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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
11,481 | 5.50395 | 1.12801 | 0.99153 | 3.0775 | 69.48 | -0.2517 | -0.042 | 0.2098 | 1,141.7078 | 0.119298 | -358.839263 | -358.831216 | -358.830272 | -358.872404 | 28.684 | N=C(NC1CC1)C#N | N#CC(=N)NC1CC1 | false | CCC(C)CC1CC1 | C1CC1 | 109.132 | 29.4974 | 0.23925 | 2 | 2 |
40,631 | 3.5868 | 1.14417 | 1.13212 | 2.0473 | 74.45 | -0.2478 | 0.0786 | 0.3264 | 1,161.7729 | 0.160975 | -422.976186 | -422.968812 | -422.967868 | -423.008577 | 28.993 | C1OC1C1C2CCC1O2 | C1OC1C1C2CCC1O2 | true | C1CC1C1C2CCC1C2 | C1OC1C1C2CCC1O2 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
54,769 | 2.72519 | 1.52789 | 1.17593 | 5.9537 | 72.01 | -0.2488 | 0.0224 | 0.2712 | 1,066.7721 | 0.149204 | -439.069282 | -439.061469 | -439.060525 | -439.101713 | 30.791 | [NH3+]C12CC(C1)C2C([O-])=O | [NH3+]C12CC(C1)C2C(=O)[O-] | false | CC(C)C1C2CC1(C)C2 | C1C2CC1C2 | 127.143 | 26.8401 | -2.2432 | 2 | 1 |
42,076 | 2.64157 | 1.66307 | 1.1333 | 2.902 | 79.42 | -0.2341 | 0.006 | 0.2401 | 1,081.614 | 0.149046 | -401.908428 | -401.900394 | -401.89945 | -401.940716 | 30.801 | C1COC=NCC#CC1 | C1#CCN=COCCC1 | false | C1CCCCCCCC1 | C1#CCN=COCCC1 | 123.155 | 36.321 | 0.8285 | 2 | 0 |
129,311 | 3.58988 | 1.52897 | 1.14485 | 2.6046 | 71.27 | -0.2844 | -0.1284 | 0.1561 | 977.5001 | 0.076356 | -464.902638 | -464.895295 | -464.894351 | -464.935014 | 26.738 | N=C1ON=NC(=N)C=N1 | N=c1cnc(=N)onn1 | false | CC1CCCC(C)CC1 | N=c1cnc(=N)onn1 | 125.091 | 23.8024 | -1.57646 | 6 | 2 |
24,612 | 4.99689 | 1.08986 | 0.92407 | 2.7559 | 79.89 | -0.1746 | 0.0407 | 0.2153 | 1,251.627 | 0.150739 | -398.142529 | -398.134775 | -398.133831 | -398.175339 | 29.248 | C1CN(C1)C1=CNC=N1 | c1nc(N2CCC2)c[nH]1 | false | C1CCC(C2CCC2)C1 | c1nc(N2CCC2)c[nH]1 | 123.159 | 35.4177 | 0.6198 | 2 | 1 |
60,374 | 3.58138 | 0.66387 | 0.60551 | 4.0096 | 81.2 | -0.2384 | 0.0337 | 0.2721 | 1,880.6888 | 0.191994 | -441.512747 | -441.501705 | -441.500761 | -441.550011 | 38.835 | CC(O)CCN(C)C=O | CC(O)CCN(C)C=O | true | CCC(C)CCC(C)C | 131.175 | 34.9918 | -0.1545 | 2 | 1 | |
118,110 | 2.54983 | 0.86703 | 0.7045 | 2.5274 | 86.4 | -0.2203 | 0.0781 | 0.2984 | 1,678.0295 | 0.215394 | -405.510819 | -405.4998 | -405.498856 | -405.547478 | 39.879 | CC(CCO)C1CN1C | CC(CCO)C1CN1C | true | CCCC(C)C1CC1C | C1CN1 | 129.203 | 37.2848 | 0.3189 | 2 | 1 |
119,043 | 1.72461 | 1.43012 | 1.02345 | 1.2767 | 86.14 | -0.2209 | 0.0822 | 0.3031 | 1,355.1771 | 0.214926 | -405.508259 | -405.497166 | -405.496222 | -405.545084 | 39.759 | CCC1(COC)CN1C | CCC1(COC)CN1C | true | CCCC1(CC)CC1C | C1CN1 | 129.203 | 37.528 | 0.727 | 2 | 0 |
35,346 | 3.73454 | 1.45225 | 1.29839 | 5.618 | 74.63 | -0.2496 | 0.0268 | 0.2765 | 983.5108 | 0.124452 | -400.630268 | -400.62331 | -400.622366 | -400.661545 | 27.781 | N#CC1CC23CC(O2)C13 | N#CC1CC23CC(O2)C13 | true | CCC1CC23CC(C2)C13 | C1CC23CC(O2)C13 | 121.139 | 29.431 | 0.68738 | 2 | 0 |
115,280 | 3.40532 | 0.90635 | 0.87984 | 1.4948 | 88.89 | -0.2374 | 0.0801 | 0.3176 | 1,526.4026 | 0.227957 | -389.518694 | -389.508345 | -389.507401 | -389.554103 | 39.25 | CCC1COC(C)(C)C1 | CCC1COC(C)(C)C1 | true | CCC1CCC(C)(C)C1 | C1CCOC1 | 128.215 | 38.429 | 2.2115 | 1 | 0 |
128,533 | 2.50668 | 1.50357 | 0.94544 | 2.1999 | 76.26 | -0.2224 | -0.0322 | 0.1901 | 1,167.8969 | 0.100808 | -432.823965 | -432.81575 | -432.814805 | -432.857121 | 29.563 | COC1=C(NN=N1)C#C | C#Cc1[nH]nnc1OC | false | CCC1CCCC1CC | c1c[nH]nn1 | 123.115 | 30.8697 | -0.2054 | 3 | 1 |
