 |
121,958 | 5.27101 | 0.52517 | 0.50253 | 0.781 | 96.35 | -0.2578 | 0.0558 | 0.3136 | 2,275.6824 | 0.225882 | -352.340042 | -352.328362 | -352.327417 | -352.3777 | 42.133 | CCCCC(C)CC#C | C#CCC(C)CCCC | false | CCCCC(C)CCC | 124.227 | 42.139 | 2.836 | 0 | 0 | |
56,329 | 6.76697 | 0.45762 | 0.4399 | 4.2488 | 77.89 | -0.2477 | -0.0194 | 0.2283 | 2,364.0009 | 0.168034 | -440.336546 | -440.325476 | -440.324532 | -440.375419 | 37.033 | NC(=O)CCCCC=O | NC(=O)CCCCC=O | true | CCCCCCC(C)C | 129.159 | 33.7264 | 0.231 | 2 | 1 | |
125,525 | 4.51332 | 1.1507 | 0.92217 | 1.7986 | 66.05 | -0.2873 | -0.0575 | 0.2299 | 1,197.9294 | 0.101131 | -466.214465 | -466.206057 | -466.205113 | -466.248442 | 29.155 | CC1=NN(N=N1)C(N)=O | Cc1nnn(C(N)=O)n1 | false | CC1CCC(C(C)C)C1 | c1nn[nH]n1 | 127.107 | 27.5354 | -1.09168 | 5 | 1 |
59,363 | 2.52423 | 1.18472 | 0.93984 | 1.0439 | 81.74 | -0.2384 | 0.0697 | 0.3081 | 1,364.1162 | 0.203421 | -425.419406 | -425.40882 | -425.407876 | -425.455281 | 39.074 | CC(O)C1OC(C)C1C | CC(O)C1OC(C)C1C | true | CC(C)C1CC(C)C1C | C1COC1 | 130.187 | 35.1798 | 0.7906 | 2 | 1 |
42,532 | 3.42641 | 1.2809 | 1.07186 | 2.6633 | 68.18 | -0.2461 | -0.0609 | 0.1852 | 1,105.1284 | 0.110375 | -457.709761 | -457.701888 | -457.700944 | -457.742714 | 28.904 | O=C1C2(CO2)CC11CO1 | O=C1C2(CO2)CC12CO2 | false | CC1C2(CC2)CC12CC2 | O=C1C2(CO2)CC12CO2 | 126.111 | 26.99 | -0.5028 | 3 | 0 |
5,218 | 5.69695 | 1.29591 | 1.1473 | 3.0644 | 69.45 | -0.1873 | 0.0307 | 0.218 | 1,057.0498 | 0.130654 | -379.939319 | -379.931266 | -379.930322 | -379.973015 | 28.652 | CCN=C1NC=CO1 | CCN=c1[nH]cco1 | false | CCCC1CCCC1 | N=c1[nH]cco1 | 112.132 | 29.1627 | 0.5283 | 2 | 1 |
81,809 | 2.11596 | 1.78878 | 1.29308 | 0.6647 | 72.05 | -0.2371 | 0.0736 | 0.3106 | 1,038.2569 | 0.146996 | -439.013717 | -439.005308 | -439.004364 | -439.046259 | 32.929 | OC1C2CC2(O)C11CN1 | OC1C2CC2(O)C12CN2 | false | CC1C2CC2(C)C12CC2 | C1C2CC3(CN3)C12 | 127.143 | 29.7973 | -1.5461 | 3 | 3 |
2,961 | 6.48956 | 1.78438 | 1.5473 | 2.7619 | 54.28 | -0.2846 | -0.0991 | 0.1856 | 748.6499 | 0.078602 | -339.423497 | -339.416996 | -339.416052 | -339.454399 | 22.089 | O=C(C#N)C1CN1 | N#CC(=O)C1CN1 | false | CCC(C)C1CC1 | C1CN1 | 96.089 | 22.4107 | -0.94912 | 3 | 1 |
47,214 | 2.75699 | 1.45489 | 1.03056 | 6.0484 | 74.75 | -0.2617 | -0.0365 | 0.2253 | 1,125.0317 | 0.125113 | -400.791826 | -400.783869 | -400.782925 | -400.824944 | 29.41 | O=C1CCC=CC1C#N | N#CC1C=CCCC1=O | false | CCC1CCCCC1C | O=C1CC=CCC1 | 121.139 | 32.484 | 1.04528 | 2 | 0 |
10,110 | 2.31066 | 1.63091 | 1.00261 | 4.2764 | 60.21 | -0.2712 | -0.0169 | 0.2543 | 1,097.4694 | 0.106023 | -415.874788 | -415.866124 | -415.86518 | -415.909479 | 28.995 | NCC(OC=O)C#N | N#CC(CN)OC=O | false | CCCC(CC)CC | 114.104 | 25.6044 | -0.98972 | 4 | 1 | |
4,709 | 6.92077 | 1.27029 | 1.08053 | 4.9693 | 69.87 | -0.2383 | -0.0516 | 0.1868 | 1,037.336 | 0.107891 | -378.783702 | -378.776226 | -378.775282 | -378.816288 | 26.04 | CC1=NC=C(N1)C=O | Cc1ncc(C=O)[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 110.116 | 28.7122 | 0.53062 | 2 | 1 |
11,791 | 3.93799 | 1.68516 | 1.55257 | 1.4991 | 73.95 | -0.2396 | 0.0844 | 0.3241 | 933.9141 | 0.178365 | -348.997746 | -348.990244 | -348.9893 | -349.029398 | 29.609 | CCC12CC(CC1)O2 | CCC12CCC(C1)O2 | false | CCC12CCC(C1)C2 | C1CC2CC1O2 | 112.172 | 31.746 | 1.7179 | 1 | 0 |
