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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
40,419 | 3.44845 | 1.32225 | 1.17244 | 0.2751 | 80.65 | -0.2158 | 0.0143 | 0.23 | 1,114.235 | 0.161242 | -382.017691 | -382.010114 | -382.00917 | -382.049896 | 30.091 | C1NC1C12CN1CC=C2 | C1=CC2(C3CN3)CN2C1 | false | C1CC2CC2(C2CC2)C1 | C1=CC2(C3CN3)CN2C1 | 122.171 | 35.2347 | -0.4176 | 2 | 1 |
21,047 | 3.955 | 1.89279 | 1.29292 | 3.1346 | 62.22 | -0.1917 | 0.0375 | 0.2292 | 896.4376 | 0.107964 | -412.052187 | -412.044376 | -412.043432 | -412.084738 | 27.832 | CN1N=C(N)OC1=N | Cn1nc(N)oc1=N | false | CC1CC(C)C(C)C1 | N=c1[nH]nco1 | 114.108 | 25.7411 | -0.92523 | 5 | 2 |
2,265 | 3.48309 | 2.66239 | 2.04795 | 0.3243 | 71.11 | -0.2419 | 0.0882 | 0.3301 | 754.1789 | 0.171696 | -273.765782 | -273.758453 | -273.757509 | -273.796444 | 28.518 | CC1CC2CC12C | CC1CC2CC12C | true | CC1CC2CC12C | C1CC2CC12 | 96.173 | 29.995 | 2.0524 | 0 | 0 |
98,408 | 2.40716 | 1.17883 | 0.9619 | 2.4825 | 87.15 | -0.2376 | -0.0079 | 0.2298 | 1,384.3634 | 0.203177 | -388.315228 | -388.304638 | -388.303694 | -388.350722 | 39.269 | CCC(=O)C1(C)CC1C | CCC(=O)C1(C)CC1C | true | CCC(C)C1(C)CC1C | C1CC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
82,021 | 2.61694 | 1.4619 | 1.33277 | 5.9102 | 65.34 | -0.2609 | 0.0079 | 0.2688 | 999.4693 | 0.112205 | -453.897545 | -453.889417 | -453.888473 | -453.930307 | 30.631 | OC1C2NC2C1(O)C#N | N#CC1(O)C(O)C2NC21 | false | CCC1(C)C(C)C2CC21 | C1CC2NC12 | 126.115 | 27.2813 | -2.04402 | 4 | 3 |
65,385 | 3.37673 | 0.94522 | 0.90098 | 2.4153 | 79.85 | -0.2416 | -0.0289 | 0.2127 | 1,373.107 | 0.157373 | -423.009352 | -423.000296 | -422.999352 | -423.04372 | 33.91 | OC1(CC1C1CC1)C=O | O=CC1(O)CC1C1CC1 | false | CCC1(C)CC1C1CC1 | C1CC1C1CC1 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
72,878 | 3.21445 | 1.20979 | 1.03071 | 4.234 | 74.34 | -0.2388 | 0.0244 | 0.2632 | 1,179.5816 | 0.146998 | -439.076041 | -439.067418 | -439.066473 | -439.110312 | 31.606 | OC12CCC1N(C2)C=O | O=CN1CC2(O)CCC12 | false | CCC1CC2(C)CCC12 | C1CC2NCC12 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
99,251 | 4.05009 | 0.82436 | 0.82068 | 2.2775 | 62.2 | -0.2485 | -0.0141 | 0.2343 | 1,430.9294 | 0.121541 | -512.201587 | -512.191628 | -512.190684 | -512.238091 | 34.118 | NC(=O)OCC(=O)CO | NC(=O)OCC(=O)CO | true | CCC(C)CCC(C)C | 133.103 | 27.6282 | -1.3569 | 4 | 2 | |
127,580 | 2.08016 | 1.67584 | 0.9923 | 1.577 | 79.69 | -0.2288 | 0.0117 | 0.2405 | 1,211.0001 | 0.159632 | -419.230461 | -419.220858 | -419.219914 | -419.265526 | 33.974 | CN1N=CC(C)=C1CO | Cc1cnn(C)c1CO | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 126.159 | 33.8678 | 0.22082 | 3 | 1 |
33,111 | 6.55862 | 0.78622 | 0.70878 | 1.1512 | 72.2 | -0.203 | 0.0347 | 0.2377 | 1,560.8347 | 0.136019 | -455.166146 | -455.157155 | -455.15621 | -455.200639 | 31.98 | COCC1=COC(N)=N1 | COCc1coc(N)n1 | false | CCCC1CCC(C)C1 | c1cocn1 | 128.131 | 31.6284 | 0.4032 | 4 | 1 |
8,591 | 5.20145 | 1.83242 | 1.74881 | 4.19 | 62.15 | -0.2687 | -0.0123 | 0.2564 | 761.2922 | 0.107651 | -382.434401 | -382.428634 | -382.42769 | -382.464109 | 23.306 | O=C1OC23CC(C2)C13 | O=C1OC23CC(C2)C13 | true | CC1CC23CC(C2)C13 | O=C1OC23CC(C2)C13 | 110.112 | 25.037 | 0.3218 | 2 | 0 |
99,483 | 2.58484 | 1.06882 | 0.83197 | 4.14 | 77.48 | -0.287 | 0.004 | 0.291 | 1,437.9511 | 0.157572 | -419.229427 | -419.219108 | -419.218164 | -419.265774 | 35.798 | CCC(C#N)C(=N)OC | CCC(C#N)C(=N)OC | true | CCC(C)C(CC)CC | 126.159 | 34.1297 | 1.15985 | 3 | 1 | |