127,221 | 3.04004 | 1.26092 | 0.90129 | 4.996 | 80.21 | -0.2512 | -0.0155 | 0.2358 | 1,249.5854 | 0.125023 | -396.982312 | -396.973392 | -396.972448 | -397.01723 | 30.803 | CN1C=C(C#N)C(C)=N1 | Cc1nn(C)cc1C#N | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 121.143 | 32.66 | 0.6002 | 3 | 0 |
97,749 | 3.67141 | 0.83496 | 0.77898 | 2.0345 | 88.82 | -0.2211 | 0.0389 | 0.26 | 1,570.2597 | 0.170899 | -365.942535 | -365.933354 | -365.932409 | -365.978662 | 33.488 | CCC#CC1C2CCN12 | CCC#CC1C2CCN12 | true | CCCCC1C2CCC12 | C1CN2CC12 | 121.183 | 36.966 | 0.8563 | 1 | 0 |
51,376 | 3.39569 | 1.37162 | 1.17096 | 5.7802 | 68.43 | -0.2246 | 0.0273 | 0.2519 | 1,046.049 | 0.123963 | -437.798345 | -437.79094 | -437.789996 | -437.830546 | 28.364 | O=COC1C2C3NC3C12 | O=COC1C2C3NC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1NC21 | 125.127 | 28.6287 | -0.872 | 3 | 1 |
45,841 | 2.36653 | 1.73882 | 1.06241 | 4.7626 | 75.08 | -0.2209 | -0.0012 | 0.2197 | 1,083.8767 | 0.127318 | -434.11914 | -434.1114 | -434.110456 | -434.151639 | 29.604 | N=C1NC=CCC(=O)N1 | N=C1NC=CCC(=O)N1 | true | CC1CCCCC(C)C1 | N=C1NC=CCC(=O)N1 | 125.131 | 32.7621 | -0.45563 | 2 | 3 |
76,656 | 2.66392 | 1.04078 | 0.96006 | 1.9331 | 79.96 | -0.2585 | 0.0167 | 0.2752 | 1,382.9295 | 0.179527 | -424.256732 | -424.246083 | -424.245139 | -424.293677 | 37.221 | CC1C(C)C1OC(C)=O | CC(=O)OC1C(C)C1C | false | CC(C)CC1C(C)C1C | C1CC1 | 128.171 | 33.882 | 1.2039 | 2 | 0 |
111,613 | 2.79245 | 1.535 | 1.31967 | 1.211 | 77.96 | -0.2186 | 0.0758 | 0.2944 | 1,060.935 | 0.172388 | -403.086826 | -403.078886 | -403.077942 | -403.11927 | 31.028 | COC1C2CC3CN3C12 | COC1C2CC3CN3C21 | false | CCC1C2CC3CC3C12 | C1C2CC2N2CC12 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
43,090 | 3.14793 | 1.67004 | 1.58162 | 3.2758 | 77.68 | -0.2296 | -0.0074 | 0.2222 | 930.2824 | 0.163482 | -385.925438 | -385.919042 | -385.918098 | -385.955981 | 27.265 | O=C1C2CC3CC2C1C3 | O=C1C2CC3CC1C2C3 | false | CC1C2CC3CC1C2C3 | O=C1C2CC3CC1C2C3 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
13,343 | 5.99453 | 1.22784 | 1.11554 | 4.5909 | 61.1 | -0.2658 | -0.0103 | 0.2554 | 1,028.2959 | 0.106812 | -419.700837 | -419.69365 | -419.692706 | -419.733267 | 25.105 | O=COC1OCC=C1 | O=COC1C=CCO1 | false | CCCC1CCCC1 | C1=CCOC1 | 114.1 | 26.029 | 0.0719 | 3 | 0 |
51,249 | 4.56275 | 0.86099 | 0.79003 | 2.4883 | 74.03 | -0.248 | -0.0534 | 0.1946 | 1,396.2065 | 0.123708 | -437.94278 | -437.934073 | -437.933129 | -437.97823 | 30.243 | O=CCC1=CC(=O)NC1 | O=CCC1=CC(=O)NC1 | true | CCCC1CCC(C)C1 | O=C1C=CCN1 | 125.127 | 31.7737 | -0.3684 | 2 | 1 |
51,542 | 2.87048 | 1.09678 | 0.91654 | 3.4233 | 82.12 | -0.249 | 0.0205 | 0.2695 | 1,338.8474 | 0.170285 | -403.11526 | -403.10622 | -403.105276 | -403.150094 | 33.147 | N=COC1CC11CCC1 | N=COC1CC12CCC2 | false | CCCC1CC12CCC2 | C1CC2(C1)CC2 | 125.171 | 34.5577 | 1.55267 | 2 | 1 |
104,185 | 2.30022 | 1.23697 | 1.20381 | 1.349 | 88.18 | -0.2611 | 0.0713 | 0.3324 | 1,264.8831 | 0.226948 | -389.485633 | -389.475034 | -389.47409 | -389.51995 | 41.329 | CC1(C)CCC1(C)CO | CC1(C)CCC1(C)CO | true | CCC1(C)CCC1(C)C | C1CCC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
113,097 | 2.31351 | 1.27697 | 0.9139 | 2.6286 | 73.28 | -0.2416 | -0.0003 | 0.2413 | 1,288.067 | 0.158816 | -460.15469 | -460.145598 | -460.144654 | -460.189207 | 33.537 | OCC1OC(CO)C=C1 | OCC1C=CC(CO)O1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 130.143 | 31.9726 | -0.7054 | 3 | 2 |
86,299 | 2.08812 | 1.47982 | 1.32799 | 1.6132 | 76.43 | -0.2121 | -0.0307 | 0.1814 | 1,116.1585 | 0.167791 | -440.264535 | -440.254494 | -440.25355 | -440.299236 | 36.486 | CN1CC(O)C1(C)C=O | CN1CC(O)C1(C)C=O | true | CCC1(C)C(C)CC1C | C1CNC1 | 129.159 | 33.1058 | -0.7497 | 3 | 1 |