4,315 | 4.23426 | 1.91035 | 1.31669 | 4.8832 | 60.77 | -0.2316 | -0.0423 | 0.1893 | 839.1723 | 0.085375 | -414.731149 | -414.72449 | -414.723546 | -414.761903 | 24.772 | NC1=CC(=O)OC=N1 | Nc1cc(=O)ocn1 | false | CC1CCCC(C)C1 | O=c1ccnco1 | 112.088 | 27.1854 | -0.383 | 4 | 1 |
102,718 | 2.79968 | 0.85876 | 0.72413 | 1.8092 | 84.51 | -0.2571 | 0.0471 | 0.3042 | 1,624.7458 | 0.179821 | -387.038894 | -387.028611 | -387.027667 | -387.074954 | 37.133 | CCC(CC1CO1)C#C | C#CC(CC)CC1CO1 | false | CCC(CC)CC1CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
125,337 | 5.18952 | 1.24784 | 1.0186 | 5.6356 | 78.89 | -0.2363 | -0.0281 | 0.2082 | 1,129.2957 | 0.12663 | -396.942349 | -396.935249 | -396.934305 | -396.973804 | 27.274 | CC1=CN2N=NC=C2C1 | CC1=Cn2nncc2C1 | false | CC1CC2CCCC2C1 | C1=Cn2nncc2C1 | 121.143 | 33.673 | 0.695 | 3 | 0 |
54,698 | 3.49965 | 1.3704 | 1.30677 | 3.5593 | 74.69 | -0.238 | -0.0174 | 0.2206 | 1,045.1224 | 0.147301 | -401.893824 | -401.885939 | -401.884995 | -401.926922 | 29.815 | CC(=O)C1C2CC3C2N13 | CC(=O)C1C2CC3C2N31 | false | CC(C)C1C2CC3C2C31 | C1C2CN3C1C23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
16,330 | 2.86494 | 1.81281 | 1.38697 | 1.3945 | 74.64 | -0.2477 | 0.0732 | 0.321 | 982.6826 | 0.177044 | -348.975785 | -348.967417 | -348.966473 | -349.008375 | 31.931 | CC1CC2CC12CO | CC1CC2CC12CO | true | CCC12CC1CC2C | C1CC2CC12 | 112.172 | 31.4068 | 1.0248 | 1 | 1 |
2,462 | 6.54894 | 2.46207 | 2.07216 | 1.1606 | 57.46 | -0.2379 | 0.0233 | 0.2611 | 649.4191 | 0.114403 | -324.582035 | -324.576063 | -324.575119 | -324.611635 | 22.616 | CC1=NC2CC2O1 | CC1=NC2CC2O1 | true | CC1CC2CC2C1 | C1=NC2CC2O1 | 97.117 | 26.387 | 0.5759 | 2 | 0 |
73,870 | 2.12021 | 1.4762 | 0.96533 | 0.0764 | 95.73 | -0.213 | 0.0355 | 0.2485 | 1,346.4123 | 0.230234 | -352.385551 | -352.37586 | -352.374915 | -352.419489 | 37.821 | CC1=C(C)CCCCC1 | CC1=C(C)CCCCC1 | true | CC1CCCCCC1C | C1=CCCCCC1 | 124.227 | 41.459 | 3.2869 | 0 | 0 |
34,294 | 3.28533 | 1.41186 | 1.26457 | 1.2458 | 80.51 | -0.2438 | 0.0478 | 0.2916 | 1,054.7229 | 0.161089 | -385.87185 | -385.864281 | -385.863337 | -385.903552 | 30.85 | C#CC12CCC(C1)OC2 | C#CC12CCC(C1)OC2 | true | CCC12CCC(CC1)C2 | C1CC2CC1CO2 | 122.167 | 34.857 | 1.1887 | 1 | 0 |
31,801 | 4.34999 | 0.93565 | 0.83164 | 0.078 | 94.87 | -0.2266 | 0.0058 | 0.2324 | 1,481.1099 | 0.183415 | -350.040171 | -350.030899 | -350.029955 | -350.07597 | 34.108 | CCC1=CC=C(C)C=C1 | CCc1ccc(C)cc1 | false | CCC1CCC(C)CC1 | c1ccccc1 | 120.195 | 40.557 | 2.55742 | 0 | 0 |
55,879 | 2.93281 | 1.00686 | 0.79453 | 2.9503 | 81.11 | -0.2394 | 0.0261 | 0.2655 | 1,431.289 | 0.145091 | -401.937268 | -401.927372 | -401.926428 | -401.973737 | 35.275 | CC(=O)NC1CC1C#C | C#CC1CC1NC(C)=O | false | CCC1CC1CC(C)C | C1CC1 | 123.155 | 34.5447 | 0.1442 | 1 | 1 |
3,530 | 7.19371 | 2.38324 | 2.29841 | 1.0862 | 64.88 | -0.2101 | 0.0886 | 0.2987 | 644.9051 | 0.137621 | -288.535621 | -288.529915 | -288.528971 | -288.564652 | 22.966 | CN1C2C3CC2C13 | CN1C2C3CC2C31 | false | CC1C2C3CC2C13 | C1C2C3NC2C13 | 95.145 | 26.936 | 0.3187 | 1 | 0 |
19,982 | 2.93093 | 1.94914 | 1.3955 | 0.4224 | 75.13 | -0.2133 | 0.0424 | 0.2557 | 922.9417 | 0.141272 | -326.636224 | -326.628403 | -326.627459 | -326.668292 | 29.863 | C#CC1CC1N1CC1 | C#CC1CC1N1CC1 | true | CCC1CC1C1CC1 | C1CC1N1CC1 | 107.156 | 32.301 | 0.3237 | 1 | 0 |
