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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
35,216 | 3.82989 | 1.15795 | 1.00218 | 3.9837 | 74.47 | -0.2602 | -0.0034 | 0.2568 | 1,166.3986 | 0.124288 | -400.751725 | -400.74393 | -400.742986 | -400.784811 | 29.073 | N#CC1OC11CC=CC1 | N#CC1OC12CC=CC2 | false | CCC1CC12CCCC2 | C1=CCC2(C1)CO2 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
6,555 | 3.05627 | 1.5854 | 1.42621 | 1.1225 | 74.98 | -0.2198 | 0.0675 | 0.2873 | 1,017.1286 | 0.186 | -366.227436 | -366.217789 | -366.216844 | -366.26118 | 36.196 | CN1CC1C(C)(C)O | CN1CC1C(C)(C)O | true | CC1CC1C(C)(C)C | C1CN1 | 115.176 | 32.7158 | 0.0713 | 2 | 1 |
124,914 | 2.00438 | 1.88857 | 0.9793 | 1.9077 | 81.76 | -0.1996 | 0.0088 | 0.2085 | 1,158.4619 | 0.124341 | -396.93379 | -396.924637 | -396.923693 | -396.967864 | 33.661 | CC1=C(C#C)C(N)=NN1 | C#Cc1c(N)n[nH]c1C | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 121.143 | 35.6721 | 0.28162 | 2 | 2 |
114,854 | 4.29812 | 1.03477 | 0.89898 | 3.4554 | 80.87 | -0.2472 | 0.0193 | 0.2664 | 1,341.696 | 0.172093 | -403.134079 | -403.125845 | -403.124901 | -403.167042 | 31.632 | CCC1CC2COC2=N1 | CCC1CC2COC2=N1 | true | CCC1CC2CCC2C1 | C1CC2COC2=N1 | 125.171 | 35.573 | 1.2136 | 2 | 0 |
125,154 | 3.0922 | 1.32357 | 0.99893 | 2.9147 | 73.95 | -0.2473 | -0.0413 | 0.2061 | 1,166.3718 | 0.124294 | -434.025313 | -434.017121 | -434.016177 | -434.059037 | 29.298 | CC1=C(ON=N1)C1CN1 | Cc1nnoc1C1CN1 | false | CC1CCCC1C1CC1 | c1nnoc1C1CN1 | 125.131 | 29.7787 | 0.02232 | 4 | 1 |
116,410 | 2.846 | 1.31058 | 0.96574 | 2.8374 | 72.44 | -0.2292 | -0.0268 | 0.2024 | 1,229.0673 | 0.158819 | -460.167021 | -460.158192 | -460.157248 | -460.200795 | 32.348 | COC1CCOCC1=O | COC1CCOCC1=O | true | CCC1CCCCC1C | O=C1CCCOC1 | 130.143 | 31.24 | -0.0092 | 3 | 0 |
59,401 | 2.83571 | 1.02021 | 0.96736 | 5.1751 | 76.63 | -0.2537 | 0.0336 | 0.2873 | 1,321.7313 | 0.158024 | -419.198959 | -419.189038 | -419.188093 | -419.233546 | 36.839 | CC(O)C1CC1(N)C#N | CC(O)C1CC1(N)C#N | true | CCC1(C)CC1C(C)C | C1CC1 | 126.159 | 32.3192 | -0.39182 | 3 | 2 |
83,722 | 2.68789 | 1.65751 | 1.23037 | 3.5632 | 71.32 | -0.2477 | 0.0217 | 0.2695 | 1,031.2851 | 0.150158 | -439.119692 | -439.112068 | -439.111124 | -439.151892 | 29.945 | OC1C2CCC2NC1=O | O=C1NC2CCC2C1O | false | CC1CC2CCC2C1C | O=C1CC2CCC2N1 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
122,613 | 3.76729 | 0.72658 | 0.63831 | 4.6667 | 71.97 | -0.2687 | 0.0092 | 0.2779 | 1,710.3306 | 0.158532 | -460.182959 | -460.173422 | -460.172478 | -460.218632 | 33.318 | OCCCC1COC1=O | O=C1OCC1CCCO | false | CCCCC1CCC1C | O=C1CCO1 | 130.143 | 30.7688 | -0.0681 | 3 | 1 |
37,430 | 3.00738 | 1.8333 | 1.50415 | 1.3376 | 70.45 | -0.2457 | 0.0244 | 0.2701 | 903.9117 | 0.139379 | -417.963605 | -417.95693 | -417.955986 | -417.994767 | 26.541 | C1C2C3OC=NCC3N12 | C1=NCC2C(O1)C1CN21 | false | C1CCC2C(C1)C1CC21 | C1=NCC2C(O1)C1CN21 | 124.143 | 32.514 | -0.5201 | 3 | 0 |
10,459 | 2.95103 | 1.57604 | 1.17642 | 2.5512 | 67.92 | -0.2468 | -0.0299 | 0.2169 | 1,010.7874 | 0.11626 | -362.602408 | -362.594093 | -362.593149 | -362.636 | 29.627 | O=CCC1(CN1)C#C | C#CC1(CC=O)CN1 | false | CCCC1(CC)CC1 | C1CN1 | 109.128 | 30.2477 | -0.4494 | 2 | 1 |
66,925 | 2.2488 | 1.92671 | 1.5135 | 1.8393 | 74.13 | -0.2273 | 0.0676 | 0.2948 | 972.1083 | 0.158107 | -422.969856 | -422.961556 | -422.960612 | -423.001832 | 33.601 | CC1(O)C2CC3C2C13O | CC1(O)C2CC3C2C31O | false | CC1(C)C2CC3C2C31C | C1C2CC3C1C23 | 126.155 | 30.6606 | -0.252 | 2 | 2 |
