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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
67,231 | 3.10794 | 1.3169 | 1.12123 | 2.5031 | 77.24 | -0.2494 | -0.0239 | 0.2255 | 1,124.2105 | 0.147301 | -401.893982 | -401.886062 | -401.885118 | -401.926574 | 30.169 | CC12C3C(C=O)C1CN23 | CC12C3CN1C2C3C=O | false | CCC1C2CC3C1C23C | C1C2CN3C1C23 | 123.155 | 31.943 | -0.1122 | 2 | 0 |
48,652 | 2.58726 | 1.38648 | 1.13333 | 3.4133 | 69.98 | -0.2726 | -0.0615 | 0.2111 | 1,072.5557 | 0.099663 | -436.657782 | -436.649923 | -436.648979 | -436.690568 | 28.449 | O=CC12CC1(CO2)C#N | N#CC12COC1(C=O)C2 | false | CCC12CCC1(CC)C2 | C1OC2CC12 | 123.111 | 27.41 | -0.13202 | 3 | 0 |
80,396 | 2.82245 | 1.30419 | 1.18937 | 1.3119 | 84.24 | -0.2473 | 0.0682 | 0.3155 | 1,187.6255 | 0.20606 | -388.293292 | -388.284204 | -388.28326 | -388.326474 | 36.513 | CC1(C)CC2C(O)C2C1 | CC1(C)CC2C(O)C2C1 | true | CC1C2CC(C)(C)CC12 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
61,811 | 2.80084 | 1.0681 | 0.88464 | 2.6381 | 77.82 | -0.258 | 0.0222 | 0.2802 | 1,365.0857 | 0.168282 | -440.26641 | -440.256373 | -440.255428 | -440.302069 | 36.659 | CC(OC=N)C1(O)CC1 | CC(OC=N)C1(O)CC1 | true | CCCC(C)C1(C)CC1 | C1CC1 | 129.159 | 33.5145 | 0.52347 | 3 | 2 |
72,490 | 2.54602 | 1.81246 | 1.49486 | 1.2712 | 76.8 | -0.2453 | 0.0832 | 0.3285 | 1,000.5347 | 0.184888 | -424.260676 | -424.252979 | -424.252035 | -424.292232 | 31.621 | CC12CCCC(CO1)O2 | CC12CCCC(CO1)O2 | true | CC12CCCC(CC1)C2 | C1CC2COC(C1)O2 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
25,348 | 3.81306 | 1.21793 | 0.92309 | 4.6715 | 69.66 | -0.252 | -0.1005 | 0.1515 | 1,147.6377 | 0.090831 | -452.818142 | -452.810982 | -452.810038 | -452.850246 | 26.166 | O=CC1=NC(=O)NC=C1 | O=Cc1cc[nH]c(=O)n1 | false | CCC1CCCC(C)C1 | O=c1nccc[nH]1 | 124.099 | 30.2452 | -0.4176 | 3 | 1 |
57,080 | 2.57855 | 1.39049 | 1.17015 | 3.9341 | 71.96 | -0.2625 | 0.0051 | 0.2675 | 1,107.0448 | 0.137002 | -418.038391 | -418.029868 | -418.028923 | -418.072313 | 30.373 | CC(C#N)C1COC=N1 | CC(C#N)C1COC=N1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 124.143 | 33.009 | 0.57318 | 3 | 0 |
115,974 | 2.45048 | 1.27912 | 0.88918 | 1.9048 | 84.36 | -0.2374 | 0.0344 | 0.2718 | 1,377.4197 | 0.194344 | -404.3885 | -404.378935 | -404.377991 | -404.422987 | 35.513 | CCC1CCN=C(C)O1 | CCC1CCN=C(C)O1 | true | CCC1CCCC(C)C1 | C1=NCCCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
88,929 | 3.3875 | 0.98828 | 0.8116 | 1.2265 | 70.22 | -0.2565 | -0.0524 | 0.2041 | 1,355.7749 | 0.109103 | -457.721643 | -457.712454 | -457.711509 | -457.756849 | 32.472 | OC1CC1OC(=O)C#C | C#CC(=O)OC1CC1O | false | CCC(C)CC1CC1C | C1CC1 | 126.111 | 29.3368 | -0.704 | 3 | 1 |
10,751 | 2.70695 | 1.73681 | 1.50129 | 2.2149 | 67.55 | -0.2475 | -0.0259 | 0.2216 | 947.7809 | 0.150399 | -384.929651 | -384.92057 | -384.919625 | -384.963531 | 32.3 | CC(C)(C=O)C1CO1 | CC(C)(C=O)C1CO1 | true | CCC(C)(C)C1CC1 | C1CO1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
109,037 | 2.79985 | 1.32016 | 0.9967 | 2.265 | 80.85 | -0.2114 | 0.0203 | 0.2317 | 1,224.9687 | 0.170896 | -403.122649 | -403.113799 | -403.112855 | -403.156121 | 33.587 | CC1N2CC2C=C1CO | CC1C(CO)=CC2CN21 | false | CCC1CC2CC2C1C | C1=CC2CN2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
89,249 | 2.56068 | 1.80481 | 1.3593 | 2.8738 | 73.64 | -0.2443 | 0.0645 | 0.3087 | 999.7127 | 0.158954 | -422.96625 | -422.958473 | -422.957529 | -422.99794 | 31.65 | CC12CC(O)C1C1OC21 | CC12CC(O)C1C1OC12 | false | CC1CC2(C)C3CC3C12 | C1CC2C1C1OC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