27,104 | 2.94706 | 1.38332 | 1.01058 | 2.8505 | 74.65 | -0.2082 | -0.0024 | 0.2057 | 1,144.6088 | 0.124419 | -437.941479 | -437.932995 | -437.932051 | -437.975576 | 30.402 | CC1=C(NC=O)OC=C1 | Cc1ccoc1NC=O | false | CCCC1CCCC1C | c1ccoc1 | 125.127 | 33.1317 | 1.15632 | 2 | 1 |
61,029 | 2.86095 | 1.16407 | 1.04822 | 4.0369 | 81.05 | -0.2341 | 0.0138 | 0.2479 | 1,241.4161 | 0.171569 | -403.180948 | -403.171931 | -403.170987 | -403.215802 | 32.858 | CN(C=O)C1CC=CC1 | CN(C=O)C1CC=CC1 | true | CCC(C)C1CCCC1 | C1=CCCC1 | 125.171 | 35.989 | 0.7932 | 1 | 0 |
58,740 | 3.45341 | 1.06097 | 0.96756 | 1.391 | 85.93 | -0.2549 | 0.0796 | 0.3345 | 1,338.4172 | 0.20471 | -388.255706 | -388.246185 | -388.245241 | -388.289629 | 37.335 | CC(C)C12CC(O)(C1)C2 | CC(C)C12CC(O)(C1)C2 | true | CC(C)C12CC(C)(C1)C2 | C1C2CC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
28,410 | 3.23486 | 1.47333 | 1.01228 | 2.5293 | 63.36 | -0.2202 | -0.0631 | 0.1571 | 1,047.5537 | 0.077323 | -509.814604 | -509.807313 | -509.806368 | -509.8464 | 27.472 | OC1=CN=C(O)C(=O)O1 | O=c1oc(O)cnc1O | false | CC1CCC(C)C(C)C1 | O=c1cncco1 | 129.071 | 26.1026 | -0.554 | 5 | 2 |
91,047 | 2.13653 | 1.93814 | 1.5631 | 2.8196 | 74.11 | -0.2441 | 0.0557 | 0.2999 | 982.2478 | 0.157752 | -422.958931 | -422.9508 | -422.949856 | -422.991025 | 31.934 | CC1OC2C3OC3C12C | CC1OC2C3OC3C12C | true | CC1CC2C3CC3C12C | C1OC2C1C1OC21 | 126.155 | 31.103 | 0.561 | 2 | 0 |
108,930 | 3.28762 | 1.0937 | 0.92354 | 1.9205 | 77.66 | -0.218 | 0.0258 | 0.2438 | 1,295.9983 | 0.158373 | -423.011714 | -423.002832 | -423.001888 | -423.04518 | 33.896 | OCC1=CC2(O)CC2C1 | OCC1=CC2(O)CC2C1 | true | CCC1CC2CC2(C)C1 | C1=CC2CC2C1 | 126.155 | 32.8426 | 0.0598 | 2 | 2 |
61,626 | 3.66633 | 0.88515 | 0.87277 | 5.4802 | 72.73 | -0.2841 | 0.0205 | 0.3047 | 1,383.3379 | 0.146495 | -439.074946 | -439.065744 | -439.0648 | -439.109493 | 33.579 | CC1OC1CC(O)C#N | CC1OC1CC(O)C#N | true | CCC(C)CC1CC1C | C1CO1 | 127.143 | 30.5718 | 0.04828 | 3 | 1 |
75,498 | 2.23822 | 1.81955 | 1.22231 | 1.8692 | 77.44 | -0.2305 | 0.0142 | 0.2447 | 1,072.1927 | 0.158432 | -423.010564 | -423.001974 | -423.001029 | -423.04326 | 33.356 | CC1=CCOC2CC12O | CC1=CCOC2CC12O | true | CC1CCCC2CC12C | C1=CC2CC2OC1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
45,649 | 3.60333 | 1.54619 | 1.17629 | 3.2601 | 71.24 | -0.2422 | -0.0373 | 0.205 | 997.174 | 0.113567 | -416.75637 | -416.749645 | -416.748701 | -416.787556 | 26.412 | O=C1CN=C2C1C1CN21 | O=C1CN=C2C1C1CN21 | true | CC1CCC2C3CC3C12 | O=C1CN=C2C1C1CN21 | 122.127 | 31.293 | -0.7184 | 3 | 0 |
2,864 | 6.04547 | 1.53453 | 1.39264 | 1.8188 | 62.15 | -0.2344 | 0.0853 | 0.3197 | 927.6851 | 0.146083 | -346.804974 | -346.796793 | -346.795849 | -346.837591 | 28.422 | COC1CC1OC | COC1CC1OC | true | CCC1CC1CC | C1CC1 | 102.133 | 26.211 | 0.4201 | 2 | 0 |
57,685 | 3.30314 | 0.95364 | 0.91004 | 4.1929 | 81.31 | -0.248 | 0.0209 | 0.2689 | 1,349.979 | 0.156522 | -382.036666 | -382.026322 | -382.025378 | -382.07254 | 37.901 | CC(C)(NCC#C)C#N | C#CCNC(C)(C)C#N | false | CCCCC(C)(C)CC | 122.171 | 36.5277 | 0.51138 | 2 | 1 | |
60,796 | 2.81673 | 1.10527 | 1.00029 | 1.9376 | 72.54 | -0.2507 | -0.0526 | 0.1981 | 1,248.3534 | 0.15446 | -460.18186 | -460.171425 | -460.170481 | -460.217641 | 37.039 | CC(C)(C=O)C(O)C=O | CC(C)(C=O)C(O)C=O | true | CCC(C)C(C)(C)CC | 130.143 | 31.9158 | -0.2287 | 3 | 1 | |