33,925 | 3.30985 | 1.32817 | 1.13126 | 4.2632 | 81.9 | -0.2461 | -0.0026 | 0.2435 | 1,107.3239 | 0.150266 | -364.835892 | -364.828303 | -364.827358 | -364.867741 | 30.058 | N#CC12CC1C=CCC2 | N#CC12CCC=CC1C2 | false | CCC12CCCCC1C2 | C1=CC2CC2CC1 | 119.167 | 34.527 | 1.86628 | 1 | 0 |
111,634 | 2.16843 | 1.47368 | 1.20711 | 1.4464 | 83.3 | -0.224 | 0.014 | 0.238 | 1,175.365 | 0.182434 | -387.088969 | -387.080115 | -387.07917 | -387.122376 | 34.644 | CCC1C2CC=CC12O | CCC1C2CC=CC12O | true | CCC1C2CCCC12C | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
7,766 | 3.37114 | 1.95216 | 1.28826 | 4.8208 | 67.44 | -0.2609 | -0.0442 | 0.2167 | 927.7412 | 0.131224 | -383.794596 | -383.787364 | -383.78642 | -383.826022 | 27.271 | CC1CC=CC(=O)O1 | CC1CC=CC(=O)O1 | true | CC1CCCC(C)C1 | O=C1C=CCCO1 | 112.128 | 29.311 | 0.878 | 2 | 0 |
14,056 | 3.01865 | 1.58088 | 1.40077 | 0.034 | 82.57 | -0.2475 | 0.0852 | 0.3327 | 1,052.2255 | 0.199763 | -313.053557 | -313.044576 | -313.043632 | -313.086963 | 33.688 | CC1C(C)C11CCC1 | CC1C(C)C12CCC2 | false | CC1C(C)C12CCC2 | C1CC2(C1)CC2 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
115,199 | 4.47194 | 0.96936 | 0.82557 | 4.5217 | 78.21 | -0.2455 | -0.0293 | 0.2162 | 1,355.6912 | 0.148837 | -439.098469 | -439.089999 | -439.089054 | -439.131838 | 31.6 | OCC1COC(=N)C=C1 | N=C1C=CC(CO)CO1 | false | CCC1CCC(C)CC1 | N=C1C=CCCO1 | 127.143 | 33.3945 | 0.15857 | 3 | 2 |
117,491 | 1.87422 | 1.1709 | 0.84013 | 1.3456 | 82.13 | -0.24 | 0.0278 | 0.2678 | 1,508.817 | 0.190986 | -441.491968 | -441.480593 | -441.479649 | -441.529262 | 39.865 | CCOC(=NC)C(C)O | CCOC(=NC)C(C)O | true | CCCC(CC)C(C)C | 131.175 | 36.6658 | 0.432 | 3 | 1 | |
53,464 | 7.35822 | 0.53751 | 0.50561 | 3.1549 | 90.34 | -0.2442 | -0.0467 | 0.1976 | 2,168.3962 | 0.13113 | -384.660397 | -384.649114 | -384.64817 | -384.701795 | 36.084 | CC#CCC(=O)C#CC | CC#CCC(=O)C#CC | true | CCCCC(C)CCC | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
94,458 | 2.59227 | 1.39538 | 1.18742 | 1.3318 | 85.34 | -0.2318 | 0.0803 | 0.3121 | 1,189.4415 | 0.206898 | -388.29896 | -388.290134 | -388.289189 | -388.332523 | 34.43 | CC1CCC11CCCO1 | CC1CCC12CCCO2 | false | CC1CCC12CCCC2 | C1COC2(C1)CCC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
70,733 | 2.29672 | 1.50077 | 1.12632 | 0.1699 | 92.05 | -0.2504 | 0.0846 | 0.335 | 1,234.8047 | 0.231655 | -352.371491 | -352.362717 | -352.361773 | -352.404106 | 36.088 | CC12CC1CCCCC2 | CC12CCCCCC1C2 | false | CC12CCCCCC1C2 | C1CCC2CC2CC1 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
46,357 | 3.34167 | 1.13731 | 0.99229 | 3.4216 | 81.13 | -0.2352 | 0.0336 | 0.2688 | 1,272.6403 | 0.172265 | -403.162621 | -403.154083 | -403.153138 | -403.19733 | 31.505 | O=C1CCN1C1CCC1 | O=C1CCN1C1CCC1 | true | CC1CCC1C1CCC1 | O=C1CCN1C1CCC1 | 125.171 | 33.969 | 0.7712 | 1 | 0 |
130,470 | 2.42971 | 1.80552 | 1.03581 | 1.2399 | 78.1 | -0.2517 | -0.0962 | 0.1556 | 1,029.4336 | 0.07805 | -431.677395 | -431.670169 | -431.669225 | -431.709526 | 25.662 | O1C=C2C=NC=C2N=N1 | c1ncc2nnocc1-2 | false | C1CCC2CCCC2C1 | c1ncc2nnocc1-2 | 121.099 | 28.715 | 0.5694 | 4 | 0 |
11,168 | 4.05 | 1.61427 | 1.41383 | 3.6249 | 59.78 | -0.2557 | 0.0009 | 0.2566 | 869.2326 | 0.097832 | -394.806673 | -394.799852 | -394.798908 | -394.838091 | 24.75 | N=C1NC(CO1)C#N | N#CC1COC(=N)N1 | false | CCC1CCC(C)C1 | N=C1NCCO1 | 111.104 | 26.2154 | -0.56685 | 3 | 2 |