59,707 | 2.97068 | 1.21012 | 0.96676 | 1.695 | 84.79 | -0.2545 | 0.082 | 0.3365 | 1,314.9976 | 0.206265 | -388.297737 | -388.288661 | -388.287717 | -388.331434 | 35.298 | CC(C)C1CCC2OC12 | CC(C)C1CCC2OC21 | false | CC(C)C1CCC2CC21 | C1CC2OC2C1 | 126.199 | 36.223 | 1.8198 | 1 | 0 |
18,710 | 3.31701 | 2.15945 | 1.50676 | 1.7533 | 72.06 | -0.2382 | 0.0029 | 0.241 | 875.3024 | 0.155117 | -347.804615 | -347.797494 | -347.79655 | -347.83565 | 28.022 | CC1CC=CC2OC12 | CC1CC=CC2OC12 | true | CC1CCCC2CC12 | C1=CC2OC2CC1 | 110.156 | 31.582 | 1.3498 | 1 | 0 |
188 | 9.20111 | 4.03528 | 2.80507 | 4.6537 | 39.72 | -0.2215 | 0.0207 | 0.2422 | 425.4583 | 0.063077 | -321.276274 | -321.271636 | -321.270692 | -321.3041 | 16.761 | O=C1NC=CO1 | O=c1[nH]cco1 | false | CC1CCCC1 | O=c1[nH]cco1 | 85.062 | 19.3287 | -0.0321 | 2 | 1 |
41,947 | 2.17797 | 1.86665 | 1.53126 | 1.3062 | 83.29 | -0.2348 | 0.0726 | 0.3074 | 1,034.3947 | 0.21131 | -388.32351 | -388.316128 | -388.315184 | -388.354837 | 31.345 | C1CC2CCCC(C1)O2 | C1CC2CCCC(C1)O2 | true | C1CC2CCCC(C1)C2 | C1CC2CCCC(C1)O2 | 126.199 | 36.363 | 2.108 | 1 | 0 |
10,984 | 2.7105 | 2.40173 | 1.96055 | 2.7331 | 67.44 | -0.2309 | 0.0702 | 0.3011 | 803.229 | 0.154186 | -384.922303 | -384.914956 | -384.914012 | -384.953252 | 29.141 | CC12CC(CO1)C2O | CC12CC(CO1)C2O | true | CC1C2CCC1(C)C2 | C1OC2CC1C2 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
41,523 | 3.26174 | 1.41944 | 1.03909 | 0.1563 | 94.31 | -0.1979 | -0.0018 | 0.1961 | 1,193.4596 | 0.186196 | -350.003775 | -349.996113 | -349.995169 | -350.035978 | 30.832 | C1CC2=CCCCC2=C1 | C1=C2CCC=C2CCC1 | false | C1CCC2CCCC2C1 | C1=C2CCC=C2CCC1 | 120.195 | 39.251 | 2.8169 | 0 | 0 |
16,989 | 3.98632 | 2.22554 | 2.11647 | 2.4076 | 64.32 | -0.2364 | 0.0432 | 0.2797 | 715.5662 | 0.132189 | -383.613007 | -383.607277 | -383.606333 | -383.642451 | 24.015 | C1OC2C3CC12CO3 | C1OC2CC13COC23 | false | C1CC23CCC2C1C3 | C1OC2CC13COC23 | 112.128 | 26.53 | 0.1741 | 2 | 0 |
1,116 | 5.68971 | 1.76256 | 1.37597 | 6.0988 | 52.35 | -0.2467 | -0.004 | 0.2427 | 837.6449 | 0.100878 | -377.842223 | -377.834389 | -377.833445 | -377.874949 | 26.787 | CC(=O)NC(N)=O | CC(=O)NC(N)=O | true | CC(C)CC(C)C | 102.093 | 23.4001 | -0.7988 | 2 | 2 | |
96,693 | 2.58023 | 1.20472 | 0.99706 | 2.5021 | 81.71 | -0.2337 | -0.0712 | 0.1625 | 1,274.6678 | 0.156208 | -419.184037 | -419.174049 | -419.173105 | -419.219684 | 35.044 | CN=C(C=O)N1CC1C | CN=C(C=O)N1CC1C | true | CCC(CC)C1CC1C | C1CN1 | 126.159 | 35.591 | -0.0823 | 2 | 0 |
53,424 | 2.68711 | 1.0628 | 0.90286 | 3.102 | 81.77 | -0.2463 | 0.0217 | 0.268 | 1,373.1113 | 0.147894 | -401.947329 | -401.938142 | -401.937198 | -401.983463 | 32.295 | CC#CC1CCOC1=N | CC#CC1CCOC1=N | true | CCCC1CCCC1C | N=C1CCCO1 | 123.155 | 35.2357 | 1.02347 | 2 | 1 |
89,381 | 2.45675 | 1.50512 | 1.16856 | 1.8146 | 85.19 | -0.2453 | 0.0846 | 0.3299 | 1,195.5879 | 0.204673 | -388.313905 | -388.304362 | -388.303418 | -388.347366 | 37.215 | CC1CC2(C)OC2(C)C1 | CC1CC2(C)OC2(C)C1 | true | CC1CC2(C)CC2(C)C1 | C1CC2OC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
47,654 | 2.05851 | 1.78353 | 1.20543 | 3.4379 | 76.71 | -0.2312 | -0.0258 | 0.2054 | 1,086.6173 | 0.16037 | -423.030323 | -423.022178 | -423.021234 | -423.063103 | 31.363 | O=C1CCC=CCOC1 | O=C1CCC=CCOC1 | true | CC1CCCCCCC1 | O=C1CCC=CCOC1 | 126.155 | 34.2 | 0.9221 | 2 | 0 |
42,370 | 2.77779 | 1.03071 | 0.80446 | 1.6457 | 75 | -0.2587 | 0.0082 | 0.2669 | 1,418.581 | 0.132875 | -421.804782 | -421.795337 | -421.794393 | -421.841856 | 33.321 | O=C(CC#C)OC1CC1 | C#CCC(=O)OC1CC1 | false | CCCC(C)CC1CC1 | C1CC1 | 124.139 | 32.564 | 0.7153 | 2 | 0 |