97,439 | 2.65189 | 0.90219 | 0.8318 | 3.2526 | 72.12 | -0.2688 | 0.006 | 0.2748 | 1,462.9984 | 0.134027 | -455.143139 | -455.133205 | -455.13226 | -455.178964 | 34.218 | CN=COCC(O)C#N | CN=COCC(O)C#N | true | CCCCCC(C)CC | 128.131 | 31.9878 | -0.45442 | 4 | 1 | |
59,572 | 3.65473 | 1.15924 | 0.97828 | 2.094 | 71.4 | -0.2448 | 0.0748 | 0.3196 | 1,237.4732 | 0.157644 | -460.135483 | -460.126706 | -460.125762 | -460.169204 | 33.07 | CC(O)C1OC2CC2O1 | CC(O)C1OC2CC2O1 | true | CC(C)C1CC2CC2C1 | C1OC2CC2O1 | 130.143 | 29.8318 | -0.119 | 3 | 1 |
233 | 7.4644 | 1.70877 | 1.47982 | 0.1156 | 65.24 | -0.2404 | 0.0633 | 0.3036 | 861.2875 | 0.140828 | -234.486176 | -234.478004 | -234.477059 | -234.519337 | 27.581 | CC#CC(C)C | CC#CC(C)C | true | CCCC(C)C | 82.146 | 28.288 | 1.6657 | 0 | 0 | |
55,547 | 4.30251 | 0.83151 | 0.75655 | 3.3257 | 75.19 | -0.2421 | -0.0318 | 0.2103 | 1,504.2636 | 0.146914 | -439.133218 | -439.124004 | -439.12306 | -439.168866 | 33.373 | NC(=O)CC(=O)C1CC1 | NC(=O)CC(=O)C1CC1 | true | CC(C)CC(C)C1CC1 | C1CC1 | 127.143 | 31.5424 | -0.1591 | 2 | 1 |
129,131 | 2.46115 | 1.93278 | 1.30373 | 5.3503 | 71.64 | -0.263 | -0.0877 | 0.1753 | 934.6856 | 0.090783 | -445.05042 | -445.04313 | -445.042185 | -445.082666 | 26.724 | N=C1N=CNN=NC1=N | N=c1nc[nH]nnc1=N | false | CC1CCCCCC1C | N=c1nc[nH]nnc1=N | 124.107 | 25.8871 | -1.84136 | 5 | 3 |
1,506 | 4.75431 | 1.62059 | 1.298 | 2.322 | 56.34 | -0.2508 | -0.0755 | 0.1753 | 909.7756 | 0.112327 | -361.755045 | -361.747226 | -361.746281 | -361.788152 | 26.294 | CCNC(=O)C=O | CCNC(=O)C=O | true | CCCC(C)CC | 101.105 | 24.7477 | -0.6786 | 2 | 1 | |
35,531 | 4.33643 | 1.047 | 0.95178 | 1.1432 | 89.14 | -0.2303 | 0.0139 | 0.2442 | 1,277.1102 | 0.159742 | -348.704723 | -348.696724 | -348.695779 | -348.737217 | 31.784 | C#CC1CC2CCC2=C1 | C#CC1C=C2CCC2C1 | false | CCC1CC2CCC2C1 | C1=C2CCC2CC1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
69,329 | 2.90779 | 1.34931 | 1.2759 | 2.2804 | 78.1 | -0.2482 | 0.0864 | 0.3345 | 1,137.2972 | 0.180261 | -424.231234 | -424.221923 | -424.220979 | -424.264529 | 35.817 | CC12COC(C)(C)C1O2 | CC1(C)OCC2(C)OC12 | false | CC1(C)CCC2(C)CC12 | C1OCC2OC12 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
117,947 | 3.19268 | 0.86347 | 0.73128 | 2.1591 | 80.82 | -0.2328 | 0.0635 | 0.2963 | 1,645.3152 | 0.19214 | -441.53018 | -441.518708 | -441.517764 | -441.56857 | 38.514 | CCCN(C)C(=O)OC | CCCN(C)C(=O)OC | true | CCCC(C)C(C)CC | 131.175 | 35.326 | 1.0946 | 2 | 0 | |
43,219 | 2.90175 | 1.86568 | 1.65248 | 3.9439 | 71.05 | -0.2301 | -0.0216 | 0.2084 | 876.7457 | 0.139372 | -417.959286 | -417.952926 | -417.951982 | -417.989755 | 26.578 | O=C1C2CNC3CN2C13 | O=C1C2CNC3CN2C13 | true | CC1C2CCC3CC2C31 | O=C1C2CNC3CN2C13 | 124.143 | 31.0797 | -1.4063 | 3 | 1 |
36,263 | 5.61983 | 1.0018 | 0.96956 | 3.2976 | 69.01 | -0.2525 | 0.0109 | 0.2635 | 1,179.3546 | 0.111948 | -416.683872 | -416.67677 | -416.675826 | -416.716056 | 26.987 | N#CCN1C2C3OC2C13 | N#CCN1C2C3OC2C31 | false | CCCC1C2C3CC2C13 | N1C2C3OC2C13 | 122.127 | 28.556 | -0.65622 | 3 | 0 |
108,800 | 3.26312 | 1.15934 | 0.89857 | 1.3064 | 66.51 | -0.2807 | -0.0307 | 0.25 | 1,253.6043 | 0.12318 | -475.075728 | -475.066922 | -475.065977 | -475.109689 | 31.108 | CC1N=C(CO)OC1=O | CC1N=C(CO)OC1=O | true | CCC1CC(C)C(C)C1 | O=C1CN=CO1 | 129.115 | 30.0748 | -0.6775 | 4 | 1 |
2,480 | 5.53978 | 2.4637 | 2.28634 | 1.9142 | 61.49 | -0.2247 | 0.0101 | 0.2348 | 648.5974 | 0.125896 | -308.473229 | -308.467332 | -308.466388 | -308.502667 | 23.054 | CC1=CC2CC1O2 | CC1=CC2CC1O2 | true | CC1CC2CC1C2 | C1=CC2CC1O2 | 96.129 | 27.035 | 1.1038 | 1 | 0 |
