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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
49,732 | 2.38649 | 1.55925 | 1.48526 | 1.5227 | 80.21 | -0.2266 | -0.0331 | 0.1934 | 1,034.7048 | 0.172896 | -403.140301 | -403.132281 | -403.131337 | -403.172726 | 31.145 | O=CC1C2CCCCN12 | O=CC1C2CCCCN12 | true | CCC1C2CCCCC12 | C1CCN2CC2C1 | 125.171 | 34.197 | 0.422 | 2 | 0 |
125,201 | 3.58243 | 1.66509 | 1.14485 | 4.2796 | 66.31 | -0.25 | -0.0483 | 0.2017 | 978.0591 | 0.090852 | -452.736206 | -452.729491 | -452.728547 | -452.767768 | 24.793 | CC1=C2OC=NC2=NO1 | Cc1onc2ncoc12 | false | CC1CCC2CCCC12 | c1nc2nocc2o1 | 124.099 | 28.807 | 1.12422 | 4 | 0 |
69,731 | 3.75762 | 1.62097 | 1.42975 | 0.4842 | 74.4 | -0.2302 | 0.066 | 0.2962 | 954.0636 | 0.148996 | -401.854716 | -401.847963 | -401.847019 | -401.885474 | 28.005 | CC12OC1C1C3CN1C23 | CC12OC1C1C3CN1C32 | false | CC12CC1C1C3CC1C32 | C1C2C3C4OC4C2N13 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
66,520 | 4.92517 | 1.31543 | 1.28396 | 3.4226 | 75.63 | -0.2201 | -0.0048 | 0.2152 | 1,014.6996 | 0.136495 | -384.636271 | -384.629308 | -384.628364 | -384.667431 | 28.064 | CC12C3C1C1C2C3C1=O | CC12C3C4C(=O)C3C1C42 | false | CC1C2C3C1C1C2C31C | O=C1C2C3C1C1C2C31 | 120.151 | 30.564 | 0.6972 | 1 | 0 |
72,329 | 2.54696 | 2.02927 | 1.60528 | 1.7688 | 79.84 | -0.2283 | -0.0018 | 0.2265 | 926.3707 | 0.159678 | -385.809152 | -385.801953 | -385.801009 | -385.840065 | 30.406 | CC12CC=CC11CC2O1 | CC12CC=CC13CC2O3 | false | CC12CCCC13CC2C3 | C1=CC23CC(O2)C3C1 | 122.167 | 34.085 | 1.4939 | 1 | 0 |
125,128 | 3.35258 | 1.15358 | 0.86484 | 3.6799 | 72.05 | -0.234 | -0.0134 | 0.2206 | 1,269.3342 | 0.11306 | -450.123913 | -450.115373 | -450.114428 | -450.15868 | 29.332 | CC1=C(OC=N)N=NN1 | Cc1[nH]nnc1OC=N | false | CCCC1CCCC1C | c1c[nH]nn1 | 126.119 | 30.5314 | 0.09899 | 4 | 2 |
15,894 | 2.68263 | 1.99603 | 1.27309 | 4.4454 | 64.77 | -0.2362 | 0.0088 | 0.245 | 975.4842 | 0.141701 | -401.014822 | -401.006443 | -401.005499 | -401.047863 | 29.818 | CNC1C(C)OC1=O | CNC1C(=O)OC1C | false | CCC1C(C)CC1C | O=C1CCO1 | 115.132 | 28.4017 | -0.4803 | 3 | 1 |
81,219 | 2.39326 | 1.80665 | 1.40027 | 0.0803 | 89.48 | -0.2549 | 0.0883 | 0.3432 | 1,063.4322 | 0.208717 | -351.11364 | -351.106004 | -351.10506 | -351.145064 | 32.524 | CC1C2CC11CCC1C2 | CC1C2CC3CCC31C2 | false | CC1C2CC3CCC31C2 | C1CC23CC(CC12)C3 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