32,612 | 4.4968 | 1.03088 | 0.90638 | 6.5239 | 85.9 | -0.2031 | -0.0171 | 0.186 | 1,312.0463 | 0.150124 | -398.168569 | -398.160304 | -398.15936 | -398.202103 | 30.772 | CCN1C=CC(=N)N=C1 | CCn1ccc(=N)nc1 | false | CCC1CCC(C)CC1 | N=c1cc[nH]cn1 | 123.159 | 33.7557 | 0.38247 | 3 | 1 |
14,855 | 3.00735 | 1.65509 | 1.17505 | 3.3894 | 61.17 | -0.2783 | -0.0029 | 0.2754 | 984.0988 | 0.118471 | -399.776233 | -399.76813 | -399.767186 | -399.809722 | 27.899 | OCC1COC1C#N | N#CC1OCC1CO | false | CCC1CCC1CC | C1COC1 | 113.116 | 25.9288 | -0.48272 | 3 | 1 |
72,112 | 2.68243 | 1.92152 | 1.49068 | 3.0775 | 71.87 | -0.2245 | -0.0153 | 0.2092 | 925.4803 | 0.13629 | -421.800746 | -421.793563 | -421.792619 | -421.832149 | 28.588 | CC12OC3CC1C3C2=O | CC12OC3CC1C3C2=O | true | CC1C2C3CC2C1(C)C3 | O=C1C2OC3CC2C13 | 124.139 | 29.882 | 0.3627 | 2 | 0 |
78,071 | 3.58892 | 1.02553 | 0.85916 | 3.8062 | 82.28 | -0.2386 | 0.0053 | 0.2439 | 1,378.3502 | 0.169552 | -403.127913 | -403.118766 | -403.117822 | -403.161796 | 34.001 | CC1C2C(C1C)N2C=O | CC1C(C)C2C1N2C=O | false | CCC1C2C(C)C(C)C12 | C1CC2NC12 | 125.171 | 33.807 | 0.4814 | 1 | 0 |
131,153 | 4.04491 | 1.55202 | 1.30092 | 2.7396 | 66.45 | -0.2532 | -0.024 | 0.2293 | 929.725 | 0.102989 | -432.805544 | -432.799055 | -432.79811 | -432.83628 | 25.524 | OC12CC1N1N=CN=C21 | OC12CC1n1ncnc12 | false | CC12CC1C1CCCC12 | c1nc2n(n1)C1CC21 | 123.115 | 27.5728 | -0.5759 | 4 | 1 |
127,233 | 5.46081 | 0.91876 | 0.84329 | 2.2452 | 84.46 | -0.2144 | 0.0264 | 0.2408 | 1,412.3804 | 0.160932 | -382.079821 | -382.071248 | -382.070304 | -382.114226 | 31.316 | CN1C=C(C=N1)C1CC1 | Cn1cc(C2CC2)cn1 | false | CC1CCC(C2CC2)C1 | c1n[nH]cc1C1CC1 | 122.171 | 35.183 | 1.2975 | 2 | 0 |
122,165 | 2.73316 | 0.84074 | 0.73454 | 0.8775 | 90.62 | -0.2414 | 0.089 | 0.3304 | 1,727.5126 | 0.226049 | -389.484884 | -389.473628 | -389.472683 | -389.521636 | 41.061 | CCCOC1(C)CC1C | CCCOC1(C)CC1C | true | CCCCC1(C)CC1C | C1CC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
89,827 | 2.78142 | 1.37159 | 1.12055 | 3.0068 | 75.11 | -0.2393 | -0.021 | 0.2182 | 1,140.4409 | 0.158369 | -423.043553 | -423.035038 | -423.034094 | -423.077031 | 32.386 | CC1CC2(CO2)CC1=O | CC1CC2(CO2)CC1=O | true | CC1CC2(CC2)CC1C | O=C1CCC2(CO2)C1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
82,566 | 3.18219 | 1.30546 | 1.13093 | 2.0907 | 81.71 | -0.2414 | 0.0725 | 0.3139 | 1,161.2862 | 0.182946 | -387.036791 | -387.028423 | -387.027479 | -387.069944 | 32.346 | CC1C2CC3(COC3)C12 | CC1C2CC3(COC3)C12 | true | CC1C2CC3(CCC3)C12 | C1C2CC3(COC3)C12 | 124.183 | 34.013 | 1.2888 | 1 | 0 |
18,155 | 4.29273 | 1.48551 | 1.39412 | 2.1527 | 71.79 | -0.2464 | 0.0237 | 0.2701 | 973.6356 | 0.141311 | -363.831217 | -363.823239 | -363.822295 | -363.863662 | 29.075 | CN=C1OC2C(C)C12 | CN=C1OC2C(C)C12 | true | CCC1CC2C(C)C12 | N=C1OC2CC12 | 111.144 | 30.886 | 0.6794 | 2 | 0 |
11,491 | 5.49201 | 1.16123 | 1.03319 | 1.9176 | 66.53 | -0.2775 | -0.0422 | 0.2353 | 1,113.1009 | 0.104877 | -382.51098 | -382.503033 | -382.502089 | -382.54434 | 28.153 | O=C(OC1CC1)C#C | C#CC(=O)OC1CC1 | false | CCC(C)CC1CC1 | C1CC1 | 110.112 | 27.947 | 0.3252 | 2 | 0 |
115,597 | 2.95255 | 0.95227 | 0.89705 | 1.7504 | 88.98 | -0.239 | 0.0755 | 0.3145 | 1,510.8347 | 0.227224 | -389.488128 | -389.477312 | -389.476368 | -389.524235 | 39.83 | CCC1OCC1(C)CC | CCC1OCC1(C)CC | true | CCC1CCC1(C)CC | C1COC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
64,905 | 2.03775 | 1.72164 | 1.10771 | 3.0897 | 73.73 | -0.242 | 0.0035 | 0.2454 | 1,085.6853 | 0.109865 | -416.75217 | -416.742863 | -416.741919 | -416.78574 | 34.628 | NC1(CC1(O)C#N)C#C | C#CC1(N)CC1(O)C#N | false | CCC1(C)CC1(C)CC | C1CC1 | 122.127 | 30.9312 | -1.02452 | 3 | 2 |