74,390 | 3.22792 | 1.52384 | 1.18063 | 1.9924 | 80.75 | -0.2207 | 0.0028 | 0.2235 | 1,090.7228 | 0.15812 | -385.825574 | -385.817671 | -385.816727 | -385.857426 | 31.727 | CC1=CC2(C)C3OC2C13 | CC1=CC2(C)C3OC2C13 | true | CC1CC2(C)C3CC2C13 | C1=CC2C3OC2C13 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
92,183 | 2.92776 | 1.7931 | 1.52915 | 2.0534 | 77.57 | -0.2033 | 0.08 | 0.2833 | 956.7389 | 0.173546 | -403.098788 | -403.091825 | -403.090881 | -403.129723 | 29.154 | CN1CC2OC3C2CC13 | CN1CC2OC3C2CC31 | false | CC1CC2CC3C1CC23 | C1NC2CC3C1OC23 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
62,628 | 2.17733 | 1.88148 | 1.58196 | 1.7078 | 84.62 | -0.2289 | 0.0793 | 0.3082 | 1,023.1195 | 0.193339 | -367.161416 | -367.152669 | -367.151725 | -367.193776 | 35.321 | CC12CC3C1N3C2(C)C | CC12CC3C1N3C2(C)C | true | CC1(C)C2C3CC1(C)C32 | C1C2CN3C1C23 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
30,029 | 3.2113 | 1.57929 | 1.12225 | 1.1309 | 81.37 | -0.2067 | -0.0074 | 0.1993 | 1,064.6795 | 0.138401 | -384.726042 | -384.718961 | -384.718017 | -384.757391 | 28.33 | CC1C=CC2=COC=C12 | CC1C=Cc2cocc21 | false | CC1CCC2CCCC12 | C1=Cc2cocc2C1 | 120.151 | 36.157 | 2.4099 | 1 | 0 |
48,983 | 3.47344 | 1.55491 | 1.37893 | 3.2785 | 64.63 | -0.2588 | -0.047 | 0.2118 | 936.7408 | 0.112501 | -457.749499 | -457.742516 | -457.741571 | -457.781192 | 26.967 | O=CC12OCC(O1)C=C2 | O=CC12C=CC(CO1)O2 | false | CCC12CCC(CC1)C2 | C1=CC2OCC1O2 | 126.111 | 28.76 | -0.1332 | 3 | 0 |
8,142 | 4.25215 | 1.77037 | 1.46619 | 0.9865 | 68.99 | -0.2358 | 0.0251 | 0.2609 | 907.5263 | 0.141825 | -363.878054 | -363.870469 | -363.869525 | -363.909562 | 28.805 | CC1=NC2(C)CC2O1 | CC1=NC2(C)CC2O1 | true | CC1CC2CC2(C)C1 | C1=NC2CC2O1 | 111.144 | 31.004 | 0.966 | 2 | 0 |
116,020 | 2.48369 | 1.39695 | 0.93204 | 3.6291 | 82.69 | -0.225 | -0.0476 | 0.1774 | 1,276.2331 | 0.171765 | -403.176002 | -403.167184 | -403.16624 | -403.209786 | 33.196 | CCC1NCC=CC1=O | CCC1NCC=CC1=O | true | CCC1CCCCC1C | O=C1C=CCNC1 | 125.171 | 36.2287 | 0.4935 | 2 | 1 |
56,518 | 2.66293 | 1.24112 | 1.05806 | 3.9589 | 74.81 | -0.2594 | 0.0105 | 0.2699 | 1,173.6715 | 0.132677 | -417.968867 | -417.958528 | -417.957584 | -418.003631 | 37.627 | CC(N)(C#C)C(O)C#N | C#CC(C)(N)C(O)C#N | false | CCC(C)C(C)(C)CC | 124.143 | 33.0452 | -0.77852 | 3 | 2 | |
124,427 | 3.35342 | 1.15219 | 0.98031 | 2.7506 | 66.7 | -0.3211 | -0.063 | 0.2581 | 1,169.1884 | 0.100837 | -432.840439 | -432.83245 | -432.831506 | -432.874329 | 27.963 | CC(C#N)C1=NON=C1 | CC(C#N)c1cnon1 | false | CCC(C)C1CCCC1 | c1cnon1 | 123.115 | 28.326 | 0.69668 | 4 | 0 |
12,879 | 2.77771 | 2.20807 | 1.78247 | 2.2284 | 66.85 | -0.2334 | 0.0768 | 0.3103 | 839.2166 | 0.154942 | -384.929778 | -384.922396 | -384.921451 | -384.960891 | 28.9 | CC12COCC1C2O | CC12COCC1C2O | true | CC1C2CCCC12C | C1OCC2CC12 | 114.144 | 28.4228 | 0.0136 | 2 | 1 |
25,412 | 5.14858 | 1.04396 | 0.86797 | 2.2724 | 78.89 | -0.2364 | -0.0701 | 0.1663 | 1,230.9536 | 0.101866 | -436.732236 | -436.724915 | -436.723971 | -436.764343 | 27.284 | N=C1OC=C(C=O)C=C1 | N=c1ccc(C=O)co1 | false | CCC1CCC(C)CC1 | N=c1cccco1 | 123.111 | 29.9502 | 0.57157 | 3 | 1 |
78,214 | 2.28708 | 1.60706 | 1.39722 | 1.8208 | 72.79 | -0.2256 | -0.0267 | 0.1988 | 1,033.4182 | 0.145009 | -439.043147 | -439.034064 | -439.03312 | -439.076408 | 34.086 | CN1C2C1C(C)(O)C2=O | CN1C2C(=O)C(C)(O)C21 | false | CC1C2C(C)C(C)(C)C12 | O=C1CC2NC12 | 127.143 | 30.9698 | -0.9973 | 3 | 1 |
