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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
19,139 | 3.33985 | 1.66617 | 1.33578 | 3.9681 | 69.17 | -0.2407 | -0.0185 | 0.2221 | 956.9032 | 0.141787 | -363.829529 | -363.821675 | -363.82073 | -363.862031 | 28.927 | O=CC1(CC1)C1NC1 | O=CC1(C2CN2)CC1 | false | CCC1(C2CC2)CC1 | C1CC1C1CN1 | 111.144 | 29.5217 | -0.0627 | 2 | 1 |
23,401 | 3.00504 | 1.45917 | 1.41322 | 1.4346 | 72.57 | -0.2398 | -0.0065 | 0.2334 | 981.9542 | 0.125594 | -437.82419 | -437.817089 | -437.816145 | -437.855567 | 28.296 | ON=C1C2COC1C=C2 | ON=C1C2C=CC1OC2 | false | CCC1C2CCC1CC2 | N=C1C2C=CC1OC2 | 125.127 | 31.5915 | 0.4014 | 3 | 1 |
52,148 | 6.04409 | 0.7242 | 0.71442 | 1.0589 | 69.88 | -0.2486 | -0.0352 | 0.2134 | 1,550.6559 | 0.133286 | -458.878051 | -458.869604 | -458.86866 | -458.912905 | 29.921 | O=CCOC1C2CC1O2 | O=CCOC1C2CC1O2 | true | CCCCC1C2CC1C2 | C1C2CC1O2 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
99,770 | 1.86287 | 1.33935 | 0.8341 | 1.726 | 88.65 | -0.2522 | 0.0849 | 0.3371 | 1,469.8668 | 0.227872 | -389.477496 | -389.466735 | -389.465791 | -389.513292 | 40.551 | CC(C)C(CO)C1CC1 | CC(C)C(CO)C1CC1 | true | CCC(C(C)C)C1CC1 | C1CC1 | 128.215 | 38.1378 | 1.6609 | 1 | 1 |
60,776 | 3.56418 | 0.93139 | 0.83557 | 3.489 | 62.1 | -0.2614 | -0.0649 | 0.1965 | 1,327.2653 | 0.098649 | -511.011907 | -511.003058 | -511.002114 | -511.046546 | 30.392 | OC(C=O)C(=O)NC=O | O=CNC(=O)C(O)C=O | false | CCCC(C)C(C)CC | 131.087 | 26.2775 | -2.1812 | 4 | 2 | |
121,846 | 2.9529 | 0.77845 | 0.72815 | 2.8815 | 79.19 | -0.2564 | 0.0635 | 0.3198 | 1,698.9148 | 0.202107 | -462.556869 | -462.545428 | -462.544484 | -462.593797 | 41.172 | CCOCC(C)(O)CO | CCOCC(C)(O)CO | true | CCCCC(C)(C)CC | 134.175 | 34.2026 | -0.2338 | 3 | 2 | |
127,644 | 3.34536 | 1.38792 | 1.05668 | 2.2704 | 76.08 | -0.2349 | 0.0058 | 0.2406 | 1,115.7253 | 0.137625 | -418.001289 | -417.993378 | -417.992433 | -418.034014 | 29.289 | CN1N=CC=C1C1CO1 | Cn1nccc1C1CO1 | false | CC1CCCC1C1CC1 | c1cc(C2CO2)[nH]n1 | 124.143 | 31.901 | 0.4914 | 3 | 0 |
54,572 | 3.54774 | 1.39983 | 1.15712 | 2.9439 | 76.65 | -0.24 | -0.0176 | 0.2224 | 1,083.505 | 0.147292 | -401.903315 | -401.895349 | -401.894405 | -401.936319 | 30.18 | CC(=O)C12CC3CN1C23 | CC(=O)C12CC3CN1C32 | false | CC(C)C12CC3CC1C32 | C1C2CN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
1,284 | 6.16631 | 1.45706 | 1.25058 | 6.1962 | 57.97 | -0.2479 | 0.0284 | 0.2763 | 945.5531 | 0.137311 | -362.946707 | -362.939101 | -362.938157 | -362.978786 | 26.832 | C[NH2+]CCC([O-])=O | C[NH2+]CCC(=O)[O-] | false | CCCCC(C)C | 103.121 | 22.3404 | -2.6804 | 2 | 1 | |
120,367 | 3.37784 | 1.11311 | 0.88846 | 2.3297 | 66.12 | -0.2655 | -0.0293 | 0.2362 | 1,277.6538 | 0.123646 | -475.050717 | -475.042195 | -475.04125 | -475.085048 | 29.554 | COCC1N=COC1=O | COCC1N=COC1=O | true | CCCC1CCCC1C | O=C1CN=CO1 | 129.115 | 30.248 | -0.4135 | 4 | 0 |
34,083 | 3.69982 | 1.59411 | 1.39657 | 4.3172 | 69.06 | -0.2718 | -0.0352 | 0.2365 | 903.0483 | 0.102951 | -395.692626 | -395.686283 | -395.685338 | -395.723257 | 25.262 | N#CC12CC3C1N3C=N2 | N#CC12CC3C1N3C=N2 | true | CCC12CCC3C(C1)C32 | C1=NC2CC3C2N13 | 119.127 | 30.868 | -0.25282 | 3 | 0 |
118,235 | 2.97337 | 0.77963 | 0.65115 | 1.7399 | 83.06 | -0.2377 | 0.0806 | 0.3183 | 1,767.623 | 0.203179 | -425.40026 | -425.389495 | -425.38855 | -425.437113 | 38.905 | CC(CCO)OC1CC1 | CC(CCO)OC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
54,328 | 2.50218 | 1.27254 | 0.94808 | 4.7609 | 69.71 | -0.25 | -0.0428 | 0.2072 | 1,237.524 | 0.131476 | -458.9667 | -458.957051 | -458.956107 | -459.002322 | 33.518 | CC(=O)C1(CC=O)CO1 | CC(=O)C1(CC=O)CO1 | true | CCCC1(C(C)C)CC1 | C1CO1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