73,215 | 2.09119 | 1.84743 | 1.36359 | 2.7494 | 81.24 | -0.2313 | -0.0144 | 0.2169 | 1,063.9668 | 0.183286 | -387.123147 | -387.11468 | -387.113736 | -387.156196 | 33.034 | CC12CCC1CCC2=O | CC12CCC1CCC2=O | true | CC1CCC2CCC12C | O=C1CCC2CCC12 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
116,754 | 4.91534 | 0.65843 | 0.58702 | 3.7384 | 78.09 | -0.2349 | 0.0256 | 0.2606 | 1,875.5762 | 0.156429 | -456.330351 | -456.319537 | -456.318592 | -456.368553 | 35.81 | COC=NCC(=N)OC | COC=NCC(=N)OC | true | CCCCCC(C)CC | 130.147 | 35.1037 | 0.28477 | 4 | 1 | |
61,107 | 2.42666 | 1.25502 | 1.02451 | 1.6415 | 78.81 | -0.2618 | 0.0037 | 0.2655 | 1,195.7356 | 0.10645 | -383.36644 | -383.356342 | -383.355398 | -383.401139 | 36.924 | OC(CC#C)(C#C)C#C | C#CCC(O)(C#C)C#C | false | CCCC(C)(CC)CC | 118.135 | 36.0658 | 0.0072 | 1 | 1 | |
30,661 | 3.08555 | 1.236 | 0.99988 | 3.2317 | 79.01 | -0.1893 | 0.0236 | 0.213 | 1,233.8778 | 0.159654 | -419.229385 | -419.220323 | -419.219379 | -419.263912 | 32.728 | CCN(C)C1=CN=CO1 | CCN(C)c1cnco1 | false | CCC(C)C1CCCC1 | c1cocn1 | 126.159 | 35.447 | 1.1307 | 3 | 0 |
85,501 | 2.29634 | 1.56698 | 1.15654 | 5.6147 | 68.33 | -0.2672 | -0.0469 | 0.2203 | 1,093.5368 | 0.135004 | -459.018509 | -459.010048 | -459.009104 | -459.052034 | 30.793 | CC1CC(=O)OC1C=O | CC1CC(=O)OC1C=O | true | CCC1CC(C)CC1C | O=C1CCCO1 | 128.127 | 29.725 | 0.1369 | 3 | 0 |
89,889 | 3.61071 | 1.19988 | 1.11072 | 1.5 | 82.05 | -0.2289 | 0.0735 | 0.3024 | 1,198.059 | 0.182104 | -387.04252 | -387.034264 | -387.033319 | -387.075266 | 32.915 | CC1CC2(C1)OC1CC21 | CC1CC2(C1)OC1CC12 | false | CC1CC2(C1)CC1CC12 | C1CC2(C1)OC1CC12 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
70,907 | 2.77575 | 1.68307 | 1.30238 | 1.2515 | 74.45 | -0.2371 | 0.0783 | 0.3154 | 1,021.0991 | 0.159165 | -423.001737 | -422.993875 | -422.992931 | -423.033403 | 31.952 | CC12CC3(O)C(CO1)C23 | CC12CC3(O)C(CO1)C23 | true | CC12CCC3C1C3(C)C2 | C1OC2CC3C1C23 | 126.155 | 30.9038 | 0.1561 | 2 | 1 |
125,912 | 4.55837 | 1.25536 | 1.02643 | 3.5583 | 74.48 | -0.1987 | 0.0219 | 0.2205 | 1,140.2498 | 0.138909 | -418.018972 | -418.011525 | -418.01058 | -418.051115 | 28.674 | CC1CC2=C(O1)C=NN2 | CC1Cc2[nH]ncc2O1 | false | CC1CC2CCCC2C1 | c1n[nH]c2c1OCC2 | 124.143 | 32.3817 | 0.7331 | 2 | 1 |
85,829 | 2.42159 | 1.25324 | 1.09613 | 1.5087 | 82.88 | -0.2135 | 0.0324 | 0.2458 | 1,237.7599 | 0.167217 | -403.087949 | -403.077772 | -403.076828 | -403.12248 | 37.831 | CC1N(C)CC1(O)C#C | C#CC1(O)CN(C)C1C | false | CCC1(C)CC(C)C1C | C1CNC1 | 125.171 | 35.8748 | -0.3154 | 2 | 1 |
132,642 | 3.15466 | 1.38514 | 0.96314 | 1.5004 | 69.6 | -0.2033 | -0.0116 | 0.1917 | 1,107.9444 | 0.102218 | -478.045543 | -478.03817 | -478.037226 | -478.0771 | 29.142 | NC1=NC(O)=CC=C1F | Nc1nc(O)ccc1F | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
88,247 | 3.36957 | 0.73475 | 0.67796 | 0.9037 | 87.5 | -0.2242 | 0.031 | 0.2552 | 1,695.9927 | 0.144877 | -364.712347 | -364.702429 | -364.701485 | -364.749174 | 35.227 | CN1CC1C#CCC#C | C#CCC#CC1CN1C | false | CCCCCC1CC1C | C1CN1 | 119.167 | 37.644 | 0.3271 | 1 | 0 |
85,073 | 2.51053 | 1.40753 | 1.04306 | 3.5682 | 82.41 | -0.2377 | 0.0114 | 0.2491 | 1,218.6834 | 0.171858 | -403.206362 | -403.197374 | -403.19643 | -403.240518 | 33.941 | CC1NC(=O)C(C)C=C1 | CC1C=CC(C)C(=O)N1 | false | CC1CCC(C)C(C)C1 | O=C1CC=CCN1 | 125.171 | 35.9087 | 0.697 | 1 | 1 |
10,743 | 2.55869 | 1.93917 | 1.57529 | 3.3436 | 64.49 | -0.2758 | 0.0256 | 0.3014 | 893.0991 | 0.129444 | -379.903489 | -379.894993 | -379.894048 | -379.936208 | 30.849 | CC(N)(C#N)C1CO1 | CC(N)(C#N)C1CO1 | true | CCC(C)(C)C1CC1 | C1CO1 | 112.132 | 27.9454 | -0.37382 | 3 | 1 |