10,654 | 2.70593 | 1.65399 | 1.28783 | 3.875 | 69.32 | -0.2487 | -0.0187 | 0.2299 | 1,014.2741 | 0.151328 | -384.937885 | -384.928925 | -384.927981 | -384.971226 | 32.511 | CCC1(CC1O)C=O | CCC1(C=O)CC1O | false | CCC1(CC)CC1C | C1CC1 | 114.144 | 29.4118 | 0.3463 | 2 | 1 |
9,168 | 3.82973 | 1.02369 | 0.82012 | 4.0128 | 74.63 | -0.2366 | 0.0379 | 0.2745 | 1,384.6757 | 0.140063 | -363.878277 | -363.868307 | -363.867363 | -363.915144 | 32.85 | CNC(=O)CC#CC | CC#CCC(=O)NC | false | CCCCC(C)CC | 111.144 | 32.1337 | 0.1458 | 1 | 1 | |
130,212 | 2.52649 | 1.8835 | 1.08075 | 2.4451 | 72.54 | -0.1921 | -0.0442 | 0.1479 | 1,021.9807 | 0.10374 | -466.202156 | -466.194419 | -466.193475 | -466.2339 | 30.227 | NC1=NNN=C(N)C1=O | Nc1n[nH]nc(N)c1=O | false | CC1CCCC(C)C1C | O=c1cn[nH]nc1 | 127.107 | 31.4775 | -1.6707 | 5 | 3 |
11,412 | 3.48988 | 1.55988 | 1.21798 | 4.2683 | 67.64 | -0.2623 | 0.0168 | 0.2791 | 1,030.014 | 0.154489 | -385.002006 | -384.994092 | -384.993148 | -385.034676 | 29.062 | CCC1CCC(=O)O1 | CCC1CCC(=O)O1 | true | CCC1CCC(C)C1 | O=C1CCCO1 | 114.144 | 29.405 | 1.102 | 2 | 0 |
86,062 | 2.24729 | 1.40144 | 0.96606 | 1.7427 | 88.98 | -0.2293 | 0.0238 | 0.2532 | 1,327.1702 | 0.204389 | -388.323066 | -388.312706 | -388.311762 | -388.357891 | 38.765 | CC1CC(C)=C(C)C1O | CC1=C(C)C(O)C(C)C1 | false | CC1CC(C)C(C)C1C | C1=CCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
48,984 | 3.21567 | 1.49182 | 1.36814 | 3.5092 | 67.26 | -0.2614 | -0.0368 | 0.2246 | 983.3699 | 0.136747 | -458.972028 | -458.964682 | -458.963738 | -459.00428 | 28.15 | O=CC12CC(CO1)CO2 | O=CC12CC(CO1)CO2 | true | CCC12CCC(CC1)C2 | C1OC2CC1CO2 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
20,753 | 7.31239 | 1.36096 | 1.15565 | 3.3847 | 60.35 | -0.3106 | -0.0885 | 0.2222 | 947.9823 | 0.072479 | -393.592991 | -393.586273 | -393.585328 | -393.624161 | 23.275 | CC1=NOC(=N1)C#N | Cc1noc(C#N)n1 | false | CCC1CCC(C)C1 | c1ncon1 | 109.088 | 23.75 | 0.2497 | 4 | 0 |
127,345 | 6.85266 | 0.84387 | 0.75492 | 4.4966 | 78.67 | -0.2123 | 0.0066 | 0.2189 | 1,459.9585 | 0.12691 | -430.281783 | -430.273371 | -430.272427 | -430.315448 | 29.69 | CN1C=NC(NC=N)=N1 | Cn1cnc(NC=N)n1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 125.135 | 33.4094 | -0.16593 | 4 | 2 |
121,619 | 3.16531 | 0.81437 | 0.6919 | 4.9214 | 73.47 | -0.2509 | 0.0247 | 0.2756 | 1,636.4079 | 0.1692 | -477.452638 | -477.442019 | -477.441075 | -477.489677 | 37.495 | CC(O)C(=O)NCCO | CC(O)C(=O)NCCO | true | CCCCC(C)C(C)C | 133.147 | 31.7763 | -1.5243 | 3 | 3 | |
19,643 | 4.81841 | 1.77344 | 1.67248 | 1.7155 | 70.43 | -0.2113 | 0.0697 | 0.281 | 844.3827 | 0.141946 | -326.60724 | -326.600365 | -326.599421 | -326.638297 | 26.749 | CCC12C3C4C(C13)N24 | CCC12C3C4C(C31)N42 | false | CCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 107.156 | 29.417 | 0.4612 | 1 | 0 |
99,609 | 2.18038 | 1.43174 | 1.0087 | 3.2569 | 75.93 | -0.2504 | 0.0266 | 0.277 | 1,236.0773 | 0.157699 | -419.189164 | -419.179306 | -419.178361 | -419.224066 | 35.412 | CNC(C#N)C1(C)CO1 | CNC(C#N)C1(C)CO1 | true | CCC(CC)C1(C)CC1 | C1CO1 | 126.159 | 32.8177 | -0.11312 | 3 | 1 |