72,732 | 2.71416 | 1.95503 | 1.58074 | 1.7493 | 74.89 | -0.2262 | 0.0513 | 0.2776 | 918.8143 | 0.16027 | -422.917403 | -422.910432 | -422.909488 | -422.948041 | 30.321 | OC12CCC11CCC2O1 | OC12CCC13CCC2O3 | false | CC12CCC13CCC2C3 | C1CC23CCC2C1O3 | 126.155 | 31.0218 | 0.4427 | 2 | 1 |
77,292 | 3.71344 | 0.86957 | 0.74049 | 2.0463 | 71.45 | -0.2537 | -0.0351 | 0.2186 | 1,468.8782 | 0.132813 | -458.994475 | -458.985187 | -458.984242 | -459.030128 | 32.32 | CC1C(CC1=O)OC=O | CC1C(=O)CC1OC=O | false | CCCC1CC(C)C1C | O=C1CCC1 | 128.127 | 29.725 | 0.1369 | 3 | 0 |
42,450 | 3.4263 | 0.95894 | 0.90905 | 2.1773 | 71.86 | -0.2618 | 0.0225 | 0.2843 | 1,333.4374 | 0.122349 | -437.849518 | -437.840448 | -437.839504 | -437.884873 | 31.76 | O=C(OCC#C)N1CC1 | C#CCOC(=O)N1CC1 | false | CCCCC(C)C1CC1 | C1CN1 | 125.127 | 31.754 | 0.0718 | 2 | 0 |
74,251 | 3.26256 | 1.29916 | 1.07758 | 4.5716 | 78.34 | -0.2417 | -0.0068 | 0.2349 | 1,138.7519 | 0.136615 | -380.865899 | -380.857894 | -380.85695 | -380.898471 | 30.255 | CC1=CC(C#N)N2CC12 | CC1=CC(C#N)N2CC12 | true | CCC1CC(C)C2CC12 | C1=CC2CN2C1 | 120.155 | 33.652 | 0.52268 | 2 | 0 |
5,669 | 5.36215 | 2.24199 | 1.58097 | 5.1094 | 64.92 | -0.1877 | 0.0338 | 0.2215 | 737.0968 | 0.099479 | -357.681193 | -357.675129 | -357.674184 | -357.711056 | 23.473 | N1C=CC2=C1NC=N2 | c1cc2nc[nH]c2[nH]1 | false | C1CC2CCCC2C1 | c1cc2nc[nH]c2[nH]1 | 107.116 | 30.4444 | 0.891 | 1 | 2 |
77,578 | 2.80627 | 1.41982 | 1.22266 | 3.9289 | 76.42 | -0.225 | 0.0688 | 0.2937 | 1,103.9722 | 0.159191 | -419.132136 | -419.123532 | -419.122588 | -419.165103 | 33.246 | CC12NC1C1(CN1)C2O | CC12NC1C1(CN1)C2O | true | CC1C2(C)CC2C12CC2 | C1NC12CC1NC12 | 126.159 | 32.0692 | -1.5666 | 3 | 3 |
104,945 | 2.9715 | 0.8512 | 0.71256 | 4.9638 | 81.77 | -0.2748 | -0.0486 | 0.2262 | 1,522.9071 | 0.112021 | -416.755513 | -416.74648 | -416.745536 | -416.790272 | 31.828 | OCC1(CN1)C#CC#N | N#CC#CC1(CO)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 122.127 | 31.2085 | -1.15232 | 3 | 2 |
56,133 | 4.95513 | 0.72996 | 0.64021 | 3.8379 | 64.78 | -0.2613 | -0.0783 | 0.183 | 1,623.9766 | 0.109828 | -491.11661 | -491.106641 | -491.105696 | -491.154461 | 32.781 | NC(=O)COC(=N)C=O | N=C(C=O)OCC(N)=O | false | CCC(C)CCC(C)C | 130.103 | 28.9371 | -1.33553 | 4 | 2 | |
127,149 | 4.37444 | 0.8956 | 0.86194 | 3.8576 | 74.37 | -0.2294 | -0.0374 | 0.1919 | 1,390.8619 | 0.146753 | -435.226603 | -435.217807 | -435.216863 | -435.260962 | 31.668 | CN(C)CC1=CON=N1 | CN(C)Cc1conn1 | false | CC(C)CC1CCCC1 | c1conn1 | 127.147 | 31.689 | 0.1312 | 4 | 0 |
93,635 | 3.1867 | 1.24019 | 1.00964 | 4.4518 | 75.49 | -0.2412 | 0.0245 | 0.2657 | 1,200.9814 | 0.160201 | -419.219642 | -419.210541 | -419.209596 | -419.253551 | 33.813 | CC1CNC(C#N)C1O | CC1CNC(C#N)C1O | true | CCC1CCC(C)C1C | C1CCNC1 | 126.159 | 32.5745 | -0.52122 | 3 | 2 |
102,080 | 2.51309 | 1.16121 | 0.91309 | 2.8958 | 70.57 | -0.2302 | -0.0427 | 0.1875 | 1,291.9937 | 0.14412 | -476.220383 | -476.210263 | -476.209319 | -476.256044 | 35.043 | CNC(C=O)C(O)C=O | CNC(C=O)C(O)C=O | true | CCC(C)C(CC)CC | 131.131 | 30.9825 | -1.6669 | 4 | 2 | |
88,315 | 3.18403 | 0.97021 | 0.92119 | 4.9346 | 79.8 | -0.2357 | -0.0144 | 0.2213 | 1,372.3133 | 0.158729 | -419.221838 | -419.212184 | -419.21124 | -419.258053 | 34.353 | CC1CC1C(=O)NC=N | CC1CC1C(=O)NC=N | true | CCCC(C)C1CC1C | C1CC1 | 126.159 | 34.1974 | 0.36567 | 2 | 2 |