38,976 | 2.87283 | 1.69001 | 1.23973 | 1.3359 | 82.59 | -0.2378 | 0.0949 | 0.3327 | 1,063.428 | 0.185388 | -387.073656 | -387.066321 | -387.065377 | -387.105082 | 30.492 | C1C2CC3OCCCC123 | C1COC2CC3CC32C1 | false | C1CCC23CC2CC3C1 | C1COC2CC3CC32C1 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
26,512 | 3.57088 | 1.18936 | 1.166 | 4.0113 | 80.18 | -0.2197 | 0.0321 | 0.2518 | 1,153.4701 | 0.160842 | -382.095883 | -382.087757 | -382.086812 | -382.128848 | 31.275 | CC1(CC1)N1C=CN=C1 | CC1(n2ccnc2)CC1 | false | CC1(C2CCCC2)CC1 | c1cn(C2CC2)cn1 | 122.171 | 35.109 | 1.3921 | 2 | 0 |
128,264 | 4.05144 | 1.21411 | 0.93971 | 6.5146 | 67.21 | -0.2688 | -0.1022 | 0.1666 | 1,159.1824 | 0.088665 | -486.048449 | -486.040413 | -486.039468 | -486.081989 | 27.851 | CNC1=NC(=O)ON=N1 | CNc1nnoc(=O)n1 | false | CCC1CCCC(C)C1 | O=c1ncnno1 | 128.091 | 27.9097 | -1.1335 | 6 | 1 |
60,873 | 2.33334 | 1.25491 | 1.1024 | 3.652 | 79.66 | -0.2463 | 0.0185 | 0.2647 | 1,202.1772 | 0.145237 | -401.920468 | -401.910928 | -401.909984 | -401.954927 | 34.877 | CN(C=O)C1(CC1)C#C | C#CC1(N(C)C=O)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 123.155 | 34.625 | 0.2404 | 1 | 0 |
88,767 | 3.23013 | 1.24825 | 1.18558 | 3.1197 | 78.01 | -0.225 | 0.0703 | 0.2952 | 1,136.131 | 0.172089 | -403.072675 | -403.064696 | -403.063752 | -403.105304 | 31.862 | OC1CC1C1CC2CN12 | OC1CC1C1CC2CN21 | false | CC1CC1C1CC2CC21 | C1CC1C1CC2CN21 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
89,113 | 3.32465 | 0.90025 | 0.76489 | 4.1963 | 76.93 | -0.2369 | 0.0145 | 0.2514 | 1,509.152 | 0.169107 | -440.274308 | -440.264455 | -440.263511 | -440.310669 | 34.58 | CC1CN1CCOC=O | CC1CN1CCOC=O | true | CCCCCC1CC1C | C1CN1 | 129.159 | 33.051 | -0.1365 | 3 | 0 |
121,734 | 6.66595 | 0.49916 | 0.47252 | 3.4391 | 84.75 | -0.2426 | -0.0082 | 0.2344 | 2,394.2519 | 0.201791 | -425.437884 | -425.426215 | -425.425271 | -425.47746 | 39.329 | CCCCC(=O)COC | CCCCC(=O)COC | true | CCCCC(C)CCC | 130.187 | 36.408 | 1.3921 | 2 | 0 | |
51,653 | 3.86817 | 1.03103 | 1.02658 | 5.1155 | 76.74 | -0.2382 | 0.044 | 0.2823 | 1,233.7163 | 0.162267 | -419.225854 | -419.217985 | -419.21704 | -419.258926 | 30.375 | O=CNC1CC2NC2C1 | O=CNC1CC2NC2C1 | true | CCCC1CC2CC2C1 | C1CC2NC2C1 | 126.159 | 32.9334 | -0.7648 | 2 | 2 |
91,412 | 2.68092 | 1.71088 | 1.26489 | 3.6982 | 79.57 | -0.2334 | 0.0344 | 0.2678 | 1,052.7919 | 0.173841 | -403.184659 | -403.17677 | -403.175825 | -403.216937 | 30.721 | CN1CC2CC(C2)C1=O | CN1CC2CC(C2)C1=O | true | CC1CC2CC(C2)C1C | O=C1NCC2CC1C2 | 125.171 | 33.851 | 0.4846 | 1 | 0 |
109,780 | 2.57445 | 0.9895 | 0.83235 | 0.085 | 94.02 | -0.2387 | 0.0831 | 0.3218 | 1,551.8733 | 0.228255 | -352.335477 | -352.325006 | -352.324062 | -352.371581 | 39.014 | CCC1C(C)C1C1CC1 | CCC1C(C)C1C1CC1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CC1 | 124.227 | 39.159 | 2.6885 | 0 | 0 |
9,864 | 5.97806 | 0.93635 | 0.86012 | 1.7587 | 81.17 | -0.2457 | -0.0276 | 0.2181 | 1,297.6829 | 0.103983 | -345.328876 | -345.320551 | -345.319607 | -345.361723 | 30.117 | CC1(CO1)C#CC#C | C#CC#CC1(C)CO1 | false | CCCCC1(C)CC1 | C1CO1 | 106.124 | 30.966 | 0.4119 | 1 | 0 |
40,956 | 3.14658 | 1.29315 | 1.15276 | 1.1665 | 85.06 | -0.2369 | 0.0812 | 0.3181 | 1,193.8983 | 0.208282 | -388.300175 | -388.292042 | -388.291098 | -388.332502 | 33.217 | C1CC2(C1)CCCCO2 | C1CCC2(CCC2)OC1 | false | C1CCC2(CC1)CCC2 | C1CCC2(CCC2)OC1 | 126.199 | 36.385 | 2.1096 | 1 | 0 |