77,008 | 2.6902 | 0.98311 | 0.90646 | 4.1932 | 87.15 | -0.2717 | 0.0396 | 0.3113 | 1,426.2861 | 0.192197 | -367.228841 | -367.218269 | -367.217325 | -367.264513 | 38.57 | CC1C(CC#N)C1(C)C | CC1C(CC#N)C1(C)C | true | CCCC1C(C)C1(C)C | C1CC1 | 123.199 | 36.665 | 2.19218 | 1 | 0 |
7,716 | 3.47311 | 1.97166 | 1.30194 | 1.7732 | 66.55 | -0.2481 | -0.0091 | 0.2391 | 894.4699 | 0.121497 | -395.995503 | -395.9886 | -395.987656 | -396.026811 | 26.154 | N=C1COCC(=N)N1 | N=C1COCC(=N)N1 | true | CC1CCCC(C)C1 | N=C1COCC(=N)N1 | 113.12 | 29.4081 | -0.43926 | 3 | 3 |
56,601 | 3.2435 | 1.01385 | 0.84612 | 0.8367 | 72.5 | -0.2481 | 0.0001 | 0.2482 | 1,341.9515 | 0.147992 | -435.231471 | -435.221937 | -435.220993 | -435.266197 | 34.594 | NC(C(O)C#N)C1CN1 | N#CC(O)C(N)C1CN1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 127.147 | 31.3859 | -1.83002 | 4 | 3 |
109,678 | 2.10904 | 1.15128 | 0.92077 | 1.3138 | 89.66 | -0.2419 | 0.063 | 0.3048 | 1,473.2093 | 0.226401 | -389.491383 | -389.479988 | -389.479044 | -389.527817 | 41.952 | CCC1C(C)C1(O)CC | CCC1C(C)C1(O)CC | true | CCC1C(C)C1(C)CC | C1CC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
109,127 | 4.01562 | 0.94553 | 0.81946 | 4.0215 | 82.8 | -0.2366 | 0.0164 | 0.253 | 1,437.149 | 0.172026 | -403.20631 | -403.197128 | -403.196184 | -403.241367 | 33.522 | CCC1=CCC(=O)NC1 | CCC1=CCC(=O)NC1 | true | CCC1CCC(C)CC1 | O=C1CC=CCN1 | 125.171 | 36.0007 | 0.8427 | 1 | 1 |
11,828 | 3.09799 | 1.79407 | 1.45696 | 1.4267 | 74.75 | -0.2485 | 0.0711 | 0.3195 | 960.7348 | 0.176725 | -348.982056 | -348.973741 | -348.972797 | -349.014463 | 32.231 | CC1CC2(CC2)C1O | CC1CC2(CC2)C1O | true | CC1CC2(CC2)C1C | C1CC2(C1)CC2 | 112.172 | 31.4548 | 1.1673 | 1 | 1 |
20,319 | 6.23685 | 1.4105 | 1.15847 | 2.8056 | 63.47 | -0.2603 | 0.0109 | 0.2712 | 955.095 | 0.097105 | -357.636682 | -357.62973 | -357.628786 | -357.668656 | 24.953 | C#CCC1=NC=NN1 | C#CCc1ncn[nH]1 | false | CCCC1CCCC1 | c1nc[nH]n1 | 107.116 | 28.9197 | -0.0196 | 2 | 1 |
61,310 | 4.72521 | 0.66686 | 0.65292 | 1.6418 | 85.44 | -0.253 | 0.0487 | 0.3017 | 1,781.6986 | 0.179868 | -387.041076 | -387.030802 | -387.029858 | -387.077 | 37.769 | OC(CC#C)CC1CC1 | C#CCC(O)CC1CC1 | false | CCCC(C)CC1CC1 | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
124,408 | 3.35819 | 1.18281 | 1.01068 | 6.0158 | 74.82 | -0.2499 | 0.0134 | 0.2633 | 1,179.7299 | 0.12426 | -396.903934 | -396.895539 | -396.894595 | -396.937914 | 30.44 | CC(C#C)N1C=NN=C1 | C#CC(C)n1cnnc1 | false | CCC(C)C1CCCC1 | c1nnc[nH]1 | 121.143 | 33.566 | 0.4723 | 3 | 0 |
104,209 | 2.63945 | 1.2728 | 1.2257 | 1.939 | 74.51 | -0.248 | 0.0543 | 0.3023 | 1,147.9521 | 0.17003 | -440.234658 | -440.225518 | -440.224574 | -440.268327 | 34.667 | CC1(CO)OCC11CN1 | CC1(CO)OCC12CN2 | false | CCC1(C)CCC12CC2 | C1NC12COC2 | 129.159 | 32.1765 | -0.8904 | 3 | 2 |
27,411 | 2.37867 | 1.63557 | 0.98405 | 4.2929 | 84.93 | -0.2363 | -0.0838 | 0.1525 | 1,156.8816 | 0.125063 | -400.785518 | -400.777564 | -400.77662 | -400.81857 | 29.375 | CC1=CC(=O)C=NC=C1 | Cc1ccncc(=O)c1 | false | CC1CCCCC(C)C1 | O=c1ccccnc1 | 121.139 | 35.244 | 0.75022 | 2 | 0 |
34,672 | 1.7381 | 1.70789 | 1.29669 | 5.8011 | 73.03 | -0.2848 | -0.0247 | 0.2601 | 1,042.2939 | 0.088043 | -378.441807 | -378.433393 | -378.432449 | -378.475269 | 29.954 | C#CC1C(C#N)C1C#N | C#CC1C(C#N)C1C#N | true | CCC1C(CC)C1CC | C1CC1 | 116.123 | 30.529 | 0.52896 | 2 | 0 |