132,086 | 2.9839 | 1.37559 | 0.94711 | 3.3048 | 73.59 | -0.211 | -0.0451 | 0.1658 | 1,146.4369 | 0.112813 | -461.986302 | -461.978495 | -461.97755 | -462.018747 | 29.349 | CC1=C(F)C=CC(=O)N1 | Cc1[nH]c(=O)ccc1F | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 127.118 | 31.7577 | 0.82242 | 1 | 1 |
74,820 | 3.8211 | 1.16694 | 0.99862 | 4.7251 | 75.94 | -0.26 | -0.0199 | 0.2401 | 1,184.0697 | 0.123856 | -400.756766 | -400.748825 | -400.74788 | -400.789174 | 30.021 | CC1=CC2OC2(C1)C#N | CC1=CC2OC2(C#N)C1 | false | CCC12CC(C)CC1C2 | C1=CC2OC2C1 | 121.139 | 31.591 | 0.99758 | 2 | 0 |
66,448 | 3.12894 | 1.64522 | 1.49714 | 1.647 | 82.11 | -0.2095 | 0.0858 | 0.2952 | 997.4203 | 0.171207 | -365.932762 | -365.925064 | -365.92412 | -365.964273 | 31.385 | CC12C3C1C1(C)C2CN31 | CC12C3C1C1(C)C2CN31 | true | CC12C3CC1C1(C)C3C21 | C1C2C3C4C2N1C34 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
34,377 | 2.50833 | 1.60598 | 1.28867 | 0.8222 | 86.82 | -0.243 | 0.0154 | 0.2585 | 1,066.1835 | 0.159967 | -348.725046 | -348.71712 | -348.716176 | -348.757229 | 31.771 | C#CC12CCC1CC=C2 | C#CC12C=CCC1CC2 | false | CCC12CCCC1CC2 | C1=CC2CCC2C1 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
91,932 | 2.09597 | 1.71922 | 1.50855 | 1.4892 | 77.34 | -0.2592 | 0.0717 | 0.3309 | 1,037.9709 | 0.182167 | -424.226071 | -424.217181 | -424.216237 | -424.258621 | 35.776 | CC1(O)C2CC2CC1O | CC1(O)C(O)CC2CC21 | false | CC1CC2CC2C1(C)C | C1CC2CC2C1 | 128.171 | 32.8446 | 0.1381 | 2 | 2 |
26,895 | 3.1059 | 1.48322 | 1.00961 | 3.8719 | 78.84 | -0.1941 | -0.0486 | 0.1455 | 1,106.7805 | 0.114061 | -450.148791 | -450.140727 | -450.139783 | -450.181217 | 30.848 | NC1=C(N)N=CC(=N)O1 | N=c1cnc(N)c(N)o1 | false | CC1CCC(C)C(C)C1 | N=c1cncco1 | 126.119 | 31.1825 | -0.68153 | 5 | 3 |
30,024 | 3.31249 | 1.67325 | 1.13185 | 3.9986 | 67.45 | -0.1792 | 0.027 | 0.2062 | 1,016.445 | 0.114311 | -453.933505 | -453.925923 | -453.924979 | -453.965934 | 27.372 | CN1C=NC2=C1OCO2 | Cn1cnc2c1OCO2 | false | CC1CCC2CCCC12 | c1nc2c([nH]1)OCO2 | 126.115 | 29.331 | 0.1488 | 4 | 0 |
105,479 | 2.2203 | 1.14046 | 0.87135 | 2.7824 | 80.75 | -0.2477 | 0.0329 | 0.2807 | 1,410.8701 | 0.156147 | -422.964265 | -422.95392 | -422.952976 | -423.002017 | 35.125 | COC1(COC1)C#CC | CC#CC1(OC)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 126.155 | 34.009 | 0.4251 | 2 | 0 |
92,514 | 2.30819 | 1.70615 | 1.39178 | 3.7345 | 73.97 | -0.2306 | -0.0327 | 0.1979 | 1,025.5613 | 0.160392 | -423.03393 | -423.025866 | -423.024921 | -423.066674 | 30.63 | CC1CC2COC2C1=O | CC1CC2COC2C1=O | true | CC1CC2CCC2C1C | O=C1CCC2COC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
57,497 | 4.05431 | 0.67103 | 0.66253 | 5.3834 | 93.71 | -0.2816 | -0.0374 | 0.2442 | 1,761.1635 | 0.168288 | -366.020049 | -366.009642 | -366.008697 | -366.055521 | 38.024 | CC(C)(C)CC#CC#N | CC(C)(C)CC#CC#N | true | CCCCCC(C)(C)C | 121.183 | 37.461 | 1.94958 | 1 | 0 | |
35,329 | 4.75864 | 0.96508 | 0.92301 | 2.2739 | 74.45 | -0.2515 | 0.0145 | 0.2659 | 1,278.5671 | 0.134246 | -421.745386 | -421.737012 | -421.736068 | -421.779331 | 30.903 | C#CC1CC2(COC2)O1 | C#CC1CC2(COC2)O1 | true | CCC1CC2(CCC2)C1 | C1CC2(COC2)O1 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
11,326 | 4.75463 | 1.49006 | 1.151 | 0.8591 | 67.24 | -0.243 | 0.0028 | 0.2459 | 1,000.1869 | 0.119905 | -396.012046 | -396.004346 | -396.003402 | -396.044531 | 27.352 | CN=C1COC(=N)N1 | CN=C1COC(=N)N1 | true | CCC1CCC(C)C1 | N=C1COC(=N)N1 | 113.12 | 30.1734 | -0.43073 | 3 | 2 |
72,821 | 2.63749 | 1.56426 | 1.31975 | 2.8994 | 71.58 | -0.2245 | -0.0271 | 0.1974 | 1,033.4682 | 0.147432 | -439.079396 | -439.07118 | -439.070236 | -439.112363 | 31.095 | CC12CNC1C(=O)CO2 | CC12CNC1C(=O)CO2 | true | CC1CCC2(C)CCC12 | O=C1COC2CNC12 | 127.143 | 31.1547 | -0.6838 | 3 | 1 |