102,088 | 2.11518 | 1.25278 | 0.95309 | 1.3828 | 82.71 | -0.2412 | -0.029 | 0.2122 | 1,351.375 | 0.191689 | -404.334227 | -404.323759 | -404.322815 | -404.37028 | 37.85 | CCC(C=O)C1(C)CN1 | CCC(C=O)C1(C)CN1 | true | CCC(CC)C1(C)CC1 | C1CN1 | 127.187 | 36.2527 | 0.5734 | 2 | 1 |
108,089 | 2.61184 | 1.48047 | 1.22032 | 2.3481 | 75.32 | -0.2281 | 0.0668 | 0.2949 | 1,110.541 | 0.158248 | -422.958654 | -422.95022 | -422.949275 | -422.991696 | 32.591 | CCC12OC3CC1C23O | CCC12OC3CC1C32O | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
56,790 | 2.94879 | 1.20315 | 0.95927 | 1.3282 | 78.68 | -0.2463 | 0.0193 | 0.2656 | 1,265.3981 | 0.146875 | -401.934875 | -401.925681 | -401.924737 | -401.969802 | 32.877 | CC(C#C)C1=NCCO1 | C#CC(C)C1=NCCO1 | false | CCC(C)C1CCCC1 | C1=NCCO1 | 123.155 | 36.251 | 0.6844 | 2 | 0 |
9,462 | 3.03408 | 1.81296 | 1.68522 | 2.92 | 51.59 | -0.2951 | -0.0452 | 0.2499 | 797.8837 | 0.0711 | -434.551438 | -434.544189 | -434.543245 | -434.583202 | 25.118 | OC1(COC1=O)C#N | N#CC1(O)COC1=O | false | CCC1(C)CCC1C | O=C1CCO1 | 113.072 | 21.5218 | -1.20212 | 4 | 1 |
13,878 | 3.99251 | 1.50049 | 1.16257 | 1.4206 | 71.72 | -0.2462 | 0.0231 | 0.2693 | 1,052.6736 | 0.165986 | -365.086013 | -365.077751 | -365.076807 | -365.118939 | 30.283 | CC(C)C1COC=N1 | CC(C)C1COC=N1 | true | CC(C)C1CCCC1 | C1=NCCO1 | 113.16 | 33.07 | 1.0695 | 2 | 0 |
92,876 | 2.42893 | 1.59034 | 1.12748 | 1.8593 | 71.17 | -0.2436 | -0.0617 | 0.182 | 1,077.8223 | 0.136438 | -458.990562 | -458.982285 | -458.981341 | -459.023405 | 31.613 | OC1CC=CC(=O)C1O | O=C1C=CCC(O)C1O | false | CC1CCCC(C)C1C | O=C1C=CCCC1 | 128.127 | 30.7776 | -0.7628 | 3 | 2 |
32,232 | 2.57397 | 1.54639 | 0.97442 | 3.3819 | 80.75 | -0.1949 | 0.0031 | 0.198 | 1,175.3071 | 0.138021 | -418.062271 | -418.054054 | -418.05311 | -418.094888 | 31.287 | CNC1=CN=CC=C1O | CNc1cnccc1O | false | CCC1CCCCC1C | c1ccncc1 | 124.143 | 35.4485 | 0.8289 | 3 | 2 |
90,228 | 2.57311 | 1.74237 | 1.55947 | 1.3033 | 73.75 | -0.2391 | 0.0406 | 0.2797 | 973.033 | 0.158709 | -422.939774 | -422.931988 | -422.931044 | -422.971645 | 31.015 | CC1OC23CCC12OC3 | CC1OC23CCC12OC3 | true | CC1CC23CCC12CC3 | C1CC23COC12CO3 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
44,601 | 2.85685 | 1.83614 | 1.47144 | 1.3116 | 73.71 | -0.239 | -0.0194 | 0.2196 | 929.1987 | 0.150722 | -401.961418 | -401.954707 | -401.953763 | -401.99264 | 27.38 | O=C1CC2C3C1CCN23 | O=C1CC2C3C1CCN23 | true | CC1CC2C3CCC1C32 | O=C1CC2C3C1CCN23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
73,639 | 2.37645 | 1.61344 | 1.42258 | 2.3518 | 78.42 | -0.2275 | -0.0226 | 0.205 | 1,045.2917 | 0.171314 | -403.161683 | -403.15335 | -403.152405 | -403.194487 | 32.313 | CC12CCCN1CC2=O | CC12CCCN1CC2=O | true | CC1CC2CCCC12C | O=C1CN2CCCC12 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
109,061 | 3.80156 | 1.20756 | 1.10053 | 0.3254 | 87.76 | -0.2106 | 0.0244 | 0.235 | 1,209.3877 | 0.184356 | -349.934356 | -349.926546 | -349.925602 | -349.966789 | 31.514 | CCC1=CC2CC3C2C13 | CCC1=CC2CC3C1C23 | false | CCC1CC2CC3C1C23 | C1=CC2C3CC1C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
56,775 | 2.95205 | 1.18063 | 1.08927 | 1.1635 | 81.31 | -0.252 | 0.0316 | 0.2837 | 1,203.6977 | 0.157721 | -385.818667 | -385.809585 | -385.808641 | -385.852616 | 34.402 | OC(C#C)C12CC1CC2 | C#CC(O)C12CCC1C2 | false | CCC(C)C12CCC1C2 | C1CC2CC12 | 122.167 | 34.6138 | 0.7806 | 1 | 1 |
991 | 3.92426 | 3.15025 | 1.75905 | 1.2377 | 59.91 | -0.1708 | 0.064 | 0.2348 | 684.8792 | 0.115587 | -320.776316 | -320.769025 | -320.768081 | -320.807481 | 26.767 | NC1=CNC=C1N | Nc1c[nH]cc1N | false | CC1CCCC1C | c1cc[nH]c1 | 97.121 | 29.6175 | 0.1791 | 2 | 3 |