130,400 | 2.1906 | 1.7655 | 0.98972 | 5.4788 | 67.26 | -0.2744 | -0.0637 | 0.2107 | 1,093.0926 | 0.089174 | -448.905206 | -448.897056 | -448.896112 | -448.938999 | 28.453 | NCC1=C(N=NO1)C#N | N#Cc1nnoc1CN | false | CCC1CCCC1CC | c1conn1 | 124.103 | 26.9044 | -0.60002 | 5 | 1 |
41,917 | 2.25835 | 2.10751 | 1.8381 | 0.6099 | 76.53 | -0.2209 | 0.0736 | 0.2945 | 903.6605 | 0.175498 | -403.135557 | -403.128608 | -403.127664 | -403.167052 | 28.382 | C1OC2CCN3C1C3C2 | C1CN2C3COC1CC32 | false | C1CC2C3CCC1CC23 | C1CN2C3COC1CC32 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
101,983 | 2.10775 | 1.03265 | 0.81663 | 0.5381 | 87.02 | -0.2209 | -0.0665 | 0.1544 | 1,527.8749 | 0.179232 | -420.423361 | -420.412056 | -420.411112 | -420.461363 | 39.007 | CNC(C=O)=NC(C)C | CNC(C=O)=NC(C)C | true | CCC(CC)CC(C)C | 128.175 | 37.6947 | 0.2116 | 2 | 1 | |
55,934 | 4.28304 | 0.98944 | 0.89583 | 4.1299 | 72.14 | -0.2362 | 0.0357 | 0.272 | 1,299.1344 | 0.147805 | -439.07636 | -439.068011 | -439.067067 | -439.110092 | 31.715 | NC(=O)CC1OC2CC12 | NC(=O)CC1OC2CC12 | true | CC(C)CC1CC2CC12 | C1OC2CC12 | 127.143 | 30.5794 | -0.3509 | 2 | 1 |
119,024 | 1.81356 | 1.35618 | 0.89458 | 1.6846 | 77.54 | -0.2585 | 0.0496 | 0.3081 | 1,357.1538 | 0.155562 | -422.955516 | -422.945428 | -422.944484 | -422.991484 | 35.793 | COCC1(CC#C)CO1 | C#CCC1(COC)CO1 | false | CCCC1(CCC)CC1 | C1CO1 | 126.155 | 34.009 | 0.4251 | 2 | 0 |
63,074 | 3.09854 | 1.43191 | 1.33738 | 1.8311 | 74.31 | -0.2433 | 0.0746 | 0.3179 | 1,035.452 | 0.158976 | -422.996336 | -422.988347 | -422.987403 | -423.028259 | 32.134 | CC1(O)C2CC3OC3C12 | CC1(O)C2CC3OC3C21 | false | CC1(C)C2CC3CC3C21 | C1C2CC2C2OC12 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
22,104 | 2.94231 | 0.87465 | 0.77011 | 3.6853 | 77.12 | -0.2434 | -0.0027 | 0.2406 | 1,510.8034 | 0.156442 | -456.326838 | -456.316176 | -456.315232 | -456.36463 | 36.538 | CN(CC(C)=NO)C=O | CC(CN(C)C=O)=NO | false | CCC(C)CC(C)CC | 130.147 | 33.5895 | -0.0753 | 3 | 1 | |
44,964 | 2.55564 | 1.79885 | 1.58634 | 4.2841 | 70.53 | -0.2304 | 0.0155 | 0.2459 | 929.2883 | 0.151728 | -439.129284 | -439.12239 | -439.121446 | -439.160325 | 28.237 | O=C1NC2CC1OCC2 | O=C1NC2CCOC1C2 | false | CC1CC2CCCC1C2 | O=C1NC2CCOC1C2 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
10,786 | 4.76246 | 1.58851 | 1.22976 | 0.0809 | 65.88 | -0.2581 | -0.0958 | 0.1622 | 914.1856 | 0.107986 | -382.594929 | -382.588144 | -382.5872 | -382.626251 | 25.167 | O=C1CCC(=O)C=C1 | O=C1C=CC(=O)CC1 | false | CC1CCC(C)CC1 | O=C1C=CC(=O)CC1 | 110.112 | 28.388 | 0.4746 | 2 | 0 |
49,688 | 2.36449 | 1.33817 | 0.99979 | 3.2105 | 82.48 | -0.2363 | -0.0308 | 0.2055 | 1,203.8465 | 0.134355 | -384.635893 | -384.627436 | -384.626492 | -384.669132 | 31.934 | O=CC1C2CCC12C#C | C#CC12CCC1C2C=O | false | CCC1C2CCC12CC | C1CC2CC12 | 120.151 | 33.544 | 0.8447 | 1 | 0 |
84,812 | 3.08476 | 1.07931 | 0.86442 | 0.6962 | 89.03 | -0.2392 | 0.0245 | 0.2636 | 1,374.7075 | 0.182056 | -349.937244 | -349.928012 | -349.927068 | -349.97126 | 35.4 | CC1C=CCC1CC#C | C#CCC1CC=CC1C | false | CCCC1CCCC1C | C1=CCCC1 | 120.195 | 39.861 | 2.2219 | 0 | 0 |
73,287 | 2.385 | 1.71899 | 1.3417 | 2.6848 | 70.76 | -0.2417 | 0.0622 | 0.3039 | 1,019.8215 | 0.16031 | -460.141776 | -460.133906 | -460.132962 | -460.173914 | 30.952 | OC12COC1COCC2 | OC12CCOCC1OC2 | false | CC12CCCCC1CC2 | C1CC2COC2CO1 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
42,624 | 2.84018 | 2.00278 | 1.40438 | 5.3388 | 65.96 | -0.2361 | -0.0807 | 0.1553 | 880.6917 | 0.102187 | -436.665057 | -436.658593 | -436.657649 | -436.69605 | 25.285 | O=C1C2C3CN(C23)C1=O | O=C1C(=O)N2CC3C1C32 | false | CC1C(C)C2C3CC1C32 | O=C1C(=O)N2CC3C1C32 | 123.111 | 27.488 | -0.9741 | 2 | 0 |