78,187 | 2.90664 | 1.28003 | 1.05179 | 3.7695 | 80.61 | -0.2507 | 0.0261 | 0.2768 | 1,191.8182 | 0.158967 | -382.038401 | -382.029581 | -382.028637 | -382.07173 | 33.007 | CC1C2C(C1C#N)N2C | CC1C(C#N)C2C1N2C | false | CCC1C(C)C2C(C)C12 | C1CC2NC12 | 122.171 | 33.606 | 0.45848 | 2 | 0 |
67,435 | 2.7242 | 1.51561 | 1.24992 | 3.8251 | 67.24 | -0.2428 | -0.0237 | 0.2191 | 1,006.5554 | 0.111162 | -457.692087 | -457.684526 | -457.683581 | -457.724213 | 28.733 | OC12C3OC1CC23C=O | O=CC12CC3OC1C32O | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 126.111 | 26.7248 | -0.9125 | 3 | 1 |
51,325 | 4.86131 | 1.02062 | 0.97629 | 1.671 | 74.51 | -0.2586 | 0.0207 | 0.2794 | 1,228.7304 | 0.137232 | -417.940349 | -417.932865 | -417.931921 | -417.973642 | 27.981 | N=COC1C2C3CC1N23 | N=COC1C2CC3C1N23 | false | CCCC1C2CC3C1C23 | C1C2CC3C1N23 | 124.143 | 31.4767 | -0.18263 | 3 | 1 |
82,131 | 3.09427 | 1.15262 | 1.00447 | 3.4096 | 76.53 | -0.2402 | 0.023 | 0.2632 | 1,230.747 | 0.159614 | -419.185884 | -419.177053 | -419.176109 | -419.220818 | 32.463 | CC1C(NC=O)C2CN12 | CC1C(NC=O)C2CN12 | true | CCCC1C(C)C2CC12 | C1CN2CC12 | 126.159 | 32.9437 | -0.8127 | 2 | 1 |
101,917 | 1.88431 | 1.3467 | 0.94612 | 4.1835 | 79.09 | -0.2354 | 0.0308 | 0.2663 | 1,335.5378 | 0.181702 | -420.41719 | -420.4066 | -420.405656 | -420.454023 | 37.326 | CCC(C1CN1)C(N)=O | CCC(C(N)=O)C1CN1 | false | CCC(C(C)C)C1CC1 | C1CN1 | 128.175 | 34.7661 | -0.5303 | 2 | 2 |
4,074 | 6.34999 | 1.15659 | 1.06953 | 1.4796 | 69.54 | -0.2436 | 0.001 | 0.2446 | 1,089.3415 | 0.129789 | -379.835895 | -379.828284 | -379.82734 | -379.868131 | 28.714 | ON=C1CC2(CN2)C1 | ON=C1CC2(CN2)C1 | true | CCC1CC2(CC2)C1 | N=C1CC2(CN2)C1 | 112.132 | 29.1892 | -0.0476 | 3 | 2 |
37,765 | 2.97017 | 2.21646 | 2.08767 | 1.6699 | 77.28 | -0.2005 | 0.0061 | 0.2065 | 793.0896 | 0.15216 | -364.755061 | -364.749507 | -364.748562 | -364.784503 | 24.989 | C1C2C3C=CC4C1C2N34 | C1=CC2C3CC4C1N2C43 | false | C1CC2C3CC4C1C2C43 | C1=CC2C3CC4C1N2C43 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
49,648 | 4.0265 | 1.38303 | 1.28825 | 2.0876 | 71.19 | -0.248 | -0.0291 | 0.2188 | 990.1235 | 0.137267 | -421.785087 | -421.778353 | -421.777409 | -421.816552 | 26.763 | O=CC1C2CC3OC2C13 | O=CC1C2CC3OC2C31 | false | CCC1C2CC3CC2C31 | C1C2CC3C1OC23 | 124.139 | 29.812 | 0.2186 | 2 | 0 |
78,240 | 2.20868 | 1.50391 | 1.24635 | 1.7901 | 84.41 | -0.2312 | 0.0623 | 0.2935 | 1,173.1941 | 0.205983 | -388.291376 | -388.281774 | -388.28083 | -388.326409 | 36.611 | CC1CC(C)C2C(O)C12 | CC1CC(C)C2C(O)C12 | true | CC1CC(C)C2C(C)C12 | C1CC2CC2C1 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
53,060 | 4.97806 | 0.76775 | 0.69575 | 0.9397 | 87.4 | -0.2356 | -0.0185 | 0.2171 | 1,666.599 | 0.146598 | -401.949029 | -401.939393 | -401.938449 | -401.986401 | 33.013 | CC#CC1=NC(C)CO1 | CC#CC1=NC(C)CO1 | true | CCCC1CCC(C)C1 | C1=NCCO1 | 123.155 | 36.299 | 0.8269 | 2 | 0 |
57,291 | 3.65881 | 0.69201 | 0.68781 | 2.0892 | 86.78 | -0.2336 | 0.0328 | 0.2664 | 1,762.5403 | 0.16833 | -403.09213 | -403.081671 | -403.080727 | -403.128877 | 37.788 | CC(C)(O)C#CC1CN1 | CC(C)(O)C#CC1CN1 | true | CC(C)(C)CCC1CC1 | C1CN1 | 125.171 | 35.8645 | -0.2675 | 2 | 2 |
114,018 | 3.92797 | 0.58751 | 0.55447 | 2.56 | 81.08 | -0.2482 | -0.0207 | 0.2275 | 1,985.7551 | 0.180115 | -424.2136 | -424.203147 | -424.202203 | -424.250884 | 36.4 | OCC1CC1CCC=O | O=CCCC1CC1CO | false | CCCCC1CC1CC | C1CC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