35,873 | 2.12281 | 1.7801 | 1.18087 | 4.1628 | 75.07 | -0.2812 | 0.016 | 0.2972 | 1,080.4597 | 0.148788 | -401.94916 | -401.941057 | -401.940112 | -401.982766 | 30.512 | N#CC1OCCC11CC1 | N#CC1OCCC12CC2 | false | CCC1CCCC12CC2 | C1CC2(CC2)CO1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
5,526 | 3.19732 | 1.79168 | 1.24205 | 2.9623 | 71.46 | -0.1817 | 0.0366 | 0.2183 | 990.4252 | 0.144067 | -360.087533 | -360.079285 | -360.078341 | -360.120541 | 30.022 | CCC1=C(N)N=CN1 | CCc1[nH]cnc1N | false | CCC1CCCC1C | c1c[nH]cn1 | 111.148 | 32.3781 | 0.5543 | 2 | 2 |
89,069 | 4.51496 | 0.62857 | 0.59363 | 1.3705 | 86.86 | -0.2516 | 0.0822 | 0.3338 | 1,937.9182 | 0.205082 | -388.258855 | -388.248969 | -388.248025 | -388.294643 | 36.96 | OC1CC1CCC1CC1 | OC1CC1CCC1CC1 | true | CC1CC1CCC1CC1 | C1CC1CCC1CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
59,184 | 2.62058 | 1.347 | 1.19455 | 2.2245 | 75.48 | -0.2454 | 0.056 | 0.3014 | 1,148.0168 | 0.170312 | -440.201324 | -440.192434 | -440.19149 | -440.23488 | 34.611 | CC(O)C1N2CC1(O)C2 | CC(O)C1N2CC1(O)C2 | true | CC(C)C1C2CC1(C)C2 | C1C2CN1C2 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
10,103 | 2.14092 | 1.68832 | 0.9906 | 3.8558 | 68.47 | -0.2776 | -0.0012 | 0.2763 | 1,153.9246 | 0.127047 | -383.728913 | -383.719734 | -383.71879 | -383.763612 | 31.557 | CCC(OC=O)C#C | C#CC(CC)OC=O | false | CCCC(CC)CC | 112.128 | 30.061 | 0.5712 | 2 | 0 | |
72,535 | 2.73973 | 1.7399 | 1.73356 | 2.3949 | 67.1 | -0.2436 | -0.0015 | 0.242 | 886.4955 | 0.137323 | -458.955281 | -458.948179 | -458.947235 | -458.986255 | 29.047 | OC12COC(OC1)C=C2 | OC12C=CC(OC1)OC2 | false | CC12CCC(CC1)CC2 | C1=CC2OCC1CO2 | 128.127 | 29.7818 | -0.3398 | 3 | 1 |
72,781 | 2.36521 | 1.77862 | 1.389 | 2.546 | 78.54 | -0.2308 | -0.0209 | 0.2099 | 1,005.0913 | 0.147739 | -401.92984 | -401.921708 | -401.920764 | -401.962428 | 31.208 | CC12NCC1=CCC2=O | CC12NCC1=CCC2=O | true | CC1CCC2CCC12C | O=C1CC=C2CNC12 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
127,688 | 3.09939 | 1.43617 | 0.99364 | 5.9348 | 84.05 | -0.2129 | -0.0479 | 0.165 | 1,166.9731 | 0.136252 | -414.17072 | -414.162225 | -414.161281 | -414.203977 | 31.34 | CN1N=NC(=N)C=C1C | Cc1cc(=N)nnn1C | false | CC1CCC(C)C(C)C1 | N=c1cc[nH]nn1 | 124.147 | 31.5947 | -0.39701 | 4 | 1 |
30,611 | 4.41636 | 1.03184 | 0.84078 | 4.2296 | 71.95 | -0.2416 | -0.0504 | 0.1912 | 1,287.9981 | 0.111993 | -457.797246 | -457.788996 | -457.788052 | -457.830846 | 29.388 | OCC(=O)C1=CC=CO1 | O=C(CO)c1ccco1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 126.111 | 30.1243 | 0.4546 | 3 | 1 |
119,900 | 2.54793 | 0.8564 | 0.79184 | 1.3067 | 90.04 | -0.2521 | 0.0784 | 0.3305 | 1,635.9026 | 0.226309 | -389.483755 | -389.47222 | -389.471276 | -389.52048 | 41.98 | CC1C(CCO)C1(C)C | CC1C(CCO)C1(C)C | true | CCCC1C(C)C1(C)C | C1CC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
76,741 | 2.03216 | 1.80342 | 1.15081 | 2.1887 | 78.59 | -0.2411 | 0.0794 | 0.3205 | 1,156.0985 | 0.179742 | -424.21098 | -424.201064 | -424.200119 | -424.245055 | 37.281 | CC1C(O)C2(C)OC12C | CC1C(O)C2(C)OC12C | true | CC1C(C)C2(C)CC12C | C1CC2OC12 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
47,462 | 2.78377 | 1.21985 | 0.96266 | 3.5113 | 78.39 | -0.2424 | 0.0252 | 0.2676 | 1,248.7053 | 0.148056 | -401.962408 | -401.953641 | -401.952697 | -401.996556 | 32.084 | O=C1CCCN1CC#C | C#CCN1CCCC1=O | false | CCCC1CCCC1C | O=C1CCCN1 | 123.155 | 34.647 | 0.242 | 1 | 0 |
76,521 | 2.39626 | 1.20127 | 1.18162 | 3.0545 | 85.28 | -0.2303 | -0.013 | 0.2173 | 1,238.4649 | 0.180818 | -387.099492 | -387.089842 | -387.088898 | -387.134033 | 35.621 | CC1C(C)C11CCC1=O | CC1C(C)C12CCC2=O | false | CC1CCC12C(C)C2C | O=C1CCC12CC2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