127,036 | 3.23171 | 1.10235 | 0.8305 | 0.8434 | 71.76 | -0.1972 | 0.0343 | 0.2315 | 1,356.9773 | 0.135868 | -455.154182 | -455.144985 | -455.144041 | -455.188699 | 32.851 | CCOC1=NNC=C1O | CCOc1n[nH]cc1O | false | CCCC1CCCC1C | c1cn[nH]c1 | 128.131 | 31.4215 | 0.514 | 3 | 2 |
35,258 | 2.94726 | 1.15555 | 0.93337 | 3.06 | 81.21 | -0.2543 | 0.0134 | 0.2677 | 1,285.3221 | 0.159849 | -382.040958 | -382.032436 | -382.031491 | -382.07494 | 31.658 | N#CC1CN1C1CCC1 | N#CC1CN1C1CCC1 | true | CCC1CC1C1CCC1 | C1CC(N2CC2)C1 | 122.171 | 33.746 | 0.74668 | 2 | 0 |
2,985 | 3.92383 | 1.93672 | 1.42478 | 2.7391 | 64.92 | -0.2424 | -0.0173 | 0.2251 | 873.4012 | 0.146661 | -309.717869 | -309.709909 | -309.708964 | -309.750647 | 28.11 | CC(C=O)C1CC1 | CC(C=O)C1CC1 | true | CCC(C)C1CC1 | C1CC1 | 98.145 | 27.952 | 1.2314 | 1 | 0 |
98,570 | 4.16897 | 1.0304 | 0.83925 | 3.2386 | 72.48 | -0.247 | -0.0318 | 0.2152 | 1,358.1364 | 0.136881 | -455.190893 | -455.18185 | -455.180905 | -455.226043 | 30.831 | CNC(=O)C1=NCCO1 | CNC(=O)C1=NCCO1 | true | CCC(C)C1CCCC1 | C1=NCCO1 | 128.131 | 32.3207 | -0.8389 | 3 | 1 |
107,166 | 4.61293 | 1.03239 | 0.96809 | 2.6546 | 78.84 | -0.2238 | 0.0641 | 0.2878 | 1,287.3339 | 0.17075 | -403.058401 | -403.049924 | -403.04898 | -403.091125 | 33.316 | CC1C2C1C1(CO)CN21 | CC1C2C1C1(CO)CN21 | true | CCC12CC1C1C(C)C12 | C1C2C1N1CC21 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
4,235 | 3.49806 | 2.41324 | 1.97382 | 1.7532 | 39.45 | -0.2918 | 0.0719 | 0.3637 | 666.4632 | 0.085292 | -492.026657 | -492.019416 | -492.018471 | -492.058075 | 25.601 | CC(O)C(F)(F)F | CC(O)C(F)(F)F | true | CC(C)C(C)(C)C | 114.066 | 17.7358 | 0.9295 | 1 | 1 | |
118,885 | 2.99964 | 1.08511 | 0.969 | 1.4238 | 82.99 | -0.2264 | 0.0863 | 0.3127 | 1,342.8163 | 0.193278 | -404.292154 | -404.28265 | -404.281706 | -404.326529 | 35.714 | COCC1(C)CC2NC12 | COCC1(C)CC2NC21 | false | CCCC1(C)CC2CC21 | C1CC2NC12 | 127.187 | 35.3117 | 0.3832 | 2 | 1 |
125,008 | 2.39407 | 1.87692 | 1.05939 | 2.1677 | 79.64 | -0.204 | -0.0409 | 0.1631 | 1,079.1204 | 0.125575 | -430.245637 | -430.237305 | -430.23636 | -430.278258 | 31.659 | CC1=C(N)C(=N)NN=N1 | Cc1nn[nH]c(=N)c1N | false | CC1CCCC(C)C1C | N=c1ccnn[nH]1 | 125.135 | 31.3868 | -0.82521 | 4 | 3 |
130,595 | 3.52453 | 1.85955 | 1.2173 | 3.1015 | 67.34 | -0.2656 | -0.1152 | 0.1504 | 902.6985 | 0.080882 | -431.709932 | -431.703911 | -431.702966 | -431.740533 | 22.801 | O=C1C=CC2=NC=NN12 | O=C1C=Cc2ncnn21 | false | CC1CCC2CCCC12 | O=C1C=Cc2ncnn21 | 121.099 | 29.6825 | -0.0549 | 4 | 0 |
30,720 | 2.93081 | 1.19486 | 0.90749 | 1.5329 | 83.61 | -0.1855 | 0.0358 | 0.2213 | 1,336.7912 | 0.170523 | -403.187449 | -403.177606 | -403.176662 | -403.222428 | 36.006 | CCC1=C(C)C(N)=CO1 | CCc1occ(N)c1C | false | CCC1CCC(C)C1C | c1ccoc1 | 125.171 | 37.2354 | 1.73262 | 2 | 1 |
103,529 | 2.43447 | 1.47291 | 1.22359 | 2.3066 | 76.26 | -0.2427 | -0.0133 | 0.2294 | 1,116.8254 | 0.159376 | -419.268778 | -419.259706 | -419.258762 | -419.302386 | 33.801 | CCC1(C)N=CNC1=O | CCC1(C)N=CNC1=O | true | CCC1(C)CCCC1C | O=C1CN=CN1 | 126.159 | 35.3307 | 0.3132 | 2 | 1 |
63,835 | 2.77069 | 1.4812 | 1.22595 | 4.1889 | 74.67 | -0.2689 | 0.0083 | 0.2772 | 1,083.6125 | 0.158575 | -423.047577 | -423.039197 | -423.038253 | -423.080349 | 32.336 | CC1(C)CC2OC(=O)C12 | CC1(C)CC2OC(=O)C21 | false | CC1CC2CC(C)(C)C12 | O=C1OC2CCC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