55,450 | 3.09362 | 1.2039 | 1.03573 | 13.2225 | 78.47 | -0.1759 | -0.0173 | 0.1587 | 1,182.1717 | 0.150002 | -439.065732 | -439.057455 | -439.056511 | -439.099728 | 30.846 | [O-]C(=O)C1C[NH2+]CC=C1 | O=C([O-])C1C=CC[NH2+]C1 | false | CC(C)C1CCCCC1 | C1=CC[NH2+]CC1 | 127.143 | 29.2964 | -2.5143 | 2 | 1 |
49,184 | 3.93924 | 1.35322 | 1.19146 | 4.2516 | 76.42 | -0.2452 | -0.0634 | 0.1817 | 1,032.2308 | 0.12583 | -400.712045 | -400.705327 | -400.704383 | -400.743294 | 26.577 | O=CC1=CC2CN3C2C13 | O=CC1=CC2CN3C1C23 | false | CCC1CC2CC3C1C23 | C1=CC2C3C1CN23 | 121.139 | 31.919 | -0.1921 | 2 | 0 |
38,714 | 2.5414 | 1.99566 | 1.56892 | 1.1658 | 81.13 | -0.2377 | 0.0842 | 0.3219 | 950.791 | 0.186637 | -387.071127 | -387.064267 | -387.063323 | -387.101804 | 29.563 | C1C2CC3CC12COC3 | C1OCC23CC1CC2C3 | false | C1CC2CC3CC3(C1)C2 | C1OCC23CC1CC2C3 | 124.183 | 34.083 | 1.4329 | 1 | 0 |
120,028 | 2.31909 | 1.0217 | 0.80393 | 2.2506 | 82.1 | -0.2391 | 0.0744 | 0.3135 | 1,511.6308 | 0.203852 | -425.411699 | -425.401072 | -425.400128 | -425.448282 | 38.341 | CC1OC(C)C1CCO | CC1OC(C)C1CCO | true | CCCC1C(C)CC1C | C1COC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
110,888 | 2.82579 | 1.40222 | 1.13582 | 2.9201 | 82.28 | -0.2288 | -0.005 | 0.2238 | 1,168.7132 | 0.184079 | -387.106283 | -387.098071 | -387.097126 | -387.139088 | 32.233 | CCC1C2CC(C2)C1=O | CCC1C(=O)C2CC1C2 | false | CCC1C2CC(C2)C1C | O=C1CC2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
65,725 | 3.97008 | 0.98424 | 0.9293 | 2.2348 | 75.33 | -0.2518 | -0.0256 | 0.2262 | 1,287.1093 | 0.156651 | -422.995171 | -422.986266 | -422.985322 | -423.029229 | 33.067 | CC1(CC=O)CC2OC12 | CC1(CC=O)CC2OC21 | false | CCCC1(C)CC2CC21 | C1CC2OC12 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
19,682 | 4.54558 | 1.90742 | 1.6897 | 1.3824 | 63.7 | -0.2412 | -0.0309 | 0.2102 | 779.3801 | 0.119771 | -362.604275 | -362.597946 | -362.597002 | -362.635011 | 23.967 | O=CC1C2C3CC1N23 | O=CC1C2CC3C1N23 | false | CCC1C2CC3C1C23 | C1C2CC3C1N23 | 109.128 | 27.374 | -0.3598 | 2 | 0 |
91,116 | 2.72003 | 1.80415 | 1.45002 | 1.8985 | 76.11 | -0.2232 | 0.0657 | 0.2888 | 971.2928 | 0.174842 | -403.142816 | -403.135623 | -403.134679 | -403.174239 | 29.68 | OC1CC2C3CCC1N23 | OC1CC2C3CCC1N32 | false | CC1CC2C3CCC1C32 | C1CC2C3CCC1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
73,762 | 2.37591 | 1.61006 | 0.97136 | 7.8793 | 78.09 | -0.2158 | -0.0613 | 0.1546 | 1,155.5568 | 0.123105 | -437.950619 | -437.941409 | -437.940465 | -437.984891 | 32.718 | CC1=C(N)CC(=O)C1=O | CC1=C(N)CC(=O)C1=O | true | CC1CC(C)C(C)C1C | O=C1C=CCC1=O | 125.127 | 31.5184 | -0.239 | 3 | 1 |
78,704 | 5.44361 | 1.10139 | 1.09356 | 2.9716 | 73.08 | -0.2556 | 0.0749 | 0.3305 | 1,126.1338 | 0.135622 | -421.715355 | -421.708177 | -421.707233 | -421.746767 | 28.77 | OC1C2C3C1C2C31CO1 | OC1C2C3C1C2C31CO1 | true | CC1C2C3C1C2C31CC1 | C1C2C3C1C2C31CO1 | 124.139 | 28.6498 | -0.3781 | 2 | 1 |
36,440 | 4.10896 | 1.04141 | 0.97867 | 6.5596 | 72.81 | -0.2453 | 0.0398 | 0.2851 | 1,222.3617 | 0.137091 | -417.96925 | -417.961395 | -417.960451 | -418.002373 | 29.276 | N#CCC1OC2CNC12 | N#CCC1OC2CNC12 | true | CCCC1CC2CCC12 | C1OC2CNC12 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
130,906 | 7.43802 | 0.91387 | 0.81388 | 4.2947 | 69.35 | -0.2816 | -0.0941 | 0.1875 | 1,271.0509 | 0.064402 | -451.507796 | -451.500339 | -451.499394 | -451.540282 | 26.03 | O=CC1=NOC(=N1)C#C | C#Cc1nc(C=O)no1 | false | CCC1CCC(CC)C1 | c1ncon1 | 122.083 | 27.6205 | -0.1366 | 4 | 0 |
83,180 | 2.58948 | 1.51508 | 1.40067 | 2.398 | 76.85 | -0.2293 | 0.0248 | 0.2541 | 1,036.0811 | 0.160489 | -419.187327 | -419.178889 | -419.177944 | -419.220769 | 31.401 | CN1C2COC(=N)CC12 | CN1C2COC(=N)CC21 | false | CC1CCC2C(C)C2C1 | N=C1CC2NC2CO1 | 126.159 | 33.6347 | 0.06657 | 3 | 1 |