132,782 | 2.32995 | 1.8229 | 1.02363 | 2.791 | 65.07 | -0.2256 | -0.018 | 0.2076 | 1,034.5051 | 0.089379 | -502.041852 | -502.034573 | -502.033629 | -502.073459 | 27.838 | NC1=C(F)C(F)=CN=C1 | Nc1cncc(F)c1F | false | CC1CCCC(C)C1C | c1ccncc1 | 130.097 | 28.5654 | 0.942 | 2 | 1 |
27,236 | 2.2149 | 1.97808 | 1.07788 | 3.1574 | 74.7 | -0.1866 | 0.0278 | 0.2144 | 1,076.5544 | 0.126054 | -434.046983 | -434.039172 | -434.038228 | -434.079304 | 29.673 | NC1=C2CCN2C(=N)O1 | N=c1oc(N)c2n1CC2 | false | CC1CC(C)C2CCC12 | N=c1occ2n1CC2 | 125.131 | 30.6691 | -0.30113 | 4 | 2 |
40,228 | 2.10872 | 2.03319 | 1.2695 | 2.9053 | 74.66 | -0.2439 | 0.0464 | 0.2903 | 1,030.6518 | 0.160963 | -419.144641 | -419.136713 | -419.135769 | -419.17772 | 30.617 | C1NC11COCC11CN1 | C1NC12COCC21CN1 | false | C1CC2(CC2)C2(C1)CC2 | C1NC12COCC21CN1 | 126.159 | 32.2864 | -1.2994 | 3 | 2 |
78,768 | 2.47897 | 1.58334 | 1.27228 | 1.6174 | 86.1 | -0.226 | 0.0865 | 0.3125 | 1,134.3956 | 0.1932 | -367.167202 | -367.158173 | -367.157229 | -367.200079 | 35.539 | CC1N2C3C2(C)CC13C | CC1N2C3C1(C)CC32C | false | CC1C2C3C1(C)CC23C | C1C2CN3C1C23 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
37,089 | 2.16307 | 1.97406 | 1.30694 | 1.8282 | 79.48 | -0.2467 | 0.0833 | 0.33 | 1,032.8833 | 0.158582 | -385.812133 | -385.804367 | -385.803423 | -385.844159 | 31.206 | C1CC11C2OC2C11CC1 | C1CC12C1OC1C21CC1 | false | C1C2C1C1(CC1)C21CC1 | C1CC12C1OC1C21CC1 | 122.167 | 31.995 | 1.3278 | 1 | 0 |
111,915 | 2.28938 | 1.42498 | 0.9203 | 4.7926 | 71.23 | -0.2284 | 0.0034 | 0.2318 | 1,236.7121 | 0.138198 | -451.376084 | -451.367328 | -451.366384 | -451.409599 | 32.669 | NCC1N=C(N)NC1=O | NCC1N=C(N)NC1=O | true | CCC1CC(C)CC1C | O=C1CN=CN1 | 128.135 | 32.6075 | -2.2418 | 4 | 3 |
26,655 | 2.22456 | 1.52524 | 0.92464 | 1.3796 | 89.03 | -0.1776 | 0.0539 | 0.2315 | 1,312.6062 | 0.181391 | -383.321921 | -383.310977 | -383.310032 | -383.358453 | 38.544 | CC1=C(C)C(N)=C(C)N1 | Cc1[nH]c(C)c(N)c1C | false | CC1CC(C)C(C)C1C | c1cc[nH]c1 | 124.187 | 39.4161 | 1.52216 | 1 | 2 |
57,464 | 2.3733 | 1.32995 | 1.07407 | 2.5331 | 85.69 | -0.2362 | -0.018 | 0.2182 | 1,261.9997 | 0.203138 | -388.313866 | -388.303714 | -388.30277 | -388.348536 | 38.661 | CC(C)(C)C1CCC1=O | CC(C)(C)C1CCC1=O | true | CC1CCC1C(C)(C)C | O=C1CCC1 | 126.199 | 37.186 | 2.0116 | 1 | 0 |
20,503 | 9.58189 | 1.03884 | 0.94275 | 3.0119 | 69.84 | -0.264 | -0.0544 | 0.2096 | 1,168.9816 | 0.083803 | -377.499679 | -377.492398 | -377.491454 | -377.534192 | 24.175 | CC#CC1=NC=NO1 | CC#Cc1ncno1 | false | CCCC1CCCC1 | c1ncon1 | 108.1 | 26.85 | 0.441 | 3 | 0 |
91,134 | 2.72264 | 1.79026 | 1.52495 | 1.928 | 73.84 | -0.2361 | 0.0575 | 0.2936 | 955.7784 | 0.160402 | -422.961359 | -422.954055 | -422.953111 | -422.992903 | 29.271 | CC1OC2C3COC3C12 | CC1OC2C3COC3C12 | true | CC1CC2C3CCC3C12 | C1OC2C1C1OCC21 | 126.155 | 31.055 | 0.4185 | 2 | 0 |
93,898 | 2.67925 | 1.51759 | 1.21537 | 2.1629 | 78.13 | -0.2533 | 0.0853 | 0.3386 | 1,123.499 | 0.182923 | -424.221856 | -424.213271 | -424.212327 | -424.254759 | 33.371 | CC1COC(C)C2OC12 | CC1COC(C)C2OC12 | true | CC1CCC(C)C2CC12 | C1CC2OC2CO1 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
896 | 6.9758 | 2.31012 | 1.73541 | 3.114 | 44.36 | -0.2031 | 0.0458 | 0.2489 | 638.5325 | 0.066802 | -396.498209 | -396.491977 | -396.491032 | -396.528328 | 21.918 | OC1=CNC(=O)O1 | O=c1[nH]cc(O)o1 | false | CC1CCC(C)C1 | O=c1[nH]cco1 | 101.061 | 20.9935 | -0.3265 | 3 | 2 |
57,022 | 2.46672 | 1.31332 | 0.90587 | 6.0393 | 76.85 | -0.2534 | -0.0327 | 0.2207 | 1,271.3649 | 0.146287 | -401.974997 | -401.965803 | -401.964859 | -402.009634 | 33.05 | CC(C#N)C1CCC1=O | CC(C#N)C1CCC1=O | true | CCC(C)C1CCC1C | O=C1CCC1 | 123.155 | 32.508 | 1.12518 | 2 | 0 |