39,727 | 3.25428 | 1.66287 | 1.62668 | 2.7836 | 77.36 | -0.2363 | 0.0784 | 0.3147 | 924.7822 | 0.163604 | -382.034916 | -382.028469 | -382.027525 | -382.065401 | 27.544 | C1NC11C2C3CC1CN23 | C1C2C3N2CC1C31CN1 | false | C1C2C3CC1C1(CC1)C23 | C1C2C3N2CC1C31CN1 | 122.171 | 33.1227 | -0.5853 | 2 | 1 |
12,919 | 3.43428 | 1.56227 | 1.29642 | 2.2111 | 67.74 | -0.2357 | 0.0652 | 0.3009 | 997.9139 | 0.152994 | -384.88926 | -384.88102 | -384.880076 | -384.922133 | 30.399 | CC12COC1C2CO | CC12COC1C2CO | true | CCC1C2CCC12C | C1OC2CC12 | 114.144 | 28.4228 | 0.0136 | 2 | 1 |
91,082 | 3.38136 | 1.50522 | 1.33229 | 2.2697 | 73.42 | -0.2485 | -0.0177 | 0.2308 | 999.0796 | 0.136188 | -421.764696 | -421.757447 | -421.756503 | -421.796351 | 28.45 | CC1OC2C3OC3C=C12 | CC1OC2C1=CC1OC12 | false | CC1CC2C1CC1CC12 | C1=C2COC2C2OC12 | 124.139 | 31.079 | 0.4811 | 2 | 0 |
89,766 | 2.29972 | 1.51833 | 1.05571 | 2.1227 | 81.75 | -0.2513 | 0.0451 | 0.2964 | 1,184.3602 | 0.156981 | -385.825697 | -385.816654 | -385.81571 | -385.859505 | 34.308 | CC1CC2(CO2)C1C#C | C#CC1C(C)CC12CO2 | false | CCC1C(C)CC12CC2 | C1CC2(C1)CO2 | 122.167 | 34.787 | 1.0446 | 1 | 0 |
62,806 | 3.04328 | 1.32757 | 1.1469 | 2.5462 | 68.93 | -0.2391 | -0.0314 | 0.2076 | 1,091.2538 | 0.132801 | -458.911899 | -458.90329 | -458.902346 | -458.944911 | 32.377 | CC1(O)C2OC(C=O)C12 | CC1(O)C2OC(C=O)C21 | false | CCC1CC2C1C2(C)C | C1OC2CC12 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
21,646 | 7.24327 | 1.36516 | 1.14989 | 1.8177 | 67.2 | -0.2165 | -0.03 | 0.1865 | 955.7881 | 0.08562 | -373.697737 | -373.690808 | -373.689864 | -373.728591 | 26.021 | NC1=NNC(=N1)C#C | C#Cc1nc(N)n[nH]1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 108.104 | 28.7301 | -0.6318 | 3 | 2 |
2,235 | 4.96428 | 2.77247 | 2.16885 | 1.8071 | 61.24 | -0.2417 | 0.0064 | 0.2481 | 647.8958 | 0.125258 | -308.513516 | -308.507357 | -308.506413 | -308.543051 | 24.013 | CC12OC1CC=C2 | CC12C=CCC1O2 | false | CC12CCCC1C2 | C1=CC2OC2C1 | 96.129 | 27.035 | 1.1038 | 1 | 0 |
63,544 | 2.93884 | 1.34409 | 1.22285 | 1.8226 | 79.98 | -0.2186 | 0.0776 | 0.2962 | 1,123.4959 | 0.169843 | -403.080852 | -403.072163 | -403.071219 | -403.113685 | 34.304 | CC1(O)CC11CC2NC12 | CC1(O)CC12CC1NC12 | false | CC1(C)CC12CC1CC12 | C1CC12CC1NC12 | 125.171 | 33.0025 | -0.1284 | 2 | 2 |
49,816 | 2.96313 | 1.27426 | 0.99964 | 3.9716 | 64.64 | -0.2677 | -0.0786 | 0.1891 | 1,134.0491 | 0.099466 | -473.852203 | -473.844182 | -473.843238 | -473.886297 | 28.298 | N=C1OC(CC1=O)C=O | N=C1OC(C=O)CC1=O | false | CCC1CC(C)C(C)C1 | N=C1OCCC1=O | 127.099 | 28.2877 | -0.47943 | 4 | 1 |
16,986 | 4.01935 | 2.19734 | 2.08782 | 1.117 | 64.2 | -0.2407 | 0.0414 | 0.2821 | 719.7229 | 0.132212 | -383.609313 | -383.603589 | -383.602645 | -383.638741 | 24.136 | C1OC23CC(OC2)C13 | C1OC23COC(C2)C13 | false | C1CC23CCC2C1C3 | C1OC23COC(C2)C13 | 112.128 | 26.53 | 0.1741 | 2 | 0 |
93,174 | 2.78359 | 1.3998 | 0.9697 | 5.2985 | 74.95 | -0.2524 | -0.0621 | 0.1903 | 1,200.9045 | 0.14746 | -439.12089 | -439.112314 | -439.11137 | -439.155036 | 31.873 | CC1CCC(=O)C(=N)O1 | CC1CCC(=O)C(=N)O1 | true | CC1CCC(C)C(C)C1 | N=C1OCCCC1=O | 127.143 | 32.5147 | 0.73167 | 3 | 1 |
99,849 | 2.03937 | 1.2615 | 1.19203 | 4.4439 | 78.61 | -0.2343 | 0.0267 | 0.261 | 1,234.555 | 0.182575 | -416.581659 | -416.570831 | -416.569887 | -416.616774 | 40.22 | CC(N)C(N)(CN)C#N | CC(N)C(N)(C#N)CN | false | CCC(C)(CC)C(C)C | 128.179 | 35.2352 | -1.48662 | 4 | 3 | |
125,355 | 3.04073 | 1.31893 | 1.03106 | 3.9523 | 71.43 | -0.264 | -0.0188 | 0.2451 | 1,124.9343 | 0.113426 | -412.999332 | -412.991117 | -412.990173 | -413.032975 | 28.821 | CC1=CN=NN1CC#N | Cc1cnnn1CC#N | false | CCCC1CCCC1C | c1c[nH]nn1 | 122.131 | 30.372 | 0.1101 | 4 | 0 |