78,344 | 2.8148 | 1.38897 | 1.05438 | 3.3844 | 71.22 | -0.2344 | -0.0198 | 0.2146 | 1,119.4509 | 0.123666 | -437.829979 | -437.822076 | -437.821132 | -437.862356 | 30.201 | OC1C2C1C1(CN1)C2=O | O=C1C2C(O)C2C12CN2 | false | CC1C2C(C)C3(CC3)C12 | O=C1C2CC2C12CN2 | 125.127 | 28.7275 | -1.482 | 3 | 2 |
76,345 | 2.30837 | 1.35433 | 0.97579 | 4.1257 | 84.06 | -0.2367 | 0.0241 | 0.2608 | 1,294.0617 | 0.192901 | -404.375543 | -404.36537 | -404.364426 | -404.41116 | 37.005 | CC1C(C)N(C=O)C1C | CC1C(C)N(C=O)C1C | true | CCC1C(C)C(C)C1C | C1CNC1 | 127.187 | 35.991 | 0.8715 | 1 | 0 |
131,029 | 2.36296 | 1.74521 | 1.00382 | 3.2136 | 72.31 | -0.276 | -0.0831 | 0.193 | 1,064.5831 | 0.077824 | -431.66614 | -431.658781 | -431.657837 | -431.698338 | 26.346 | O=CN1N=CN=C1C#C | C#Cc1ncnn1C=O | false | CCC1CCCC1CC | c1nc[nH]n1 | 121.099 | 30.1055 | -0.7023 | 4 | 0 |
37,241 | 3.42129 | 1.51723 | 1.35934 | 1.7642 | 78.14 | -0.2369 | 0.0665 | 0.3035 | 1,005.6522 | 0.160142 | -385.810004 | -385.802919 | -385.801975 | -385.841282 | 29.354 | C1C2C1C1C2CC11CO1 | C1C2C1C1C2CC12CO2 | false | C1C2C1C1C2CC12CC2 | C1C2C1C1C2CC12CO2 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
5,350 | 6.03706 | 1.62284 | 1.27902 | 4.0331 | 65.94 | -0.2787 | -0.0885 | 0.1901 | 851.4152 | 0.075094 | -356.497715 | -356.491833 | -356.490889 | -356.527901 | 21.312 | N#CC1=CN=CC=N1 | N#Cc1cnccn1 | false | CCC1CCCCC1 | c1cnccn1 | 105.1 | 26.747 | 0.34828 | 3 | 0 |
72,923 | 2.53418 | 2.04002 | 1.54167 | 1.2744 | 73.07 | -0.243 | 0.0682 | 0.3112 | 929.0106 | 0.160935 | -422.980656 | -422.973606 | -422.972662 | -423.011651 | 29.136 | CC12COC1C1CC2O1 | CC12COC1C1CC2O1 | true | CC12CCC1C1CC2C1 | C1C2OC1C1OCC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
102,130 | 2.27702 | 1.15135 | 0.81443 | 2.9801 | 82.28 | -0.2324 | 0.0123 | 0.2446 | 1,449.4782 | 0.170031 | -436.51415 | -436.503703 | -436.502759 | -436.5499 | 37.347 | CCN(C=NC)C(N)=O | CCN(C=NC)C(N)=O | true | CCCC(CC)C(C)C | 129.163 | 36.3794 | 0.0451 | 2 | 1 | |
19,986 | 3.83432 | 1.39143 | 1.12747 | 2.4175 | 67.89 | -0.2493 | 0.029 | 0.2783 | 1,034.7703 | 0.11763 | -362.568175 | -362.560497 | -362.559553 | -362.600682 | 28.171 | C#CC1NC1C1CO1 | C#CC1NC1C1CO1 | true | CCC1CC1C1CC1 | C1NC1C1CO1 | 109.128 | 29.2847 | -0.6412 | 2 | 1 |
45,055 | 2.57129 | 1.80291 | 1.26687 | 2.1893 | 76.13 | -0.2284 | -0.0231 | 0.2053 | 1,014.9892 | 0.148589 | -401.937436 | -401.929934 | -401.928989 | -401.969431 | 29.676 | O=C1CN2CC2C11CC1 | O=C1CN2CC2C12CC2 | false | CC1CC2CC2C12CC2 | O=C1CN2CC2C12CC2 | 123.155 | 32.035 | 0.0335 | 2 | 0 |
40,995 | 3.75449 | 1.55556 | 1.47929 | 1.6468 | 79.13 | -0.2369 | 0.0665 | 0.3034 | 962.3482 | 0.161548 | -385.768201 | -385.761737 | -385.760793 | -385.798627 | 27.758 | C1OC23C1C1C2CCC31 | C1CC2C3C1C21OCC31 | false | C1CC2C3C1C21CCC31 | C1CC2C3C1C21OCC31 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
60,171 | 3.15773 | 0.86914 | 0.80508 | 0.9308 | 90.97 | -0.231 | 0.0898 | 0.3208 | 1,621.7311 | 0.225353 | -389.486879 | -389.475674 | -389.474729 | -389.523109 | 41.751 | CC(C)OC1CC1(C)C | CC(C)OC1CC1(C)C | true | CC(C)CC1CC1(C)C | C1CC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
19,759 | 3.6964 | 2.27158 | 2.20012 | 0.7266 | 61.87 | -0.2286 | 0.0685 | 0.2971 | 708.0457 | 0.13334 | -383.729424 | -383.723567 | -383.722623 | -383.759014 | 24.429 | OC1C2C3CC1OC23 | OC1C2CC3C(O2)C13 | false | CC1C2CC3C(C2)C13 | C1C2CC3C1C3O2 | 112.128 | 26.2648 | -0.2356 | 2 | 1 |