110,589 | 3.2114 | 1.34758 | 1.12093 | 1.5861 | 76.25 | -0.2507 | 0.0828 | 0.3335 | 1,142.3595 | 0.158395 | -422.938291 | -422.930005 | -422.929061 | -422.971197 | 31.782 | COC1C2C3CC2C13O | COC1C2C3CC2C31O | false | CCC1C2C3CC2C13C | C1C2C3CC2C13 | 126.155 | 30.8338 | 0.012 | 2 | 1 |
20,318 | 6.43796 | 1.321 | 1.10347 | 3.3093 | 60.33 | -0.2727 | -0.0422 | 0.2305 | 977.6816 | 0.082643 | -377.462779 | -377.45582 | -377.454876 | -377.494697 | 24.838 | C#CCC1=CON=N1 | C#CCc1conn1 | false | CCCC1CCCC1 | c1conn1 | 108.1 | 26.835 | 0.2453 | 3 | 0 |
102,736 | 1.95887 | 1.18467 | 0.81517 | 4.724 | 80.21 | -0.226 | 0.0343 | 0.2602 | 1,447.5051 | 0.171458 | -399.304669 | -399.294843 | -399.293898 | -399.340191 | 35.648 | NCC(NC1CC1)C#N | N#CC(CN)NC1CC1 | false | CCC(CC)CC1CC1 | C1CC1 | 125.175 | 34.6131 | -0.41072 | 3 | 2 |
83,629 | 3.23931 | 1.53498 | 1.17829 | 2.3192 | 69.15 | -0.2419 | -0.0624 | 0.1795 | 1,003.9346 | 0.11272 | -457.731164 | -457.723717 | -457.722773 | -457.763351 | 27.991 | OC1C2OCC2=CC1=O | O=C1C=C2COC2C1O | false | CC1CC2CCC2C1C | O=C1C=C2COC2C1 | 126.111 | 28.8368 | -0.7448 | 3 | 1 |
57,822 | 3.97847 | 0.71162 | 0.6345 | 3.9382 | 85.77 | -0.2854 | -0.1031 | 0.1824 | 1,709.4289 | 0.121647 | -400.754424 | -400.744524 | -400.74358 | -400.790397 | 33.93 | CC(C)C(=O)C#CC#N | CC(C)C(=O)C#CC#N | true | CCCCC(C)C(C)C | 121.139 | 33.234 | 0.73848 | 2 | 0 | |
129,314 | 3.82687 | 1.30412 | 0.9755 | 2.4391 | 66.16 | -0.3033 | -0.1578 | 0.1455 | 1,064.8265 | 0.052846 | -463.723622 | -463.716409 | -463.715465 | -463.756379 | 25.132 | N=C1ON=NC(=N1)C#N | N#Cc1nnoc(=N)n1 | false | CCC1CCCC(C)C1 | N=c1ncnno1 | 123.075 | 22.6627 | -1.18425 | 6 | 1 |
130,656 | 3.31116 | 1.84007 | 1.1934 | 4.2528 | 65.26 | -0.2454 | -0.0444 | 0.201 | 930.6619 | 0.093137 | -448.973682 | -448.967301 | -448.966357 | -449.004579 | 24.18 | O=C1CNC2=NC=NN12 | O=C1CNc2ncnn21 | false | CC1CCC2CCCC12 | O=C1CNc2ncnn21 | 124.103 | 29.1382 | -0.6562 | 5 | 1 |
16,022 | 3.86691 | 1.83834 | 1.49257 | 1.7949 | 67.53 | -0.259 | 0.0849 | 0.3439 | 885.3751 | 0.155974 | -384.924997 | -384.918127 | -384.917183 | -384.955839 | 27.158 | C1CC11COCOC1 | C1OCC2(CC2)CO1 | false | C1CCC2(CC1)CC2 | C1OCC2(CC2)CO1 | 114.144 | 28.438 | 0.7709 | 2 | 0 |
93,625 | 2.12207 | 1.59103 | 1.29534 | 5.6591 | 74.89 | -0.239 | 0.0344 | 0.2734 | 1,084.3187 | 0.15984 | -419.216872 | -419.207635 | -419.206691 | -419.250834 | 34.063 | CC1C(O)CNC1C#N | CC1C(O)CNC1C#N | true | CCC1CCC(C)C1C | C1CCNC1 | 126.159 | 32.5745 | -0.52122 | 3 | 2 |
54,634 | 3.90349 | 1.1327 | 0.94831 | 3.6725 | 80.6 | -0.2303 | -0.0465 | 0.1839 | 1,242.7487 | 0.147639 | -401.952941 | -401.944698 | -401.943754 | -401.986192 | 30.909 | CC(=O)C1=CN2CC2C1 | CC(=O)C1=CN2CC2C1 | true | CC(C)C1CC2CC2C1 | C1=CN2CC2C1 | 123.155 | 33.875 | 0.5472 | 2 | 0 |
112,826 | 2.38985 | 1.19442 | 0.86774 | 2.8496 | 80.17 | -0.2162 | 0.0766 | 0.2928 | 1,401.8829 | 0.192698 | -441.439261 | -441.428965 | -441.428021 | -441.475058 | 36.913 | COC1CN(C)C1CO | COC1CN(C)C1CO | true | CCC1CC(C)C1CC | C1CNC1 | 131.175 | 34.3008 | -0.6923 | 3 | 1 |
51,963 | 2.74818 | 1.23944 | 1.03442 | 1.8428 | 70.22 | -0.2475 | -0.0012 | 0.2463 | 1,187.535 | 0.135726 | -455.164875 | -455.155787 | -455.154843 | -455.199945 | 31.663 | O=CNCC(=O)N1CC1 | O=CNCC(=O)N1CC1 | true | CCCCC(C)C1CC1 | C1CN1 | 128.131 | 30.6467 | -1.4254 | 2 | 1 |