21,223 | 7.16644 | 1.32209 | 1.12732 | 2.19 | 60.86 | -0.2135 | 0.0276 | 0.2411 | 1,013.0074 | 0.10867 | -412.04967 | -412.042029 | -412.041084 | -412.081512 | 27.646 | CNC1=NOC(N)=N1 | CNc1noc(N)n1 | false | CCC1CCC(C)C1 | c1ncon1 | 114.108 | 28.2571 | -0.3065 | 5 | 2 |
74,132 | 2.0678 | 1.73196 | 0.96703 | 4.1699 | 75.32 | -0.2732 | -0.057 | 0.2162 | 1,174.6548 | 0.124268 | -437.952102 | -437.943943 | -437.942999 | -437.985284 | 30.074 | CC1=CC(=O)OC(=N)C1 | CC1=CC(=O)OC(=N)C1 | true | CC1CC(C)CC(C)C1 | N=C1CC=CC(=O)O1 | 125.127 | 32.1927 | 0.85687 | 3 | 1 |
3,137 | 5.69641 | 1.98542 | 1.77091 | 1.9189 | 60.28 | -0.2503 | 0.0752 | 0.3255 | 749.7127 | 0.137977 | -325.729141 | -325.722403 | -325.721459 | -325.759976 | 25.253 | OCC12CCC1N2 | OCC12CCC1N2 | true | CCC12CCC1C2 | C1CC2NC12 | 99.133 | 25.9745 | -0.5169 | 2 | 2 |
106,471 | 2.52608 | 1.62703 | 1.25563 | 3.4386 | 78.47 | -0.2361 | 0.022 | 0.258 | 1,080.9856 | 0.172473 | -403.16999 | -403.161819 | -403.160874 | -403.202557 | 32.283 | CCC12CC(C1)NC2=O | CCC12CC(C1)NC2=O | true | CCC12CC(CC1C)C2 | O=C1NC2CC1C2 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
127,824 | 4.54245 | 1.04161 | 0.85235 | 2.6259 | 71.9 | -0.2367 | -0.0476 | 0.189 | 1,286.2826 | 0.112165 | -450.109243 | -450.100816 | -450.099872 | -450.1426 | 30.375 | CN=C(N)C1=CON=N1 | CN=C(N)c1conn1 | false | CCC(C)C1CCCC1 | c1conn1 | 126.119 | 30.9464 | -0.5953 | 4 | 1 |
101,378 | 3.64424 | 0.99755 | 0.88105 | 2.5776 | 74.35 | -0.244 | 0.0612 | 0.3052 | 1,346.2725 | 0.171085 | -440.224914 | -440.215967 | -440.215023 | -440.258818 | 33.908 | OCC(O)C1CC2CN12 | OCC(O)C1CC2CN21 | false | CCC(C)C1CC2CC21 | C1CN2CC12 | 129.159 | 31.9916 | -1.2039 | 3 | 2 |
12,342 | 2.86512 | 2.32572 | 1.50927 | 1.7271 | 61.54 | -0.2383 | -0.0353 | 0.203 | 836.3289 | 0.118781 | -399.826916 | -399.819373 | -399.818429 | -399.860135 | 26.721 | CC1OC=NCC1=O | CC1OC=NCC1=O | true | CC1CCCCC1C | O=C1CN=COC1 | 113.116 | 28.913 | 0.0025 | 3 | 0 |
88,833 | 3.10841 | 1.06189 | 0.87929 | 2.4324 | 79.44 | -0.2495 | 0.0703 | 0.3197 | 1,379.4264 | 0.181275 | -424.192419 | -424.182951 | -424.182007 | -424.227198 | 35.181 | CC1OC1C1CCC1O | CC1OC1C1CCC1O | true | CC1CCC1C1CC1C | C1CC(C2CO2)C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
64,732 | 3.18084 | 1.16443 | 1.07371 | 1.0702 | 81.56 | -0.2408 | 0.0234 | 0.2642 | 1,196.9835 | 0.157962 | -385.870023 | -385.861182 | -385.860238 | -385.903447 | 34.396 | OC1(CC#C)CC=CC1 | C#CCC1(O)CC=CC1 | false | CCCC1(C)CCCC1 | C1=CCCC1 | 122.167 | 36.7738 | 1.0908 | 1 | 1 |
130,137 | 3.22242 | 1.47645 | 1.01622 | 6.143 | 69.56 | -0.2236 | -0.0521 | 0.1715 | 1,077.5758 | 0.104161 | -466.234212 | -466.226634 | -466.22569 | -466.266111 | 29.332 | NC1=NNC(=O)N=C1N | Nc1n[nH]c(=O)nc1N | false | CC1CCC(C)C(C)C1 | O=c1nccn[nH]1 | 127.107 | 31.4775 | -1.6707 | 5 | 3 |
11,005 | 3.91149 | 1.74354 | 1.47636 | 3.0664 | 68.74 | -0.2403 | -0.0209 | 0.2194 | 894.0007 | 0.143182 | -363.878587 | -363.871328 | -363.870384 | -363.909875 | 28.01 | CC12CCC(=O)C1N2 | CC12CCC(=O)C1N2 | true | CC1CCC2(C)CC12 | O=C1CCC2NC12 | 111.144 | 29.5697 | 0.0798 | 2 | 1 |
71,093 | 2.69033 | 1.56132 | 1.31679 | 1.1834 | 80.53 | -0.2273 | 0.0269 | 0.2542 | 1,030.6383 | 0.134247 | -384.600434 | -384.592474 | -384.59153 | -384.632588 | 31.417 | CC12CC3C(O1)C23C#C | C#CC12C3CC1(C)OC32 | false | CCC12C3CC1(C)CC32 | C1C2OC3C1C23 | 120.151 | 32.651 | 0.797 | 1 | 0 |