36,391 | 2.17833 | 1.35737 | 1.07313 | 3.7053 | 72.61 | -0.2683 | 0.0031 | 0.2714 | 1,156.3158 | 0.124112 | -396.91739 | -396.908597 | -396.907653 | -396.951755 | 31.124 | N#CCC1CN1CC#N | N#CCC1CN1CC#N | true | CCCC1CC1CCC | C1CN1 | 121.143 | 31.204 | 0.10786 | 3 | 0 |
73,158 | 2.75898 | 1.5744 | 1.33059 | 1.8766 | 74.96 | -0.2408 | 0.0659 | 0.3067 | 1,032.8875 | 0.158928 | -422.97966 | -422.971705 | -422.970761 | -423.012116 | 31.631 | OC12CCC1CC21CO1 | OC12CCC1CC21CO1 | true | CC12CCC1CC21CC1 | C1CC2C1CC21CO1 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
86,156 | 2.78085 | 1.29849 | 0.93038 | 3.4566 | 78.62 | -0.2401 | -0.052 | 0.188 | 1,247.4026 | 0.159061 | -423.063926 | -423.055081 | -423.054137 | -423.097396 | 33.444 | CC1CC(O)C=CC1=O | CC1CC(O)C=CC1=O | true | CC1CCC(C)C(C)C1 | O=C1C=CCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
46,805 | 2.71668 | 1.6601 | 1.18153 | 3.7673 | 73.99 | -0.2352 | -0.0001 | 0.2352 | 1,024.8833 | 0.112408 | -416.760377 | -416.752472 | -416.751528 | -416.792641 | 30.172 | N=C1NCC2OC12C#C | C#CC12OC1CNC2=N | false | CCC12CC1CCC2C | N=C1NCC2OC12 | 122.127 | 32.1664 | -0.66233 | 2 | 2 |
58,551 | 2.15839 | 1.44305 | 1.42232 | 0.5532 | 68.25 | -0.2605 | 0.0093 | 0.2698 | 1,065.1256 | 0.145754 | -476.214559 | -476.205098 | -476.204153 | -476.248645 | 34.938 | CC(O)C1(O)COC1=N | CC(O)C1(O)COC1=N | true | CC(C)C1(C)CCC1C | N=C1CCO1 | 131.131 | 30.3093 | -0.89423 | 4 | 3 |
78,534 | 2.23759 | 1.53093 | 1.20951 | 0.2802 | 90.34 | -0.1963 | 0.0866 | 0.2829 | 1,200.1476 | 0.204357 | -351.090941 | -351.081458 | -351.080514 | -351.124413 | 37.254 | CC1C2C3(C)CC3C12C | CC1C2C3(C)CC3C12C | true | CC1C2C3(C)CC3C12C | C1C2C1C1CC21 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
111,226 | 2.65946 | 1.39045 | 1.32949 | 1.7944 | 81.63 | -0.232 | 0.0052 | 0.2372 | 1,117.2978 | 0.18407 | -387.080028 | -387.071963 | -387.071019 | -387.112623 | 32.065 | CCC1C2CC=CC1O2 | CCC1C2C=CCC1O2 | false | CCC1C2CCCC1C2 | C1=CC2CC(C1)O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
29,099 | 3.10994 | 1.47355 | 1.00183 | 6.5641 | 70.74 | -0.1984 | -0.0363 | 0.1621 | 1,093.0154 | 0.101986 | -470.040158 | -470.032188 | -470.031243 | -470.072867 | 29.876 | NC1=CNC(=O)C(=N)O1 | N=c1oc(N)c[nH]c1=O | false | CC1CCC(C)C(C)C1 | N=c1occ[nH]c1=O | 127.103 | 29.5958 | -0.97043 | 4 | 3 |
90,388 | 2.12213 | 1.55517 | 1.31728 | 5.5824 | 76.94 | -0.2294 | 0.0341 | 0.2635 | 1,077.1395 | 0.148113 | -398.091053 | -398.082268 | -398.081324 | -398.124085 | 33.417 | CC1NC2C(C#N)C12N | CC1NC2C(C#N)C12N | true | CCC1C2CC(C)C12C | C1NC2CC12 | 123.159 | 32.4071 | -0.80242 | 3 | 2 |
75,821 | 2.60946 | 1.64667 | 1.23 | 2.3068 | 72.48 | -0.2577 | 0.0112 | 0.2689 | 1,050.1569 | 0.147646 | -439.089458 | -439.08116 | -439.080216 | -439.122155 | 32.085 | CC12CC1OC(=N)C2O | CC12CC1OC(=N)C2O | true | CC1CC2CC2(C)C1C | N=C1CC2CC2O1 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
94,328 | 2.61299 | 1.22412 | 1.10349 | 4.8524 | 80.64 | -0.2671 | 0.0145 | 0.2815 | 1,203.6253 | 0.159361 | -382.051941 | -382.043094 | -382.04215 | -382.085876 | 32.943 | CC1CCC11NC1C#N | CC1CCC12NC2C#N | false | CCC1CC12CCC2C | C1CC2(C1)CN2 | 122.171 | 33.6657 | 0.65048 | 2 | 1 |
31,171 | 2.53542 | 0.99147 | 0.77475 | 6.5877 | 76.36 | -0.1913 | -0.0567 | 0.1345 | 1,478.8324 | 0.132596 | -455.172118 | -455.161188 | -455.160244 | -455.209854 | 37.536 | NC1=COC([O-])=C1C[NH3+] | Nc1coc([O-])c1C[NH3+] | false | CCC1C(C)CCC1C | c1ccoc1 | 128.131 | 29.1585 | -1.3227 | 3 | 2 |