93,806 | 2.38105 | 1.51339 | 1.12021 | 2.0798 | 76.86 | -0.2604 | 0.018 | 0.2784 | 1,167.3062 | 0.171169 | -440.312562 | -440.30361 | -440.302665 | -440.346196 | 33.695 | CC1OCC(C)C(=N)O1 | CC1OCC(C)C(=N)O1 | true | CC1CCC(C)C(C)C1 | N=C1CCOCO1 | 129.159 | 33.3897 | 0.99257 | 3 | 1 |
38,263 | 2.9842 | 1.68771 | 1.36511 | 1.3509 | 81.95 | -0.2405 | 0.0913 | 0.3317 | 1,019.2027 | 0.186307 | -387.045691 | -387.038851 | -387.037907 | -387.076456 | 29.634 | C1C2CC11OCCCC21 | C1COC23CC(C2)C3C1 | false | C1CCC23CC(C2)C3C1 | C1COC23CC(C2)C3C1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
92,647 | 2.89129 | 1.34776 | 1.08876 | 1.3688 | 85.2 | -0.2401 | 0.0801 | 0.3203 | 1,213.3311 | 0.208619 | -388.291478 | -388.283227 | -388.282283 | -388.323944 | 33.252 | CC1CC2COCCC12 | CC1CC2COCCC12 | true | CC1CC2CCCCC12 | C1CC2CCC2CO1 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
21,600 | 3.64929 | 1.9764 | 1.28388 | 3.9773 | 65.28 | -0.222 | -0.0339 | 0.1882 | 864.4765 | 0.083815 | -377.472992 | -377.465965 | -377.46502 | -377.504075 | 26.254 | NC1=CON=C1C#C | C#Cc1nocc1N | false | CCC1CCCC1C | c1cnoc1 | 108.1 | 28.8504 | 0.2381 | 3 | 1 |
80,222 | 2.29157 | 1.57576 | 1.20996 | 5.584 | 67.65 | -0.2654 | -0.0424 | 0.223 | 1,054.7692 | 0.110518 | -457.767731 | -457.759484 | -457.758539 | -457.800906 | 29.599 | CC1C2OC(=O)C12C=O | CC1C2OC(=O)C12C=O | true | CCC12C(C)CC1C2C | O=C1OC2CC12 | 126.111 | 27.541 | -0.2532 | 3 | 0 |
46,009 | 4.92166 | 0.99293 | 0.83464 | 0.8022 | 75.07 | -0.2603 | -0.0525 | 0.2078 | 1,276.1693 | 0.114431 | -416.871795 | -416.863786 | -416.862842 | -416.905259 | 28.819 | O=C1CC=C(CN1)C#N | N#CC1=CCC(=O)NC1 | false | CCC1CCC(C)CC1 | O=C1CC=CCN1 | 122.127 | 31.3227 | -0.04372 | 2 | 1 |
63,618 | 2.84079 | 1.18307 | 1.00134 | 2.6229 | 75.31 | -0.2464 | -0.0773 | 0.1691 | 1,242.9918 | 0.144253 | -439.096788 | -439.087052 | -439.086108 | -439.131568 | 34.568 | CC1(C)CN1C(=O)C=O | CC1(C)CN1C(=O)C=O | true | CCC(C)C1CC1(C)C | C1CN1 | 127.143 | 31.856 | -0.1939 | 2 | 0 |
19,786 | 2.83039 | 2.47747 | 1.73222 | 0.3628 | 76.56 | -0.2404 | 0.0792 | 0.3196 | 849.9883 | 0.179418 | -311.851812 | -311.844858 | -311.843913 | -311.882413 | 28.896 | CC1C2CC2C2CC12 | CC1C2CC2C2CC12 | true | CC1C2CC2C2CC12 | C1C2CC2C2CC12 | 108.184 | 32.358 | 1.9083 | 0 | 0 |
18,488 | 4.97536 | 1.35229 | 1.20394 | 5.266 | 68.3 | -0.2473 | 0.031 | 0.2783 | 995.6672 | 0.131707 | -342.748744 | -342.741575 | -342.740631 | -342.780626 | 26.705 | N#CCC1CC2CN12 | N#CCC1CC2CN12 | true | CCCC1CC2CC12 | C1CN2CC12 | 108.144 | 29.129 | 0.35658 | 2 | 0 |
36,162 | 3.56434 | 1.21879 | 1.11375 | 0.5798 | 85.2 | -0.2573 | 0.0559 | 0.3132 | 1,156.7016 | 0.158789 | -348.646583 | -348.638718 | -348.637774 | -348.679183 | 31.292 | C#CCC12CC3C1CC23 | C#CCC12CC3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3CC2C13 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
106,105 | 2.95408 | 1.37648 | 1.15752 | 1.5864 | 78.42 | -0.2372 | 0.0732 | 0.3104 | 1,142.0251 | 0.171532 | -403.082115 | -403.073722 | -403.072778 | -403.115172 | 32.457 | CC1C2CC3N1C23CO | CC1C2CC3N1C23CO | true | CCC12C3CC1C2C3C | C1C2CN3C1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
53,662 | 4.76012 | 0.58384 | 0.56147 | 1.2968 | 88.5 | -0.2406 | 0.0574 | 0.2979 | 2,041.4621 | 0.179607 | -387.054659 | -387.043873 | -387.042929 | -387.092262 | 38.23 | CC#CCCC1(O)CC1 | CC#CCCC1(O)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 124.183 | 36.8678 | 1.3148 | 1 | 1 |