56,966 | 3.82274 | 0.89166 | 0.81684 | 4.4145 | 76.52 | -0.2399 | -0.0166 | 0.2233 | 1,395.1971 | 0.132969 | -421.777091 | -421.767641 | -421.766697 | -421.811882 | 34.279 | OC(C#C)C1CC1C=O | C#CC(O)C1CC1C=O | false | CCC(C)C1CC1CC | C1CC1 | 124.139 | 32.5008 | -0.1845 | 2 | 1 |
56,291 | 7.26958 | 0.52611 | 0.49676 | 4.3055 | 74.92 | -0.2571 | -0.0219 | 0.2352 | 2,110.0052 | 0.143877 | -439.106931 | -439.096346 | -439.095402 | -439.144989 | 34.838 | CC(=O)COCCC#N | CC(=O)COCCC#N | true | CCCCCCC(C)C | 127.143 | 31.73 | 0.50568 | 3 | 0 | |
59,520 | 3.54743 | 0.99062 | 0.87142 | 1.6216 | 86.22 | -0.2387 | 0.0739 | 0.3126 | 1,437.3859 | 0.204352 | -388.268879 | -388.259009 | -388.258065 | -388.30329 | 37.816 | CC(O)C1CC2(C)CC12 | CC(O)C1CC2(C)CC12 | true | CC(C)C1CC2(C)CC12 | C1CC2CC12 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
115,998 | 2.0266 | 1.6635 | 0.99174 | 3.1062 | 73.74 | -0.2562 | -0.065 | 0.1912 | 1,185.7846 | 0.134468 | -458.969373 | -458.960549 | -458.959605 | -459.003564 | 30.915 | COC1OCC=C1C=O | COC1OCC=C1C=O | true | CCC1CCCC1CC | C1=CCOC1 | 128.127 | 30.896 | 0.1144 | 3 | 0 |
51,041 | 2.29983 | 1.33919 | 0.98528 | 3.3481 | 68.32 | -0.2722 | -0.0092 | 0.263 | 1,183.3077 | 0.109325 | -457.713234 | -457.704315 | -457.703371 | -457.748027 | 30.965 | O=COC1(COC1)C#C | C#CC1(OC=O)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 126.111 | 29.532 | -0.4384 | 3 | 0 |
53,595 | 5.77209 | 0.59167 | 0.55841 | 3.4437 | 83.82 | -0.2494 | -0.0301 | 0.2193 | 1,952.0319 | 0.145104 | -401.90607 | -401.895953 | -401.895009 | -401.943474 | 34.38 | CC#CCC1NC1C=O | CC#CCC1NC1C=O | true | CCCCC1CC1CC | C1CN1 | 123.155 | 34.8427 | -0.0609 | 2 | 1 |
117,602 | 2.08592 | 1.20136 | 0.99851 | 4.7537 | 74.09 | -0.3049 | -0.0277 | 0.2772 | 1,291.6129 | 0.132753 | -418.014769 | -418.004596 | -418.003652 | -418.050306 | 35.283 | CCOC(C)(C#N)C#N | CCOC(C)(C#N)C#N | true | CCCC(C)(CC)CC | 124.143 | 31.257 | 0.82876 | 3 | 0 | |
49,201 | 3.34779 | 1.27289 | 0.98298 | 3.2494 | 88.99 | -0.2305 | -0.0751 | 0.1554 | 1,175.5427 | 0.137541 | -384.729332 | -384.721747 | -384.720803 | -384.76145 | 29.239 | O=CC1=CC=CC=CC1 | O=CC1=CC=CC=CC1 | true | CCC1CCCCCC1 | C1=CC=CCC=C1 | 120.151 | 37.044 | 1.6278 | 1 | 0 |
10,439 | 2.86958 | 1.79184 | 1.28 | 4.7991 | 63.94 | -0.2804 | 0.0033 | 0.2837 | 929.827 | 0.093193 | -361.412404 | -361.404557 | -361.403613 | -361.445031 | 27.958 | C#CC1(CC#N)CO1 | C#CC1(CC#N)CO1 | true | CCCC1(CC)CC1 | C1CO1 | 107.112 | 27.746 | 0.30228 | 2 | 0 |
119,757 | 4.80628 | 0.80414 | 0.69845 | 7.4886 | 78.67 | -0.2245 | -0.0064 | 0.218 | 1,586.439 | 0.147833 | -439.14267 | -439.133632 | -439.132688 | -439.17725 | 32.447 | CCNC1=CC(=O)OC1 | CCNC1=CC(=O)OC1 | true | CCCC1CCC(C)C1 | O=C1C=CCO1 | 127.143 | 32.7187 | 0.0366 | 3 | 1 |
32,401 | 6.66988 | 0.83124 | 0.74824 | 4.1012 | 73.66 | -0.2496 | -0.0473 | 0.2023 | 1,407.9191 | 0.101672 | -436.718023 | -436.710039 | -436.709095 | -436.751219 | 28.574 | OCC1=COC(=C1)C#N | N#Cc1cc(CO)co1 | false | CCC1CCC(CC)C1 | c1ccoc1 | 123.111 | 29.3458 | 0.64358 | 3 | 1 |
1,305 | 3.34258 | 2.61605 | 2.18632 | 2.4752 | 60.92 | -0.2387 | -0.0216 | 0.2172 | 706.0824 | 0.135221 | -325.778234 | -325.770634 | -325.76969 | -325.809559 | 27.754 | CC1(C)NCC1=O | CC1(C)NCC1=O | true | CC1CCC1(C)C | O=C1CNC1 | 99.133 | 27.0887 | -0.0627 | 2 | 1 |
118,767 | 2.91871 | 1.07726 | 0.93126 | 1.7821 | 74.88 | -0.2389 | 0.0616 | 0.3006 | 1,322.6662 | 0.181128 | -461.345595 | -461.335979 | -461.335035 | -461.379811 | 37.091 | OCCC1(O)CC(O)C1 | OCCC1(O)CC(O)C1 | true | CCCC1(C)CC(C)C1 | C1CCC1 | 132.159 | 31.8934 | -0.7454 | 3 | 3 |