47,874 | 2.25436 | 1.63364 | 1.14046 | 5.4825 | 72.84 | -0.2297 | -0.0371 | 0.1926 | 1,104.1413 | 0.149294 | -439.139388 | -439.131024 | -439.13008 | -439.172666 | 31.207 | O=C1CCCCNC1=O | O=C1CCCCNC1=O | true | CC1CCCCCC1C | O=C1CCCCNC1=O | 127.143 | 31.8677 | -0.1444 | 2 | 1 |
5,412 | 5.20543 | 1.53956 | 1.20698 | 3.7612 | 64.97 | -0.2465 | -0.0364 | 0.2101 | 936.2157 | 0.109437 | -378.762541 | -378.755592 | -378.754648 | -378.794613 | 24.741 | OCC1=CN=CN=C1 | OCc1cncnc1 | false | CCC1CCCCC1 | c1cncnc1 | 110.116 | 27.9548 | -0.0311 | 3 | 1 |
132,641 | 3.24744 | 1.38946 | 0.97399 | 4.4941 | 60.43 | -0.2339 | -0.0453 | 0.1886 | 1,059.0574 | 0.078 | -518.116253 | -518.109254 | -518.10831 | -518.14777 | 26.436 | NC1=CN=C(F)N=C1F | Nc1cnc(F)nc1F | false | CC1CCC(C)C(C)C1 | c1cncnc1 | 131.085 | 26.3604 | 0.337 | 3 | 1 |
17,154 | 4.17205 | 2.02366 | 1.63655 | 4.377 | 66.68 | -0.2529 | 0.0019 | 0.2548 | 778.7501 | 0.109046 | -341.498071 | -341.492075 | -341.491131 | -341.528145 | 23.505 | N#CC12NC3C1CC23 | N#CC12NC3C1CC32 | false | CCC12CC3C1CC32 | C1C2C3NC2C13 | 106.128 | 26.8647 | -0.12972 | 2 | 1 |
107,841 | 3.35856 | 1.41651 | 1.33328 | 1.352 | 81.8 | -0.2372 | 0.0876 | 0.3249 | 1,079.1586 | 0.183857 | -387.059142 | -387.051487 | -387.050543 | -387.091146 | 31.276 | CCC12CC3C(CC13)O2 | CCC12CC3C(CC31)O2 | false | CCC12CC3CC1C3C2 | C1C2OC3CC2C13 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
71,065 | 2.41827 | 1.79426 | 1.51827 | 4.0594 | 77.54 | -0.2101 | -0.0479 | 0.1622 | 983.6011 | 0.145178 | -401.825338 | -401.816991 | -401.816047 | -401.857654 | 32.128 | CC12OC3=NCC1C23C | CC12OC3=NCC1C32C | false | CC12CC3CCC1C32C | C1N=C2OC3C1C23 | 123.155 | 33.389 | 0.8235 | 2 | 0 |
122,986 | 3.30791 | 0.73955 | 0.71683 | 2.1593 | 83.41 | -0.2597 | 0.0765 | 0.3362 | 1,724.7002 | 0.204006 | -425.404558 | -425.394042 | -425.393097 | -425.441095 | 38.271 | CC1(COCCO)CC1 | CC1(COCCO)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 130.187 | 35.2458 | 0.7954 | 2 | 1 |
130,846 | 2.4235 | 1.56036 | 0.94921 | 2.0015 | 73.73 | -0.2651 | -0.0915 | 0.1737 | 1,115.0855 | 0.077654 | -431.64351 | -431.63605 | -431.635106 | -431.675855 | 26.83 | O=CC1=C(N=NN1)C#C | C#Cc1nn[nH]c1C=O | false | CCC1CCCC1CC | c1c[nH]nn1 | 121.099 | 29.7052 | -0.4015 | 3 | 1 |
39,218 | 2.55258 | 1.89531 | 1.41711 | 1.3097 | 80.78 | -0.236 | 0.0791 | 0.3151 | 995.3825 | 0.186253 | -387.061232 | -387.054214 | -387.05327 | -387.092138 | 30.036 | C1C2COC3CC(C3)C12 | C1OC2CC(C2)C2CC12 | false | C1CC2CC2C2CC1C2 | C1OC2CC(C2)C2CC12 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
12,197 | 3.89915 | 1.4125 | 1.20331 | 4.257 | 75.61 | -0.3009 | 0.0315 | 0.3324 | 1,052.9681 | 0.165434 | -327.943933 | -327.935414 | -327.93447 | -327.976753 | 31.63 | CC1CC(C#N)C1C | CC1CC(C#N)C1C | true | CCC1CC(C)C1C | C1CCC1 | 109.172 | 32.048 | 1.80208 | 1 | 0 |
68,696 | 2.0117 | 1.83619 | 1.14949 | 5.5801 | 72.71 | -0.2685 | -0.0469 | 0.2216 | 1,063.1985 | 0.111783 | -416.800413 | -416.792217 | -416.791273 | -416.833292 | 30.168 | CC12CC(=O)C1(N2)C#N | CC12CC(=O)C1(C#N)N2 | false | CCC12CC1(C)CC2C | O=C1CC2NC12 | 122.127 | 29.5087 | -0.41652 | 3 | 1 |
112,078 | 2.28357 | 1.45951 | 1.0778 | 2.9302 | 74.3 | -0.2438 | 0.0031 | 0.2468 | 1,152.1729 | 0.147978 | -439.11088 | -439.102191 | -439.101247 | -439.144778 | 31.604 | OCC1C=CCN1C=O | O=CN1CC=CC1CO | false | CCC1CCCC1CC | C1=CCNC1 | 127.143 | 32.7838 | -0.6245 | 2 | 1 |
16,969 | 3.24875 | 2.17158 | 1.94597 | 1.7993 | 65.47 | -0.2502 | 0.0703 | 0.3206 | 786.78 | 0.157043 | -384.952421 | -384.945797 | -384.944852 | -384.983029 | 26.752 | OC1CC2CCC1O2 | OC1CC2CCC1O2 | true | CC1CC2CCC1C2 | C1CC2CCC1O2 | 114.144 | 28.5188 | 0.2986 | 2 | 1 |
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