78,707 | 3.06338 | 1.6032 | 1.24168 | 0.9801 | 79.69 | -0.2166 | 0.0151 | 0.2317 | 1,044.9346 | 0.159742 | -385.858039 | -385.850364 | -385.84942 | -385.889547 | 31.473 | CC12C=CC3C1C2C3O | CC12C=CC3C(O)C1C32 | false | CC1C2CCC3(C)C1C23 | C1=CC2C3CC1C23 | 122.167 | 33.7238 | 0.7992 | 1 | 1 |
69,204 | 2.61686 | 1.69244 | 1.21695 | 4.429 | 78.15 | -0.2414 | -0.0402 | 0.2012 | 1,051.9244 | 0.148327 | -401.966292 | -401.958338 | -401.957394 | -401.998835 | 30.774 | CC12CN1C(=O)C=CC2 | CC12CC=CC(=O)N1C2 | false | CC1CCCC2(C)CC12 | O=C1C=CCC2CN12 | 123.155 | 33.875 | 0.5472 | 1 | 0 |
29,071 | 2.88405 | 1.74083 | 1.0988 | 3.0412 | 72.46 | -0.2624 | -0.0991 | 0.1633 | 997.617 | 0.091079 | -452.788118 | -452.781228 | -452.780284 | -452.820108 | 25.42 | OC1=CC=NC=NC1=O | O=c1ncnccc1O | false | CC1CCCCCC1C | O=c1cccncn1 | 124.099 | 29.9668 | -0.4576 | 4 | 1 |
118,684 | 2.12715 | 1.03122 | 0.94802 | 1.2085 | 93.45 | -0.2087 | 0.0779 | 0.2866 | 1,513.9041 | 0.237926 | -369.595669 | -369.584104 | -369.58316 | -369.632127 | 42.502 | CCCC1(C)C(C)N1C | CCCC1(C)C(C)N1C | true | CCCC1(C)C(C)C1C | C1CN1 | 127.231 | 40.538 | 1.8791 | 1 | 0 |
93,151 | 2.40067 | 1.56308 | 1.04378 | 3.419 | 80.71 | -0.2376 | 0.0031 | 0.2407 | 1,178.2678 | 0.172631 | -403.1886 | -403.179886 | -403.178941 | -403.222354 | 33.271 | CC1CC=CCNC1=O | CC1CC=CCNC1=O | true | CC1CCCCCC1C | O=C1CCC=CCN1 | 125.171 | 35.9307 | 0.6986 | 1 | 1 |
128,133 | 2.0973 | 1.7582 | 1.01692 | 4.9136 | 76.22 | -0.1988 | 0.0095 | 0.2083 | 1,173.3457 | 0.148447 | -431.430947 | -431.421438 | -431.420494 | -431.465377 | 33.937 | CNC1=C(N)N=NN1C | CNc1c(N)nnn1C | false | CCC1C(C)CCC1C | c1c[nH]nn1 | 127.151 | 34.9621 | -0.561 | 5 | 2 |
133,175 | 3.1139 | 1.40331 | 0.97315 | 5.1535 | 64.27 | -0.2718 | -0.0897 | 0.1821 | 1,097.4126 | 0.087387 | -497.858911 | -497.851325 | -497.850381 | -497.891271 | 27.771 | CC1=CC(=O)ON=C1F | Cc1cc(=O)onc1F | false | CC1CCC(C)C(C)C1 | O=c1cccno1 | 129.09 | 27.468 | 0.48232 | 3 | 0 |
99,402 | 2.06196 | 1.45503 | 0.86227 | 6.3365 | 77.32 | -0.2492 | -0.0981 | 0.1511 | 1,293.0288 | 0.121806 | -434.077249 | -434.066946 | -434.066002 | -434.113691 | 34.367 | CNC(=NC)C(=O)C#N | CN=C(NC)C(=O)C#N | false | CCC(C)C(CC)CC | 125.131 | 33.0387 | -0.67322 | 3 | 1 | |
41,296 | 3.69945 | 1.74158 | 1.64 | 1.169 | 74.37 | -0.2209 | 0.0767 | 0.2976 | 881.736 | 0.150361 | -401.849847 | -401.843816 | -401.842872 | -401.879814 | 26.383 | C1CC23CC4OC2C4N13 | C1CC23CC4OC2C4N13 | true | C1CC23CC4CC2C4C13 | C1CC23CC4OC2C4N13 | 123.155 | 31.12 | -0.0158 | 2 | 0 |
35,512 | 3.07774 | 1.46319 | 1.37109 | 1.7492 | 79.78 | -0.2419 | 0.0374 | 0.2792 | 1,027.0036 | 0.161195 | -385.868585 | -385.861141 | -385.860196 | -385.900333 | 30.342 | C#CC1OC2CCC1C2 | C#CC1OC2CCC1C2 | true | CCC1CC2CCC1C2 | C1CC2CC1CO2 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
29,982 | 3.39111 | 1.66255 | 1.12351 | 2.6197 | 78.33 | -0.1843 | 0.0177 | 0.2021 | 1,033.37 | 0.12672 | -400.784033 | -400.77666 | -400.775716 | -400.816594 | 27.947 | CN1C=CC2=C1C=CO2 | Cn1ccc2occc21 | false | CC1CCC2CCCC12 | c1cc2occc2[nH]1 | 121.139 | 35.185 | 1.7713 | 2 | 0 |
54,867 | 3.24462 | 1.30974 | 1.2143 | 3.3904 | 76.69 | -0.2295 | 0.0188 | 0.2483 | 1,088.725 | 0.148926 | -401.97793 | -401.969707 | -401.968763 | -402.01132 | 31.383 | NC(=O)C1C=CC2CC12 | NC(=O)C1C=CC2CC21 | false | CC(C)C1CCC2CC21 | C1=CC2CC2C1 | 123.155 | 33.4214 | 0.2938 | 1 | 1 |
51,345 | 4.87661 | 0.92987 | 0.89619 | 2.7273 | 80.79 | -0.2463 | -0.0187 | 0.2276 | 1,334.5401 | 0.158946 | -385.820151 | -385.812358 | -385.811413 | -385.853591 | 29.62 | O=CCC1C2C3CC2C13 | O=CCC1C2C3CC2C13 | true | CCCC1C2C3CC2C13 | C1C2C3CC2C13 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