29,587 | 2.98671 | 1.30633 | 0.96312 | 1.6901 | 72.01 | -0.1948 | 0.0358 | 0.2306 | 1,176.865 | 0.124609 | -437.885268 | -437.876939 | -437.875995 | -437.918793 | 30.674 | OC1=CNC=C1C1CO1 | Oc1c[nH]cc1C1CO1 | false | CC1CCCC1C1CC1 | c1cc(C2CO2)c[nH]1 | 125.127 | 31.1505 | 0.7916 | 2 | 2 |
94,518 | 2.79043 | 1.23018 | 1.04596 | 2.3984 | 70.24 | -0.2687 | -0.0959 | 0.1728 | 1,161.2904 | 0.122633 | -437.883589 | -437.874625 | -437.87368 | -437.918701 | 31.042 | CC1OCC1C(=O)C#N | CC1OCC1C(=O)C#N | true | CCC(C)C1CCC1C | C1COC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
82,920 | 2.91936 | 1.42521 | 1.17793 | 1.1696 | 78.77 | -0.2212 | 0.074 | 0.2952 | 1,139.9897 | 0.170608 | -403.121655 | -403.113328 | -403.112384 | -403.154017 | 32.749 | CC1C2N1CC1OC21C | CC1C2N1CC1OC12C | false | CC1C2CC3CC3(C)C12 | C1C2OC2C2CN12 | 125.171 | 33.234 | 0.2302 | 2 | 0 |
85,356 | 2.89674 | 1.42844 | 1.10786 | 1.284 | 69.82 | -0.2544 | -0.0994 | 0.155 | 1,062.5103 | 0.112587 | -457.805641 | -457.797717 | -457.796773 | -457.838558 | 29.334 | OC1CC(=O)C=CC1=O | O=C1C=CC(=O)C(O)C1 | false | CC1CCC(C)C(C)C1 | O=C1C=CC(=O)CC1 | 126.111 | 29.7778 | -0.5546 | 3 | 1 |
103,457 | 2.48841 | 1.35648 | 1.13652 | 1.3592 | 78.98 | -0.2295 | 0.0721 | 0.3015 | 1,183.4026 | 0.180979 | -424.188003 | -424.178397 | -424.177453 | -424.221793 | 36.818 | CC1(CO)C2CCC12O | CC1(CO)C2CCC21O | false | CCC1(C)C2CCC21C | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
41,352 | 2.70182 | 1.84503 | 1.6549 | 1.5203 | 80.82 | -0.2286 | 0.0765 | 0.3051 | 947.411 | 0.186542 | -387.057025 | -387.050301 | -387.049357 | -387.087592 | 29.339 | C1CC23CCC(CO2)C13 | C1CC23CCC2C1CO3 | false | C1CC23CCC1C2CC3 | C1CC23CCC2C1CO3 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
29,355 | 2.05343 | 1.90006 | 0.98864 | 3.6589 | 72.29 | -0.1956 | 0.0005 | 0.1961 | 1,104.3534 | 0.102304 | -432.910077 | -432.901708 | -432.900764 | -432.94279 | 31.298 | NC1=COC(N)=C1C#N | N#Cc1c(N)coc1N | false | CCC1C(C)CCC1C | c1ccoc1 | 123.115 | 32.2478 | 0.31568 | 4 | 2 |
133,816 | 3.0711 | 2.37481 | 1.6604 | 2.1354 | 78.01 | -0.1648 | -0.0469 | 0.1179 | 793.5666 | 0.114794 | -416.726083 | -416.720091 | -416.719147 | -416.756053 | 25.163 | N1C2C3OC4C3C1=NC24 | N1=C2NC3C1C1OC3C21 | false | C1C2CC3C1C1CC3C21 | N1=C2NC3C1C1OC3C21 | 122.127 | 30.2977 | -0.8639 | 3 | 1 |
39,249 | 2.79826 | 1.75602 | 1.27799 | 0.1814 | 88.06 | -0.2138 | 0.0288 | 0.2425 | 1,048.6709 | 0.18611 | -349.971032 | -349.96385 | -349.962906 | -350.002342 | 30.167 | C1C2CCC3CC=CC123 | C1=CC23CC2CCC3C1 | false | C1CC2CCC3CC23C1 | C1=CC23CC2CCC3C1 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
124,878 | 3.69494 | 1.24805 | 1.04242 | 2.8447 | 74.18 | -0.2381 | 0.0022 | 0.2404 | 1,147.9279 | 0.137827 | -414.165268 | -414.157371 | -414.156427 | -414.198135 | 29.76 | CC1(CN1)C1=CNN=N1 | CC1(c2c[nH]nn2)CN1 | false | CC1(C2CCCC2)CC1 | c1[nH]nnc1C1CN1 | 124.147 | 31.7374 | -0.3769 | 3 | 2 |
95,419 | 3.14591 | 1.19338 | 0.96105 | 5.6327 | 79.78 | -0.2409 | -0.031 | 0.2099 | 1,237.6479 | 0.149289 | -398.162053 | -398.153376 | -398.152432 | -398.195576 | 32.206 | CC1CCN=C(N1)C#N | CC1CCN=C(C#N)N1 | false | CCC1CCCC(C)C1 | C1=NCCCN1 | 123.159 | 35.1297 | 0.29028 | 3 | 1 |
55,905 | 4.00981 | 0.78803 | 0.7363 | 3.562 | 70.89 | -0.2462 | -0.0426 | 0.2036 | 1,506.129 | 0.135167 | -455.159163 | -455.149903 | -455.148958 | -455.194584 | 32.965 | NC(=O)CC1NC1C=O | NC(=O)CC1NC1C=O | true | CCC1CC1CC(C)C | C1CN1 | 128.131 | 30.5871 | -1.5989 | 3 | 2 |