1,539 | 5.08349 | 1.28041 | 1.08099 | 0.7621 | 73.74 | -0.2569 | 0.0586 | 0.3155 | 1,124.1845 | 0.169345 | -273.762417 | -273.753418 | -273.752474 | -273.795788 | 32.351 | CCCC(C)C#C | C#CC(C)CCC | false | CCCC(C)CC | 96.173 | 32.905 | 2.0558 | 0 | 0 | |
86,313 | 1.93862 | 1.80194 | 1.16417 | 2.4406 | 70.94 | -0.2316 | 0.0544 | 0.286 | 1,108.0741 | 0.158209 | -460.125303 | -460.116358 | -460.115414 | -460.159021 | 33.584 | OC1CC(O)C11CCO1 | OC1CC(O)C12CCO2 | false | CC1CC(C)C12CCC2 | C1CC2(C1)CCO2 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
51,817 | 4.33899 | 0.89753 | 0.78291 | 1.7668 | 73.68 | -0.2499 | -0.0286 | 0.2213 | 1,416.9454 | 0.147865 | -439.10895 | -439.100393 | -439.099448 | -439.14347 | 30.616 | O=CCC1CCN=CO1 | O=CCC1CCN=CO1 | true | CCCC1CCCCC1 | C1=NCCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
1,812 | 3.59461 | 2.56585 | 1.81671 | 1.7585 | 59.7 | -0.2613 | 0.0854 | 0.3467 | 752.9237 | 0.146503 | -346.840597 | -346.832753 | -346.831808 | -346.872125 | 29.333 | CC(O)C1(C)CO1 | CC(O)C1(C)CO1 | true | CC(C)C1(C)CC1 | C1CO1 | 102.133 | 26.0378 | 0.1561 | 2 | 1 |
9,195 | 5.65541 | 0.97016 | 0.93971 | 3.7511 | 59.59 | -0.2821 | 0.0122 | 0.2943 | 1,222.794 | 0.106559 | -415.906963 | -415.898242 | -415.897298 | -415.941674 | 28.75 | COC(=O)NCC#N | COC(=O)NCC#N | true | CCCCC(C)CC | 114.104 | 26.0207 | -0.13402 | 3 | 1 | |
45,440 | 2.45593 | 1.69244 | 1.67987 | 4.5625 | 73.27 | -0.2526 | 0.0227 | 0.2753 | 954.078 | 0.163616 | -423.095421 | -423.088339 | -423.087395 | -423.126935 | 28.404 | O=C1OC2CCC1CC2 | O=C1OC2CCC1CC2 | true | CC1CC2CCC1CC2 | O=C1OC2CCC1CC2 | 126.155 | 31.838 | 1.102 | 2 | 0 |
86,205 | 1.97267 | 1.92425 | 1.38057 | 1.647 | 65.78 | -0.2714 | 0.056 | 0.3274 | 1,007.0849 | 0.161691 | -497.312145 | -497.30439 | -497.303446 | -497.344087 | 31.922 | OC1CC(O)C(O)C1O | OC1CC(O)C(O)C1O | true | CC1CC(C)C(C)C1C | C1CCCC1 | 134.131 | 28.6442 | -2.1663 | 4 | 4 |
123,373 | 3.7294 | 1.03766 | 0.9017 | 3.7935 | 71.88 | -0.2182 | -0.005 | 0.2132 | 1,256.5212 | 0.112533 | -416.745126 | -416.736999 | -416.736055 | -416.778779 | 29.79 | C#CCNC1=CON=C1 | C#CCNc1cnoc1 | false | CCCCC1CCCC1 | c1cnoc1 | 122.127 | 33.8257 | 0.7197 | 3 | 1 |
80,971 | 2.78993 | 1.43653 | 1.16559 | 2.1272 | 81.04 | -0.216 | 0.0126 | 0.2286 | 1,142.5241 | 0.171051 | -403.117313 | -403.108743 | -403.107799 | -403.149886 | 33.938 | CC1=CC2(C)NC1C2O | CC1=CC2(C)NC1C2O | true | CC1CC2(C)CC1C2C | C1=CC2CC1N2 | 125.171 | 35.0925 | 0.0377 | 2 | 2 |
9,632 | 3.96961 | 1.18075 | 1.07203 | 1.7304 | 75.5 | -0.2403 | 0.052 | 0.2923 | 1,152.162 | 0.15107 | -347.752343 | -347.743084 | -347.74214 | -347.786046 | 33.895 | CC1(CC1CO)C#C | C#CC1(C)CC1CO | false | CCC1CC1(C)CC | C1CC1 | 110.156 | 32.1328 | 0.6381 | 1 | 1 |
102,544 | 1.77636 | 1.27112 | 0.95994 | 0.1432 | 95.53 | -0.2598 | 0.0828 | 0.3426 | 1,468.3056 | 0.250423 | -353.558117 | -353.546846 | -353.545902 | -353.594334 | 42.472 | CCC(CC)C1(C)CC1 | CCC(CC)C1(C)CC1 | true | CCC(CC)C1(C)CC1 | C1CC1 | 126.243 | 41.413 | 3.2227 | 0 | 0 |
33,092 | 4.40922 | 0.88772 | 0.7493 | 2.5533 | 80.61 | -0.1858 | 0.0362 | 0.2219 | 1,542.6298 | 0.158902 | -419.25397 | -419.244331 | -419.243387 | -419.290005 | 33.975 | CCOC1=CNC(C)=N1 | CCOc1c[nH]c(C)n1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.159 | 34.4937 | 1.11682 | 2 | 1 |
79,528 | 3.09844 | 1.76446 | 1.66829 | 2.1051 | 73.01 | -0.2478 | 0.0858 | 0.3336 | 915.3912 | 0.162111 | -423.027937 | -423.021238 | -423.020294 | -423.058647 | 28.101 | CC1C2C3CC2OC1O3 | CC1C2OC3CC(O2)C31 | false | CC1C2CC3CC(C2)C31 | C1C2OC3CC2C1O3 | 126.155 | 30.805 | 0.7661 | 2 | 0 |