85,892 | 1.81938 | 1.70303 | 1.14929 | 1.9877 | 78.85 | -0.2467 | -0.0286 | 0.2181 | 1,186.4111 | 0.178679 | -424.232641 | -424.222496 | -424.221552 | -424.267935 | 37.085 | CC1OC(C)(C)C1C=O | CC1OC(C)(C)C1C=O | true | CCC1C(C)CC1(C)C | C1COC1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
128,658 | 2.304 | 1.48875 | 0.91666 | 1.5723 | 77.74 | -0.1806 | 0.0349 | 0.2156 | 1,268.4633 | 0.147961 | -435.270993 | -435.261318 | -435.260374 | -435.305914 | 33.889 | COC1=NN(C)C=C1N | COc1nn(C)cc1N | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 127.147 | 34.1724 | 0.0109 | 4 | 1 |
24,321 | 3.94645 | 1.67144 | 1.17415 | 3.3966 | 83.19 | -0.1922 | -0.0336 | 0.1586 | 974.295 | 0.117883 | -379.748128 | -379.742072 | -379.741128 | -379.778278 | 25.249 | N1C=C2C=CC=NC2=C1 | c1cnc2c[nH]cc2c1 | false | C1CCC2CCCC2C1 | c1cnc2c[nH]cc2c1 | 118.139 | 36.0937 | 1.5629 | 1 | 1 |
133,060 | 4.99489 | 0.99675 | 0.83526 | 2.9916 | 67.01 | -0.2592 | -0.054 | 0.2052 | 1,255.9083 | 0.101156 | -478.012436 | -478.004761 | -478.003817 | -478.045427 | 27.677 | OCC1=NC=C(F)N=C1 | OCc1cnc(F)cn1 | false | CCC1CCC(C)CC1 | c1cnccn1 | 128.106 | 27.9128 | 0.108 | 3 | 1 |
84,293 | 2.3568 | 1.66866 | 1.25 | 5.0253 | 83.34 | -0.2017 | -0.0188 | 0.1829 | 1,089.905 | 0.169665 | -403.193593 | -403.183922 | -403.182978 | -403.228856 | 35.393 | CN1C=CC(=O)C1(C)C | CN1C=CC(=O)C1(C)C | true | CC1CCC(C)C1(C)C | O=C1C=CNC1 | 125.171 | 35.989 | 0.7932 | 2 | 0 |
65,481 | 3.51575 | 1.10822 | 0.98797 | 4.8257 | 80.67 | -0.2336 | 0.0253 | 0.2589 | 1,251.5207 | 0.158747 | -382.049646 | -382.040865 | -382.039921 | -382.083043 | 33.781 | CC1(CC2(CC2)N1)C#N | CC1(C#N)CC2(CC2)N1 | false | CCC1(C)CC2(CC2)C1 | C1CC2(CC2)N1 | 122.171 | 33.7357 | 0.79458 | 2 | 1 |
14,902 | 4.99516 | 1.49755 | 1.22299 | 2.3799 | 67.62 | -0.2535 | 0.0152 | 0.2687 | 951.662 | 0.119761 | -362.63624 | -362.629097 | -362.628153 | -362.66773 | 26.774 | C#CC1CCOC=N1 | C#CC1CCOC=N1 | true | CCC1CCCCC1 | C1=NCCCO1 | 109.128 | 31.682 | 0.4368 | 2 | 0 |
84,841 | 2.15046 | 1.78594 | 1.19289 | 0.2618 | 90.64 | -0.2342 | 0.0297 | 0.2639 | 1,155.7015 | 0.206883 | -351.170131 | -351.161315 | -351.16037 | -351.202914 | 35.475 | CC1C=CCC2CC12C | CC1C=CCC2CC12C | true | CC1CCCC2CC12C | C1=CCC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
34,010 | 2.94129 | 1.38341 | 1.1636 | 4.5754 | 82.19 | -0.2526 | -0.0053 | 0.2473 | 1,105.2649 | 0.150025 | -364.832528 | -364.824826 | -364.823881 | -364.864682 | 30.131 | N#CC12CC1CCC=C2 | N#CC12C=CCCC1C2 | false | CCC12CCCCC1C2 | C1=CC2CC2CC1 | 119.167 | 34.527 | 1.86628 | 1 | 0 |
59,456 | 2.49465 | 0.96974 | 0.79391 | 0.0266 | 96.92 | -0.2636 | 0.0818 | 0.3454 | 1,631.5785 | 0.249973 | -353.561507 | -353.55012 | -353.549176 | -353.598003 | 42.827 | CC(C)C1CC1C(C)C | CC(C)C1CC1C(C)C | true | CC(C)C1CC1C(C)C | C1CC1 | 126.243 | 41.273 | 2.9345 | 0 | 0 |
119,756 | 4.61457 | 0.80717 | 0.69723 | 6.3001 | 82.39 | -0.2108 | 0.0049 | 0.2157 | 1,605.9645 | 0.160149 | -419.262274 | -419.25301 | -419.252066 | -419.296775 | 33.855 | CCNC1=CC(=O)NC1 | CCNC1=CC(=O)NC1 | true | CCCC1CCC(C)C1 | O=C1C=CCN1 | 126.159 | 34.7694 | -0.3904 | 2 | 2 |
52,264 | 4.45022 | 0.79728 | 0.72543 | 3.5903 | 81.62 | -0.2437 | 0.0215 | 0.2652 | 1,560.6333 | 0.17215 | -403.188439 | -403.179436 | -403.178492 | -403.224294 | 32.613 | O=CNCC1CC=CC1 | O=CNCC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 125.171 | 35.9307 | 0.6986 | 1 | 1 |
19,582 | 3.65087 | 2.48934 | 2.08507 | 4.1059 | 56.64 | -0.2483 | -0.0038 | 0.2445 | 673.7487 | 0.096761 | -398.533544 | -398.527978 | -398.527034 | -398.563026 | 22.424 | O=C1C2OC1C1NC21 | O=C1C2OC1C1NC21 | true | CC1C2CC1C1CC21 | O=C1C2OC1C1NC21 | 111.1 | 24.3797 | -1.3231 | 3 | 1 |