36,757 | 6.59287 | 0.49607 | 0.46404 | 4.4052 | 86.48 | -0.258 | -0.041 | 0.217 | 2,171.555 | 0.097725 | -399.480525 | -399.47097 | -399.470026 | -399.516334 | 32.323 | C#CC#CCOCC#N | C#CC#CCOCC#N | true | CCCCCCCCC | 119.123 | 33.041 | 0.16318 | 2 | 0 | |
125,510 | 4.09128 | 1.01412 | 0.90106 | 2.3146 | 73.28 | -0.2805 | -0.0237 | 0.2568 | 1,291.8895 | 0.111952 | -412.943548 | -412.934929 | -412.933985 | -412.978453 | 29.809 | CC1=NN(CC#C)N=N1 | C#CCn1nnc(C)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 122.131 | 31.387 | -0.38528 | 4 | 0 |
112,933 | 6.17888 | 0.59366 | 0.57104 | 0.1583 | 97.11 | -0.2358 | 0.0578 | 0.2937 | 2,052.4379 | 0.204339 | -351.132263 | -351.121539 | -351.120594 | -351.170058 | 38.056 | CCC1CC(C1)C#CC | CC#CC1CC(CC)C1 | false | CCCC1CC(CC)C1 | C1CCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
69,426 | 4.70645 | 0.92808 | 0.84214 | 3.516 | 73.33 | -0.231 | 0.0219 | 0.2529 | 1,329.0524 | 0.1352 | -417.958636 | -417.950238 | -417.949294 | -417.991997 | 31.543 | OC12CC1N(CC#N)C2 | N#CCN1CC2(O)CC12 | false | CCCC1CC2(C)CC12 | C1NC2CC12 | 124.143 | 30.5408 | -0.67102 | 3 | 1 |
8,102 | 2.89524 | 2.0872 | 1.53387 | 4.1795 | 68.81 | -0.2402 | -0.0057 | 0.2345 | 888.031 | 0.140856 | -363.856737 | -363.848802 | -363.847857 | -363.888647 | 29.796 | CC1N2C(=O)CC12C | CC1N2C(=O)CC12C | true | CC1CC2(C)C(C)C12 | O=C1CC2CN12 | 111.144 | 29.33 | 0.3795 | 1 | 0 |
133,372 | 3.133 | 1.48223 | 1.00699 | 3.9993 | 61.61 | -0.2258 | -0.0718 | 0.154 | 1,047.0526 | 0.078889 | -510.125406 | -510.118229 | -510.117284 | -510.15708 | 27.114 | NC1=NNC(=O)C(F)=N1 | Nc1n[nH]c(=O)c(F)n1 | false | CC1CCC(C)C(C)C1 | O=c1cncn[nH]1 | 130.082 | 27.0231 | -1.1138 | 4 | 2 |
60,630 | 2.83342 | 1.1168 | 0.92844 | 4.484 | 72.25 | -0.2395 | 0.0154 | 0.2549 | 1,296.7042 | 0.158962 | -456.337856 | -456.32838 | -456.327436 | -456.372833 | 34.481 | CN1CC1C([NH3+])C([O-])=O | CN1CC1C([NH3+])C(=O)[O-] | false | CC(C)C(C)C1CC1C | C1CN1 | 130.147 | 28.1011 | -3.3392 | 3 | 1 |
56,466 | 3.45006 | 0.94365 | 0.80987 | 3.8558 | 71.02 | -0.2728 | -0.0657 | 0.2071 | 1,366.6153 | 0.120904 | -437.921007 | -437.911185 | -437.910241 | -437.957396 | 33.114 | CC(C#N)C(=O)CC=O | CC(C#N)C(=O)CC=O | true | CCCC(C)C(C)CC | 125.127 | 30.465 | 0.30418 | 3 | 0 | |
108,427 | 2.67435 | 1.52841 | 1.18863 | 2.3081 | 75.3 | -0.2392 | 0.0129 | 0.252 | 1,081.3429 | 0.160094 | -423.00946 | -423.001321 | -423.000377 | -423.042248 | 31.151 | OCC12COC1C=CC2 | OCC12CC=CC1OC2 | false | CCC12CCCC1CC2 | C1=CC2OCC2C1 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
43,255 | 3.47514 | 1.72789 | 1.4934 | 4.8255 | 70.84 | -0.242 | -0.0724 | 0.1697 | 877.583 | 0.11525 | -416.744316 | -416.738111 | -416.737167 | -416.774795 | 25.414 | O=C1C=C2NCC3C2N13 | O=C1C=C2NCC3C2N13 | true | CC1CC2CCC3C1C23 | O=C1C=C2NCC3C2N13 | 122.127 | 30.5077 | -0.9335 | 2 | 1 |
112,150 | 2.62862 | 1.49494 | 1.2512 | 3.3831 | 60.12 | -0.2863 | -0.062 | 0.2243 | 1,014.2634 | 0.101148 | -510.998405 | -510.990583 | -510.989639 | -511.031486 | 28.231 | OCC1OC(=N)C(=O)O1 | N=C1OC(CO)OC1=O | false | CCC1CC(C)C(C)C1 | N=C1OCOC1=O | 131.087 | 25.7775 | -1.14453 | 5 | 2 |
110,789 | 2.46886 | 1.36772 | 1.17228 | 2.2434 | 74.73 | -0.2389 | -0.0151 | 0.2238 | 1,130.6381 | 0.159553 | -423.037806 | -423.029364 | -423.02842 | -423.071394 | 32.034 | OCC1C2CC(=O)CC12 | O=C1CC2C(CO)C2C1 | false | CCC1C2CC(C)CC12 | O=C1CC2CC2C1 | 126.155 | 31.7968 | 0.2038 | 2 | 1 |
126,231 | 1.88974 | 1.74847 | 0.97721 | 2.9834 | 79.08 | -0.1895 | 0.0447 | 0.2342 | 1,227.6389 | 0.160583 | -415.411777 | -415.401855 | -415.400911 | -415.446909 | 36.027 | CCC1=C(N)NN=C1N | CCc1c(N)n[nH]c1N | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 126.163 | 36.7905 | 0.1365 | 3 | 3 |