122,618 | 3.69117 | 0.83257 | 0.7126 | 4.1398 | 69.09 | -0.2346 | 0.0094 | 0.244 | 1,540.7172 | 0.147452 | -476.221259 | -476.212022 | -476.211077 | -476.256506 | 32.421 | OCCNC1COC1=O | O=C1OCC1NCCO | false | CCCCC1CCC1C | O=C1CCO1 | 131.131 | 29.8355 | -1.5063 | 4 | 2 |
34,277 | 3.83117 | 1.52807 | 1.23399 | 3.1124 | 72.6 | -0.252 | -0.0814 | 0.1706 | 951.4438 | 0.101102 | -395.596618 | -395.589869 | -395.588925 | -395.62761 | 26.614 | N#CC12CN=C3NC1C23 | N#CC12CN=C3NC1C32 | false | CCC12CCC3CC1C32 | C1N=C2NC3C1C23 | 119.127 | 30.7617 | -0.48992 | 3 | 1 |
23,770 | 3.39784 | 2.41396 | 1.41131 | 2.6092 | 52.03 | -0.2676 | -0.076 | 0.1916 | 755.9081 | 0.060752 | -458.606402 | -458.600526 | -458.599582 | -458.636641 | 21.371 | FC1=CN=COC1=O | O=c1ocncc1F | false | CC1CCCCC1C | O=c1ccnco1 | 115.063 | 22.731 | 0.1739 | 3 | 0 |
74,885 | 2.72715 | 1.55407 | 1.11202 | 3.3125 | 83.35 | -0.2338 | -0.0444 | 0.1894 | 1,124.7834 | 0.160267 | -385.925628 | -385.917497 | -385.916553 | -385.958279 | 31.56 | CC1=CC2CC2CC1=O | CC1=CC2CC2CC1=O | true | CC1CC2CC2CC1C | O=C1C=CC2CC2C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
32,687 | 3.2565 | 1.41621 | 1.06385 | 3.924 | 74.49 | -0.2244 | 0.0254 | 0.2498 | 1,106.6658 | 0.138642 | -418.001747 | -417.994114 | -417.99317 | -418.034572 | 28.526 | OCC1CN2C=CN=C12 | OCC1Cn2ccnc21 | false | CCC1CC2CCCC12 | c1cn2c(n1)CC2 | 124.143 | 32.0538 | -0.0274 | 3 | 1 |
25,070 | 6.06167 | 0.90957 | 0.79476 | 1.131 | 64.32 | -0.2321 | 0.0046 | 0.2367 | 1,304.013 | 0.089903 | -452.812431 | -452.804653 | -452.803709 | -452.845555 | 27.69 | O=C1NC=C(CC#N)O1 | N#CCc1c[nH]c(=O)o1 | false | CCCC1CCC(C)C1 | O=c1[nH]cco1 | 124.099 | 28.6457 | 0.03398 | 3 | 1 |
95,610 | 2.37657 | 1.79029 | 1.05985 | 5.062 | 71.46 | -0.2342 | -0.0437 | 0.1905 | 1,098.422 | 0.137613 | -455.18431 | -455.175968 | -455.175023 | -455.217637 | 30.315 | CN1CCOC(=O)C1=N | CN1CCOC(=O)C1=N | true | CC1CCCC(C)C1C | N=C1NCCOC1=O | 128.131 | 31.3157 | -0.54773 | 3 | 1 |
58,390 | 2.13744 | 1.1876 | 0.79935 | 3.5756 | 79.08 | -0.2843 | -0.0011 | 0.2833 | 1,434.4938 | 0.156693 | -419.220412 | -419.20998 | -419.209036 | -419.256813 | 36.172 | CC(C)C(OC=N)C#N | CC(C)C(C#N)OC=N | false | CCCC(CC)C(C)C | 126.159 | 34.1077 | 1.15825 | 3 | 1 | |
30,949 | 2.32402 | 1.39584 | 0.92137 | 3.0461 | 73.9 | -0.1887 | 0.0374 | 0.2261 | 1,258.6053 | 0.135283 | -455.170776 | -455.161693 | -455.160749 | -455.20473 | 33.399 | CCC1=C(O)NC(=N)O1 | CCc1oc(=N)[nH]c1O | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 128.131 | 29.9562 | 0.35517 | 3 | 3 |
57,426 | 2.65187 | 1.14673 | 1.07653 | 1.8625 | 82.1 | -0.2578 | 0.0802 | 0.338 | 1,310.2837 | 0.201689 | -425.428711 | -425.417972 | -425.417028 | -425.463419 | 41.03 | CC(C)(O)C1OC1(C)C | CC(C)(O)C1OC1(C)C | true | CC(C)(C)C1CC1(C)C | C1CO1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
68,581 | 4.07443 | 1.03249 | 0.95736 | 4.93 | 77.06 | -0.2471 | 0.0308 | 0.2779 | 1,268.5581 | 0.146236 | -401.909103 | -401.900521 | -401.899577 | -401.94255 | 32.332 | CC12CC(CC#N)(C1)O2 | CC12CC(CC#N)(C1)O2 | true | CCCC12CC(C)(C1)C2 | C1C2CC1O2 | 123.155 | 31.685 | 1.22158 | 2 | 0 |
71,333 | 3.27917 | 1.43232 | 1.18628 | 2.6687 | 74.34 | -0.2359 | 0.0155 | 0.2514 | 1,051.7019 | 0.135484 | -417.917561 | -417.90986 | -417.908915 | -417.949865 | 29.463 | CC12NC3C1N(C=O)C23 | CC12NC3C1N(C=O)C32 | false | CCC1C2C3CC2(C)C13 | N1C2C3NC2C13 | 124.143 | 30.8077 | -1.0603 | 2 | 1 |