17,873 | 3.35269 | 2.0909 | 1.97391 | 2.0687 | 64.16 | -0.239 | -0.0152 | 0.2238 | 764.4206 | 0.132719 | -383.741301 | -383.734968 | -383.734024 | -383.771648 | 24.845 | O=C1C2CC1COC2 | O=C1C2COCC1C2 | false | CC1C2CCCC1C2 | O=C1C2COCC1C2 | 112.128 | 27.423 | 0.2218 | 2 | 0 |
3,831 | 5.88367 | 2.92093 | 1.95191 | 4.3351 | 56.67 | -0.2322 | -0.0466 | 0.1856 | 597.758 | 0.081931 | -335.619981 | -335.614602 | -335.613658 | -335.649265 | 19.72 | N=C1C=NNC=N1 | N=c1cn[nH]cn1 | false | CC1CCCCC1 | N=c1cn[nH]cn1 | 96.093 | 22.2374 | -0.71583 | 3 | 2 |
111,950 | 3.20118 | 1.29256 | 0.99379 | 4.4917 | 71.49 | -0.2304 | -0.058 | 0.1724 | 1,170.9523 | 0.135169 | -458.970689 | -458.961953 | -458.961008 | -459.005344 | 31.674 | COC1C=CC(=O)C1O | COC1C=CC(=O)C1O | true | CCC1CCC(C)C1C | O=C1C=CCC1 | 128.127 | 30.9508 | -0.4988 | 3 | 1 |
109,853 | 2.97917 | 0.95203 | 0.85318 | 4.0885 | 70.72 | -0.2383 | 0.0253 | 0.2635 | 1,377.764 | 0.14691 | -476.212642 | -476.203117 | -476.202173 | -476.24802 | 34.234 | OCC1C(O)C1NC=O | O=CNC1C(O)C1CO | false | CCCC1C(C)C1CC | C1CC1 | 131.131 | 29.5703 | -1.916 | 3 | 3 |
103,910 | 2.51869 | 1.14281 | 0.97304 | 5.0344 | 73.37 | -0.2636 | 0.0145 | 0.2781 | 1,297.9719 | 0.15554 | -460.1555 | -460.145505 | -460.144561 | -460.190767 | 35.331 | COC1(C)CC1OC=O | COC1(C)CC1OC=O | true | CCCC1CC1(C)CC | C1CC1 | 130.143 | 30.968 | 0.3368 | 3 | 0 |
17,991 | 4.27259 | 1.71928 | 1.47453 | 5.8236 | 65.31 | -0.2348 | 0.0187 | 0.2536 | 857.0698 | 0.121026 | -358.791606 | -358.784859 | -358.783914 | -358.822652 | 25.636 | N#CC1NC2CNC12 | N#CC1NC2CNC12 | true | CCC1CC2CCC12 | C1NC2CNC12 | 109.132 | 28.1154 | -1.17782 | 3 | 2 |
83,801 | 2.58915 | 1.67864 | 1.41983 | 2.5845 | 77.6 | -0.2124 | 0.0661 | 0.2785 | 1,006.7008 | 0.173853 | -403.103359 | -403.095852 | -403.094908 | -403.134812 | 31.043 | OC1C2CCN3CC3C12 | OC1C2CCN3CC3C12 | true | CC1C2CCC3CC3C12 | C1CN2CC2C2CC12 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
52,491 | 7.62099 | 0.48287 | 0.45795 | 2.2743 | 97.93 | -0.2284 | -0.0163 | 0.212 | 2,369.2515 | 0.131389 | -384.672428 | -384.661428 | -384.660484 | -384.713983 | 35.898 | CC#CC#CCC(C)=O | CC#CC#CCC(C)=O | true | CCCCCCC(C)C | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
94,410 | 2.65155 | 1.35306 | 1.20734 | 2.4245 | 72.9 | -0.2557 | 0.0134 | 0.269 | 1,112.3718 | 0.147444 | -439.063497 | -439.055112 | -439.054168 | -439.096856 | 31.028 | CC1OCC11COC1=N | CC1OCC12COC2=N | false | CC1CCC12CCC2C | N=C1OCC12COC2 | 127.143 | 31.5257 | 0.39897 | 3 | 1 |
45,753 | 3.10089 | 1.34135 | 1.01878 | 2.756 | 74.97 | -0.2356 | -0.0168 | 0.2189 | 1,162.8265 | 0.137204 | -418.036227 | -418.028394 | -418.02745 | -418.069463 | 29.189 | O=C1CN=CN1C1CC1 | O=C1CN=CN1C1CC1 | true | CC1CCCC1C1CC1 | O=C1CN=CN1C1CC1 | 124.143 | 33.227 | 0.0193 | 2 | 0 |
6,553 | 3.11903 | 1.5458 | 1.39685 | 2.6939 | 71.25 | -0.2522 | 0.062 | 0.3142 | 1,022.7942 | 0.173846 | -386.126141 | -386.116718 | -386.115774 | -386.159703 | 35.355 | CC1OC1C(C)(C)O | CC1OC1C(C)(C)O | true | CC1CC1C(C)(C)C | C1CO1 | 116.16 | 30.6328 | 0.5446 | 2 | 1 |
46,527 | 3.79341 | 1.27638 | 1.11884 | 6.1468 | 65.65 | -0.2749 | 0.0406 | 0.3155 | 1,079.9052 | 0.125698 | -475.031109 | -475.023474 | -475.022529 | -475.064054 | 28.136 | O=C1OCC2(CN2)CO1 | O=C1OCC2(CN2)CO1 | true | CC1CCC2(CC1)CC2 | O=C1OCC2(CN2)CO1 | 129.115 | 28.0337 | -0.5048 | 4 | 1 |
28,880 | 2.26457 | 1.79675 | 1.00997 | 2.6738 | 83.7 | -0.1956 | 0.0153 | 0.2108 | 1,146.7584 | 0.148939 | -402.023048 | -402.014509 | -402.013565 | -402.055637 | 33.519 | CC1=C(N)C=CC=C1O | Cc1c(N)cccc1O | false | CC1CCCC(C)C1C | c1ccccc1 | 123.155 | 37.2562 | 1.28282 | 2 | 2 |