50,552 | 2.78577 | 1.36662 | 1.24561 | 3.0532 | 75.17 | -0.2384 | -0.0222 | 0.2161 | 1,096.8603 | 0.158801 | -423.021258 | -423.012817 | -423.011873 | -423.055215 | 31.329 | O=CC1CC2(CC2)CO1 | O=CC1CC2(CC2)CO1 | true | CCC1CCC2(CC2)C1 | C1CC2(CC2)CO1 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
82,017 | 2.6173 | 1.45189 | 1.32544 | 1.7319 | 66.14 | -0.246 | -0.0022 | 0.2438 | 1,005.3849 | 0.111523 | -453.897295 | -453.888849 | -453.887905 | -453.930132 | 31.378 | NC1C2OC2C1(O)C#N | N#CC1(O)C(N)C2OC21 | false | CCC1(C)C(C)C2CC21 | C1CC2OC12 | 126.115 | 27.1992 | -1.65062 | 4 | 2 |
36,707 | 4.46893 | 0.79985 | 0.76487 | 1.2897 | 83.43 | -0.2407 | 0.0275 | 0.2682 | 1,530.2012 | 0.157869 | -385.851584 | -385.842575 | -385.84163 | -385.886527 | 33.153 | C#CCOC1CC=CC1 | C#CCOC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
43,427 | 3.08806 | 1.50666 | 1.01261 | 2.7945 | 65.21 | -0.2733 | -0.1299 | 0.1434 | 1,044.8281 | 0.078729 | -472.707137 | -472.70007 | -472.699126 | -472.739151 | 25.893 | O=C1NC(=O)C(=O)C=C1 | O=C1C=CC(=O)C(=O)N1 | false | CC1CCC(C)C(C)C1 | O=C1C=CC(=O)C(=O)N1 | 125.083 | 27.2967 | -1.2319 | 3 | 1 |
60,381 | 3.21436 | 0.85298 | 0.75544 | 2.5462 | 86.65 | -0.2333 | 0.0765 | 0.3098 | 1,646.3452 | 0.215092 | -405.528974 | -405.518059 | -405.517115 | -405.565621 | 39.899 | CC(C)OCC1(C)CN1 | CC(C)OCC1(C)CN1 | true | CC(C)CCC1(C)CC1 | C1CN1 | 129.203 | 37.4957 | 0.7733 | 2 | 1 |
86,318 | 1.93992 | 1.5858 | 0.99268 | 3.6661 | 84.16 | -0.2318 | 0.0291 | 0.2609 | 1,285.6605 | 0.192392 | -404.38604 | -404.375719 | -404.374775 | -404.421603 | 37.311 | CC1CC(C)N1C(C)=O | CC(=O)N1C(C)CC1C | false | CC(C)C1C(C)CC1C | C1CNC1 | 127.187 | 36.061 | 1.0156 | 1 | 0 |
62,414 | 2.36982 | 1.60545 | 1.38372 | 5.1483 | 70.6 | -0.2675 | -0.0535 | 0.214 | 993.2034 | 0.111359 | -416.783846 | -416.775671 | -416.774727 | -416.816519 | 30.069 | CC1(C#N)N2CC2C1=O | CC1(C#N)C(=O)C2CN21 | false | CCC1(C)C(C)C2CC21 | O=C1CN2CC12 | 122.127 | 29.519 | -0.46442 | 3 | 0 |
112,671 | 3.39273 | 1.07923 | 0.85895 | 4.702 | 76.65 | -0.2442 | 0.0574 | 0.3017 | 1,386.5782 | 0.171216 | -440.349466 | -440.340031 | -440.339087 | -440.384202 | 33.661 | CCC1CN(C)C(=O)O1 | CCC1CN(C)C(=O)O1 | true | CCC1CC(C)C(C)C1 | O=C1NCCO1 | 129.159 | 33.19 | 0.847 | 2 | 0 |
41,924 | 2.36797 | 2.22025 | 1.83608 | 1.3033 | 69.82 | -0.2213 | 0.0789 | 0.3001 | 856.9324 | 0.151547 | -439.060025 | -439.053349 | -439.052405 | -439.091102 | 26.766 | C1OC2CN3C1C3CO2 | C1OC2CN3C1C3CO2 | true | C1CC2C3CCC1CC23 | C1OC2CN3C1C3CO2 | 127.143 | 29.974 | -0.5743 | 3 | 0 |
91,727 | 2.53067 | 1.68227 | 1.50929 | 4.2324 | 70.42 | -0.2318 | 0.0314 | 0.2632 | 960.0649 | 0.150976 | -439.132111 | -439.124847 | -439.123903 | -439.163586 | 29.457 | OC1CC2CC1NC2=O | O=C1NC2CC1CC2O | false | CC1CC2CC1CC2C | O=C1NC2CCC1C2 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
29,985 | 3.2881 | 1.64194 | 1.11025 | 3.3714 | 82.5 | -0.1885 | -0.0062 | 0.1823 | 1,065.2566 | 0.138641 | -380.911466 | -380.904029 | -380.903085 | -380.943437 | 28.459 | CN1C=NC2=C1C=CC2 | Cn1cnc2c1C=CC2 | false | CC1CCC2CCCC12 | C1=Cc2[nH]cnc2C1 | 120.155 | 35.946 | 0.9894 | 2 | 0 |
74,666 | 3.66526 | 1.52788 | 1.45766 | 2.2984 | 68.3 | -0.2164 | 0.0618 | 0.2782 | 933.2333 | 0.12745 | -434.034576 | -434.027865 | -434.026921 | -434.06544 | 27.452 | NC1=NC2C3NC3C2O1 | NC1=NC2C3NC3C2O1 | true | CC1CC2C(C1)C1CC21 | C1=NC2C3NC3C2O1 | 125.131 | 30.9951 | -1.5775 | 4 | 2 |
33,607 | 5.20008 | 1.30513 | 1.29266 | 2.006 | 80.54 | -0.2269 | 0.0216 | 0.2485 | 1,000.6569 | 0.125106 | -363.490285 | -363.483703 | -363.482759 | -363.521014 | 27.268 | C#CC12C3C4CC(C14)N23 | C#CC12C3C4CC3N1C42 | false | CCC12C3C4CC3C1C42 | C1C2C3C1N1C2C31 | 117.151 | 32.576 | 0.0745 | 1 | 0 |