107,403 | 3.02265 | 1.18288 | 1.05424 | 1.7768 | 84.82 | -0.2499 | 0.0855 | 0.3353 | 1,293.4856 | 0.205875 | -388.305272 | -388.296012 | -388.295068 | -388.339101 | 35.825 | CCC12CC(C)CC1O2 | CCC12CC(C)CC1O2 | true | CCC12CC(C)CC1C2 | C1CC2OC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
121,460 | 3.4061 | 0.83125 | 0.70843 | 2.9632 | 76.19 | -0.2474 | 0.011 | 0.2584 | 1,595.8735 | 0.1596 | -456.322639 | -456.313089 | -456.312145 | -456.358289 | 34.003 | NC1COC1=NCCO | NC1COC1=NCCO | true | CCCCC1CCC1C | N=C1CCO1 | 130.147 | 33.3152 | -1.2653 | 4 | 2 |
40,876 | 3.43403 | 1.58168 | 1.39162 | 1.6322 | 79.28 | -0.2211 | 0.0166 | 0.2377 | 990.2941 | 0.160959 | -385.838459 | -385.831398 | -385.830454 | -385.869865 | 28.913 | C1CC2(O1)C1CC2C=C1 | C1=CC2CC1C21CCO1 | false | C1CC2(C1)C1CCC2C1 | C1=CC2CC1C21CCO1 | 122.167 | 34.037 | 1.3514 | 1 | 0 |
76,181 | 2.06898 | 1.42707 | 1.18776 | 1.5755 | 90.28 | -0.2195 | 0.0474 | 0.2669 | 1,223.563 | 0.189321 | -367.157691 | -367.146552 | -367.145608 | -367.192913 | 41.266 | CN1C(C)(C)C1(C)C#C | C#CC1(C)N(C)C1(C)C | false | CCC1(C)C(C)C1(C)C | C1CN1 | 123.199 | 39.08 | 1.1023 | 1 | 0 |
31,332 | 2.67502 | 1.25597 | 0.87145 | 2.408 | 77.69 | -0.2257 | -0.0437 | 0.182 | 1,259.6397 | 0.125105 | -437.933351 | -437.924922 | -437.923978 | -437.967242 | 30.424 | OCC1=C(NC=C1)C=O | O=Cc1[nH]ccc1CO | false | CCC1CCCC1CC | c1cc[nH]c1 | 125.127 | 32.103 | 0.3195 | 2 | 2 |
58,888 | 2.92671 | 1.21764 | 1.03104 | 0.2195 | 91.81 | -0.2528 | 0.0818 | 0.3346 | 1,316.1555 | 0.230256 | -352.371447 | -352.362086 | -352.361142 | -352.405347 | 37.214 | CC(C)C12CC1CCC2 | CC(C)C12CCCC1C2 | false | CC(C)C12CCCC1C2 | C1CC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
58,781 | 2.5907 | 1.25437 | 1.17523 | 2.982 | 79.08 | -0.2224 | 0.0682 | 0.2906 | 1,204.8937 | 0.180127 | -424.189673 | -424.179937 | -424.178993 | -424.224144 | 36.57 | CC(O)C12CC1(C)OC2 | CC(O)C12COC1(C)C2 | false | CC(C)C12CCC1(C)C2 | C1OC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
65,831 | 3.25472 | 1.15592 | 1.10998 | 3.7572 | 74.6 | -0.2497 | 0.0316 | 0.2813 | 1,155.819 | 0.136093 | -418.025085 | -418.016452 | -418.015508 | -418.058008 | 33.158 | CC1(CNC(=O)N1)C#C | C#CC1(C)CNC(=O)N1 | false | CCC1(C)CCC(C)C1 | O=C1NCCN1 | 124.143 | 33.7724 | -0.3089 | 1 | 2 |
58,290 | 2.47103 | 1.04746 | 0.93909 | 2.1817 | 71.74 | -0.2665 | 0.0515 | 0.318 | 1,364.3878 | 0.168465 | -477.476753 | -477.466073 | -477.465129 | -477.513001 | 38.589 | CC(O)C(C)OC(N)=O | CC(O)C(C)OC(N)=O | true | CC(C)CC(C)C(C)C | 133.147 | 31.8112 | -0.149 | 3 | 2 | |
129,017 | 4.15655 | 1.8602 | 1.28508 | 3.0012 | 66.44 | -0.2741 | -0.1093 | 0.1648 | 847.8448 | 0.07029 | -443.874475 | -443.869065 | -443.868121 | -443.904297 | 20.944 | N1N=NC2=NC=NC2=N1 | c1nc2nn[nH]nc-2n1 | false | C1CCC2CCCC2C1 | c1nc2nn[nH]nc-2n1 | 122.091 | 26.3897 | -0.9055 | 5 | 1 |
12,530 | 3.29779 | 1.79592 | 1.22715 | 0.6114 | 84.21 | -0.2101 | -0.0202 | 0.1899 | 1,027.1197 | 0.179045 | -311.889577 | -311.881793 | -311.880848 | -311.922071 | 30.263 | CC1CCC=CC=C1 | CC1C=CC=CCC1 | false | CC1CCCCCC1 | C1=CCCCC=C1 | 108.184 | 36.678 | 2.5287 | 0 | 0 |
94,289 | 2.89941 | 1.48301 | 1.20218 | 2.3329 | 78.26 | -0.2353 | 0.0734 | 0.3086 | 1,098.4124 | 0.171201 | -403.080267 | -403.072064 | -403.07112 | -403.11303 | 31.643 | CC1OCC11C2CCN12 | CC1OCC12C1CCN12 | false | CC1CCC12C1CCC12 | C1CN2C1C21COC1 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
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