92,592 | 2.08357 | 1.56223 | 1.43288 | 1.2652 | 84.07 | -0.2462 | 0.0792 | 0.3254 | 1,118.6494 | 0.20685 | -388.303693 | -388.294881 | -388.293936 | -388.336556 | 35.479 | CC1CC2CCCC12O | CC1CC2CCCC12O | true | CC1CC2CCCC12C | C1CC2CCC2C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
44,590 | 3.47956 | 1.77205 | 1.415 | 4.2504 | 69.94 | -0.2506 | -0.0508 | 0.1998 | 894.04 | 0.114944 | -416.766256 | -416.759935 | -416.758991 | -416.796897 | 25.208 | O=C1CC2C3CN=C1N23 | O=C1CC2C3CN=C1N32 | false | CC1CC2C3CCC1C32 | O=C1CC2C3CN=C1N32 | 122.127 | 31.341 | -0.5759 | 3 | 0 |
122,164 | 3.08994 | 0.72839 | 0.66154 | 1.9814 | 83.02 | -0.2434 | 0.0744 | 0.3178 | 1,812.698 | 0.203004 | -425.411393 | -425.400513 | -425.399569 | -425.447651 | 40.107 | CCCCC1(O)CC1O | CCCCC1(O)CC1O | true | CCCCC1(C)CC1C | C1CC1 | 130.187 | 35.0986 | 0.6723 | 2 | 2 |
48,854 | 2.91696 | 1.40945 | 1.16148 | 2.5821 | 72.59 | -0.2358 | -0.0294 | 0.2064 | 1,088.5981 | 0.14851 | -439.062789 | -439.054933 | -439.053988 | -439.095306 | 29.92 | O=CC12CN1CCOC2 | O=CC12COCCN1C2 | false | CCC12CCCCC1C2 | C1CN2CC2CO1 | 127.143 | 31.187 | -0.7301 | 3 | 0 |
82,534 | 2.26208 | 1.60073 | 1.32857 | 1.6393 | 86.25 | -0.2162 | 0.0827 | 0.2989 | 1,120.8773 | 0.193424 | -367.160844 | -367.15175 | -367.150806 | -367.193938 | 35.632 | CC1N2CC3(CC3)C12C | CC1N2CC3(CC3)C12C | true | CC1C2CC3(CC3)C12C | C1C2N1CC21CC1 | 123.199 | 36.24 | 1.243 | 1 | 0 |
84,463 | 4.23984 | 1.19085 | 1.04238 | 1.8786 | 81.08 | -0.2473 | -0.0129 | 0.2345 | 1,166.195 | 0.134518 | -384.64465 | -384.636476 | -384.635532 | -384.677051 | 31.816 | CC1C=CC2(OC12)C#C | C#CC12C=CC(C)C1O2 | false | CCC12CCC(C)C1C2 | C1=CC2OC2C1 | 120.151 | 34.741 | 0.9631 | 1 | 0 |
33,437 | 2.23142 | 2.00903 | 1.20305 | 4.2789 | 77.01 | -0.2569 | -0.0213 | 0.2356 | 1,002.3822 | 0.112338 | -379.55367 | -379.546095 | -379.545151 | -379.585555 | 29.343 | C#CC1(C#N)C2CN1C2 | C#CC1(C#N)C2CN1C2 | true | CCC1(CC)C2CC1C2 | C1C2CN1C2 | 118.139 | 32.24 | -0.17262 | 2 | 0 |
30,042 | 2.42072 | 1.86673 | 1.06183 | 2.527 | 81.56 | -0.1826 | -0.014 | 0.1687 | 1,093.1 | 0.138105 | -418.084781 | -418.076549 | -418.075605 | -418.117492 | 31.533 | CN1C=CC=C(N)C1=O | Cn1cccc(N)c1=O | false | CC1CCCC(C)C1C | O=c1cccc[nH]1 | 124.143 | 36.0954 | -0.0325 | 3 | 1 |
68,414 | 2.50545 | 1.82131 | 1.41179 | 1.4666 | 81.89 | -0.2435 | 0.0746 | 0.3181 | 1,014.0604 | 0.184165 | -387.070147 | -387.062415 | -387.061471 | -387.101692 | 32.542 | OC12CC(C1)CC21CC1 | OC12CC(C1)CC21CC1 | true | CC12CC(C1)CC21CC1 | C1C2CC1C1(CC1)C2 | 124.183 | 33.9578 | 1.3114 | 1 | 1 |
89,498 | 2.95323 | 1.33215 | 1.12852 | 1.3945 | 85.65 | -0.2307 | 0.0081 | 0.2388 | 1,186.4029 | 0.18231 | -387.076027 | -387.067295 | -387.066351 | -387.108952 | 34.491 | CC1CC2(O)CCC2=C1 | CC1C=C2CCC2(O)C1 | false | CC1CC2CCC2(C)C1 | C1=C2CCC2CC1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
113,783 | 2.90541 | 0.95676 | 0.9162 | 1.8707 | 85.63 | -0.2519 | 0.081 | 0.3329 | 1,451.2022 | 0.203897 | -388.26267 | -388.252628 | -388.251683 | -388.298217 | 37.623 | CCC1CC1C1(C)CO1 | CCC1CC1C1(C)CO1 | true | CCC1CC1C1(C)CC1 | C1CC1C1CO1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
64,396 | 2.2256 | 1.55331 | 1.14868 | 3.4014 | 71.53 | -0.2669 | 0.0269 | 0.2938 | 1,106.5916 | 0.147289 | -439.101496 | -439.092635 | -439.091691 | -439.13538 | 33.077 | CC1(O)COCC1C#N | CC1(O)COCC1C#N | true | CCC1CCCC1(C)C | C1CCOC1 | 127.143 | 30.5458 | -0.09262 | 3 | 1 |
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