43,798 | 2.49114 | 1.65667 | 1.1707 | 3.2 | 70.51 | -0.2431 | -0.0453 | 0.1978 | 1,045.8516 | 0.12306 | -437.830512 | -437.822618 | -437.821674 | -437.863134 | 29.703 | O=C1CC2(CN2)C11CO1 | O=C1CC2(CN2)C12CO2 | false | CC1CC2(CC2)C12CC2 | O=C1CC2(CN2)C12CO2 | 125.127 | 29.0407 | -0.9298 | 3 | 1 |
112,956 | 4.31228 | 0.84405 | 0.78061 | 6.5706 | 72.23 | -0.2418 | 0.0208 | 0.2626 | 1,472.9297 | 0.161041 | -456.35385 | -456.344919 | -456.343975 | -456.388268 | 32.743 | NCC1CC([NH2+]1)C([O-])=O | NCC1CC(C(=O)[O-])[NH2+]1 | false | CCC1CC(C(C)C)C1 | C1C[NH2+]C1 | 130.147 | 28.1798 | -3.6007 | 3 | 2 |
2,655 | 22.60627 | 0.76046 | 0.74254 | 1.2171 | 77.05 | -0.229 | -0.0129 | 0.2161 | 1,474.0311 | 0.099342 | -307.265351 | -307.256761 | -307.255817 | -307.301153 | 27.61 | CC#CC#CCO | CC#CC#CCO | true | CCCCCCC | 94.113 | 28.3118 | 0.0054 | 1 | 1 | |
40,034 | 3.57447 | 1.5304 | 1.42274 | 2.8093 | 73.85 | -0.2377 | 0.0742 | 0.3119 | 964.596 | 0.149832 | -401.89366 | -401.886988 | -401.886043 | -401.924593 | 27.548 | C1OC11CC2CC3C1N23 | C1C2CC3(CO3)C3C1N23 | false | C1C2CC3(CC3)C3C1C23 | C1C2CC3(CO3)C3C1N23 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
43,725 | 4.4213 | 1.0826 | 1.04631 | 3.955 | 77.41 | -0.2449 | 0.013 | 0.2578 | 1,181.4284 | 0.148548 | -401.986253 | -401.978453 | -401.977509 | -402.018966 | 30.406 | O=C1CC2(CC=CC2)N1 | O=C1CC2(CC=CC2)N1 | true | CC1CC2(CCCC2)C1 | O=C1CC2(CC=CC2)N1 | 123.155 | 33.8647 | 0.5951 | 1 | 1 |
108,917 | 3.18155 | 1.09598 | 0.92117 | 1.4683 | 85.32 | -0.2135 | 0.0301 | 0.2436 | 1,346.1076 | 0.182164 | -387.089861 | -387.080728 | -387.079784 | -387.12355 | 34.953 | CC12CC1CC(CO)=C2 | CC12C=C(CO)CC1C2 | false | CCC1CC2CC2(C)C1 | C1=CC2CC2C1 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
3,180 | 4.64233 | 1.96189 | 1.78797 | 0.038 | 71.21 | -0.2431 | 0.0878 | 0.3309 | 814.0872 | 0.171599 | -273.759553 | -273.752083 | -273.751139 | -273.790974 | 28.88 | CC1(CC1)C1CC1 | CC1(C2CC2)CC1 | false | CC1(C2CC2)CC1 | C1CC1C1CC1 | 96.173 | 30.065 | 2.1965 | 0 | 0 |
65,535 | 2.8334 | 1.56175 | 1.31611 | 3.6262 | 78.58 | -0.2437 | 0.0342 | 0.2779 | 1,028.8454 | 0.161675 | -382.052319 | -382.044609 | -382.043665 | -382.084165 | 30.709 | CC1(CN2CC1C2)C#N | CC1(C#N)CN2CC1C2 | false | CCC1(C)CC2CC1C2 | C1CN2CC1C2 | 122.171 | 33.65 | 0.46168 | 2 | 0 |
47,101 | 2.62507 | 1.78382 | 1.28539 | 2.1667 | 67.24 | -0.2478 | -0.032 | 0.2157 | 983.2783 | 0.137555 | -458.984216 | -458.976881 | -458.975936 | -459.016909 | 27.533 | O=C1COC2COCC12 | O=C1COC2COCC12 | true | CC1CCC2CCCC12 | O=C1COC2COCC12 | 128.127 | 29.056 | -0.3993 | 3 | 0 |
47,790 | 2.40626 | 1.74343 | 1.17092 | 2.9661 | 77.75 | -0.2478 | 0.0114 | 0.2592 | 1,079.3495 | 0.162523 | -419.194488 | -419.186753 | -419.185809 | -419.226919 | 30.252 | N=C1OCCCC2NC12 | N=C1OCCCC2NC12 | true | CC1CCCCC2CC12 | N=C1OCCCC2NC12 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
94,098 | 4.73326 | 0.80859 | 0.74191 | 2.8397 | 80.21 | -0.2364 | -0.034 | 0.2023 | 1,536.917 | 0.157171 | -423.043701 | -423.034284 | -423.033339 | -423.079668 | 33.052 | CC1OCC(CC=O)=C1 | CC1C=C(CC=O)CO1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
43,596 | 3.41098 | 1.39227 | 1.12331 | 4.1956 | 63.96 | -0.2724 | -0.022 | 0.2504 | 1,028.5873 | 0.088139 | -456.531897 | -456.524597 | -456.523653 | -456.563982 | 27.174 | O=C1OC(C#C)C2OC12 | C#CC1OC(=O)C2OC12 | false | CCC1CC(C)C2CC12 | O=C1OCC2OC12 | 124.095 | 27.374 | -0.6876 | 3 | 0 |
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