58,287 | 2.49245 | 0.98133 | 0.89799 | 3.992 | 76.15 | -0.2379 | 0.0607 | 0.2986 | 1,431.0385 | 0.181012 | -457.593259 | -457.582392 | -457.581448 | -457.629355 | 39.761 | CC(O)C(C)NC(N)=O | CC(O)C(C)NC(N)=O | true | CC(C)CC(C)C(C)C | 132.163 | 33.8619 | -0.576 | 2 | 3 | |
81,607 | 2.91994 | 1.20613 | 1.05224 | 3.5663 | 80.43 | -0.2175 | 0.0329 | 0.2504 | 1,200.2944 | 0.159488 | -381.993583 | -381.985094 | -381.98415 | -382.027539 | 31.853 | CN1C2CC1C2CC#N | CN1C2CC1C2CC#N | true | CCCC1C2CC1C2C | C1C2CC1N2 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
101,980 | 1.99284 | 1.40951 | 1.25086 | 3.2071 | 67.82 | -0.2463 | -0.0731 | 0.1732 | 1,112.0323 | 0.119272 | -475.019378 | -475.009299 | -475.008354 | -475.054789 | 34.053 | CNC(C=O)(C=O)C=O | CNC(C=O)(C=O)C=O | true | CCC(CC)(CC)CC | 129.115 | 29.9827 | -1.4587 | 4 | 1 | |
102,339 | 1.73565 | 1.50956 | 1.16802 | 3.6603 | 78.82 | -0.2479 | 0.0022 | 0.2501 | 1,186.2493 | 0.146172 | -398.078213 | -398.067898 | -398.066953 | -398.113217 | 37.257 | CNC(CN)(C#C)C#N | C#CC(C#N)(CN)NC | false | CCC(CC)(CC)CC | 123.159 | 35.2911 | -0.93992 | 3 | 2 | |
89,750 | 2.30437 | 1.66331 | 1.17809 | 1.6009 | 75.97 | -0.2319 | 0.0771 | 0.309 | 1,112.7856 | 0.157144 | -422.971526 | -422.962936 | -422.961992 | -423.004714 | 32.87 | CC1OC2(CC2)C11CO1 | CC1OC2(CC2)C12CO2 | false | CC1CC2(CC2)C12CC2 | C1CC12OCC21CO1 | 126.155 | 31.195 | 0.7067 | 2 | 0 |
120,917 | 3.2447 | 0.96166 | 0.86006 | 1.8057 | 83.08 | -0.2236 | 0.0807 | 0.3042 | 1,455.0318 | 0.193522 | -404.284483 | -404.274891 | -404.273946 | -404.319442 | 35.278 | COCC1CC2C(C)N12 | COCC1CC2C(C)N12 | true | CCCC1CC2C(C)C12 | C1CN2CC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
57,158 | 2.86949 | 1.06656 | 0.95712 | 2.6021 | 73.89 | -0.2471 | -0.0763 | 0.1708 | 1,263.2286 | 0.121634 | -437.901354 | -437.891586 | -437.890642 | -437.937134 | 34.589 | CC(C(N)=O)C(=O)C#C | C#CC(=O)C(C)C(N)=O | false | CCC(C)C(C)C(C)C | 125.127 | 32.1984 | -0.6899 | 2 | 1 | |
82,371 | 2.57491 | 1.58155 | 1.2444 | 3.6358 | 66.95 | -0.2504 | -0.02 | 0.2304 | 1,026.059 | 0.135915 | -458.956537 | -458.948606 | -458.947662 | -458.990318 | 29.681 | OC1C2OC2CC1C=O | O=CC1CC2OC2C1O | false | CCC1CC2CC2C1C | C1CC2OC2C1 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
96,634 | 2.89142 | 0.8253 | 0.7308 | 4.38 | 83.91 | -0.2358 | 0.012 | 0.2477 | 1,646.6498 | 0.156217 | -419.178184 | -419.166916 | -419.165972 | -419.216158 | 38.697 | CN=C(N)C(O)C#CC | CC#CC(O)C(N)=NC | false | CCCC(C)C(C)CC | 126.159 | 37.0032 | -0.6424 | 2 | 2 | |
53,437 | 2.35108 | 1.11837 | 0.91491 | 1.7164 | 86.54 | -0.2421 | 0.047 | 0.289 | 1,411.2036 | 0.181693 | -387.077543 | -387.067369 | -387.066425 | -387.11531 | 35.56 | CC#CC1OCCC1C | CC#CC1OCCC1C | true | CCCC1CCCC1C | C1CCOC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
82,846 | 3.13224 | 1.75124 | 1.74122 | 1.9833 | 73.08 | -0.2453 | 0.0881 | 0.3334 | 903.4542 | 0.162218 | -423.030355 | -423.023653 | -423.022709 | -423.061151 | 27.974 | CC1C2OC3CC2C1O3 | CC1C2OC3CC2C1O3 | true | CC1C2CC3CC1C2C3 | C1C2OC3CC2C1O3 | 126.155 | 30.805 | 0.7661 | 2 | 0 |
90,098 | 2.74984 | 1.50351 | 1.31959 | 3.1183 | 80.89 | -0.2041 | 0.0459 | 0.2499 | 1,069.7966 | 0.170462 | -402.983405 | -402.975151 | -402.974207 | -403.015637 | 33.023 | CC1N2CC11CC(O)C21 | CC1N2CC13CC(O)C23 | false | CC1CC23CC(C2C)C13 | C1CC23CN(C2)C13 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
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