52,596 | 2.02377 | 1.1106 | 0.91609 | 2.1202 | 85.92 | -0.2446 | 0.011 | 0.2556 | 1,386.8777 | 0.119425 | -363.491164 | -363.480415 | -363.479471 | -363.527974 | 37.802 | CC#CC(N)(C#C)C#C | C#CC(N)(C#C)C#CC | false | CCCC(C)(CC)CC | 117.151 | 38.0344 | -0.0264 | 1 | 1 | |
113,014 | 4.65046 | 0.78449 | 0.72221 | 3.1114 | 86.29 | -0.2414 | -0.0251 | 0.2162 | 1,609.0112 | 0.181927 | -387.118208 | -387.108824 | -387.10788 | -387.153456 | 34.282 | CCC1CC(C=O)C=C1 | CCC1C=CC(C=O)C1 | false | CCC1CCC(CC)C1 | C1=CCCC1 | 124.183 | 37.092 | 1.7876 | 1 | 0 |
107,302 | 2.747 | 1.23277 | 1.03092 | 1.3181 | 84.46 | -0.2193 | 0.0245 | 0.2438 | 1,262.1609 | 0.182622 | -387.094313 | -387.085391 | -387.084447 | -387.127646 | 34.678 | CC1=CC2CC2(CO)C1 | CC1=CC2CC2(CO)C1 | true | CCC12CC(C)CC1C2 | C1=CC2CC2C1 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
60,785 | 2.22249 | 1.33044 | 0.86398 | 1.6942 | 68.82 | -0.2854 | -0.0646 | 0.2209 | 1,242.8077 | 0.097351 | -436.656592 | -436.647322 | -436.646378 | -436.691258 | 32.481 | OC(C=O)C(C#C)C#N | C#CC(C#N)C(O)C=O | false | CCC(C)C(CC)CC | 123.111 | 30.0068 | -0.68082 | 3 | 1 | |
11,305 | 3.71112 | 1.47058 | 1.38529 | 3.1893 | 68.03 | -0.2389 | -0.0226 | 0.2162 | 985.0686 | 0.153266 | -384.956558 | -384.948399 | -384.947455 | -384.989804 | 29.233 | CC1COC(C1)C=O | CC1COC(C=O)C1 | false | CCC1CCC(C)C1 | C1CCOC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
112,629 | 2.61874 | 1.0769 | 0.86108 | 1.2791 | 89.21 | -0.2145 | 0.0397 | 0.2542 | 1,449.2469 | 0.204758 | -388.317031 | -388.306763 | -388.305819 | -388.352221 | 37.971 | CC1=C(C)CC(CO)C1 | CC1=C(C)CC(CO)C1 | true | CCC1CC(C)C(C)C1 | C1=CCCC1 | 126.199 | 38.1838 | 1.7251 | 1 | 1 |
23,225 | 3.39645 | 1.31175 | 1.11518 | 1.8551 | 74.72 | -0.2406 | 0.0065 | 0.247 | 1,110.6065 | 0.149218 | -439.036945 | -439.029345 | -439.028401 | -439.069135 | 29.94 | ON=C1CCC2CC1O2 | ON=C1CCC2CC1O2 | true | CCC1CCC2CC1C2 | N=C1CCC2CC1O2 | 127.143 | 31.7335 | 0.7679 | 3 | 1 |
118,025 | 2.72586 | 0.97561 | 0.74979 | 5.3846 | 72.36 | -0.2508 | 0.0287 | 0.2795 | 1,473.8453 | 0.158653 | -456.343726 | -456.333569 | -456.332625 | -456.379219 | 36.727 | NC(C#N)C(O)CCO | N#CC(N)C(O)CCO | false | CCCC(C)C(C)CC | 130.147 | 31.298 | -1.41942 | 4 | 3 | |
37,736 | 3.41261 | 1.88132 | 1.47392 | 1.3465 | 78.48 | -0.2355 | 0.0949 | 0.3304 | 918.9765 | 0.16242 | -385.814696 | -385.808416 | -385.807472 | -385.84491 | 27.128 | C1C2C3C4OCCC13C24 | C1CC23CC4C2C(O1)C43 | false | C1CC2C3C4CC3(C1)C24 | C1CC23CC4C2C(O1)C43 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
90,040 | 2.10187 | 1.54913 | 1.02823 | 2.9119 | 78.55 | -0.2366 | -0.0113 | 0.2253 | 1,205.0244 | 0.158339 | -423.063123 | -423.054139 | -423.053195 | -423.096984 | 33.744 | CC12CC3(CC(O)C13)O2 | CC12CC3(CC(O)C13)O2 | true | CC1CC23CC(C)(C2)C13 | C1CC23CC(O2)C13 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
79,539 | 2.42726 | 1.71311 | 1.20632 | 0.7857 | 86.7 | -0.2349 | 0.0406 | 0.2755 | 1,080.6475 | 0.158682 | -348.680625 | -348.672372 | -348.671427 | -348.712991 | 32.938 | CC1C2C3CC3(C#C)C12 | C#CC12CC1C1C(C)C12 | false | CCC12CC1C1C(C)C12 | C1C2C1C1CC21 | 118.179 | 35.517 | 1.5216 | 0 | 0 |
30,859 | 2.45216 | 1.39073 | 0.93293 | 2.5533 | 70.01 | -0.1868 | 0.0363 | 0.2231 | 1,228.9222 | 0.12473 | -471.22873 | -471.219773 | -471.218829 | -471.262429 | 32.91 | CNC1=C(O)N=C(N)O1 | CNc1oc(N)nc1O | false | CCC1CC(C)CC1C | c1cocn1 | 129.119 | 32.1269 | 0.0041 | 5 | 3 |
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