79,142 | 2.46859 | 1.70324 | 1.23036 | 1.7827 | 80.68 | -0.2422 | 0.0859 | 0.3282 | 1,085.97 | 0.18427 | -387.072004 | -387.064101 | -387.063157 | -387.103953 | 32.34 | CC1CC2C3C2C1C3O | CC1CC2C3C(O)C1C23 | false | CC1CC2C3C(C)C1C23 | C1CC2C3CC1C23 | 124.183 | 33.7478 | 0.8791 | 1 | 1 |
5,599 | 3.89813 | 1.27917 | 0.96803 | 0.1621 | 63.55 | -0.2595 | -0.0786 | 0.1809 | 1,151.7201 | 0.104556 | -415.893377 | -415.884307 | -415.883363 | -415.927856 | 30.608 | [NH3+]CC1=C([O-])OC=N1 | [NH3+]Cc1ncoc1[O-] | false | CCC1CCCC1C | c1cocn1 | 114.104 | 22.5411 | -1.5099 | 3 | 1 |
94,639 | 3.33243 | 0.78911 | 0.70064 | 2.1814 | 84.93 | -0.254 | 0.0582 | 0.3122 | 1,645.6851 | 0.180816 | -387.044275 | -387.034362 | -387.033418 | -387.079591 | 36.757 | OC1CCC1CCC#C | C#CCCC1CCC1O | false | CCCCC1CCC1C | C1CCC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
57,382 | 2.75594 | 1.35345 | 1.33458 | 2.0901 | 78.09 | -0.2429 | 0.0787 | 0.3216 | 1,108.6939 | 0.180164 | -424.167637 | -424.15845 | -424.157506 | -424.201038 | 36.046 | CC(C)(O)C12CC(C1)O2 | CC(C)(O)C12CC(C1)O2 | true | CC(C)(C)C12CC(C1)C2 | C1C2CC1O2 | 128.171 | 33.1358 | 0.6887 | 2 | 1 |
79,675 | 2.48273 | 1.52438 | 1.18183 | 3.4019 | 81.87 | -0.2194 | -0.0157 | 0.2037 | 1,110.902 | 0.158602 | -385.829015 | -385.820715 | -385.819771 | -385.861795 | 32.075 | CC1C2C3CC3C12C=O | CC1C2C3CC3C12C=O | true | CCC12C(C)C1C1CC12 | C1C2C1C1CC21 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
8,628 | 2.10775 | 1.87763 | 1.57809 | 1.9341 | 72.27 | -0.2576 | 0.035 | 0.2925 | 950.601 | 0.125861 | -346.522311 | -346.512706 | -346.511762 | -346.555988 | 34.63 | CC(CO)(C#C)C#C | C#CC(C)(C#C)CO | false | CCC(C)(CC)CC | 108.14 | 32.8588 | 0.2514 | 1 | 1 | |
59,472 | 3.10253 | 0.93918 | 0.80082 | 3.2008 | 79.38 | -0.2651 | 0.0666 | 0.3317 | 1,497.2102 | 0.180029 | -424.186452 | -424.176634 | -424.175689 | -424.22198 | 35.685 | CC(C)C1OC1C1CO1 | CC(C)C1OC1C1CO1 | true | CC(C)C1CC1C1CC1 | C1OC1C1CO1 | 128.171 | 33.239 | 0.8086 | 2 | 0 |
115,323 | 2.65694 | 1.2889 | 1.05129 | 2.3147 | 71.92 | -0.2437 | -0.0305 | 0.2132 | 1,223.3348 | 0.157883 | -460.179282 | -460.169921 | -460.168977 | -460.214035 | 33.36 | COC1OCC(C)C1=O | COC1OCC(C)C1=O | true | CCC1CCC(C)C1C | O=C1CCOC1 | 130.143 | 30.92 | 0.1943 | 3 | 0 |
97,966 | 4.57214 | 0.45894 | 0.4459 | 1.2705 | 92.99 | -0.2398 | 0.0378 | 0.2776 | 2,536.5072 | 0.202573 | -388.264986 | -388.253184 | -388.25224 | -388.30453 | 40.82 | CC(C)CCC#CCO | CC(C)CCC#CCO | true | CCCCCCC(C)C | 126.199 | 38.9338 | 1.4183 | 1 | 1 | |
100,473 | 4.6957 | 0.57866 | 0.54096 | 2.0554 | 90.74 | -0.245 | 0.0293 | 0.2742 | 2,095.4748 | 0.180151 | -387.045272 | -387.034702 | -387.033758 | -387.082706 | 37.099 | CCC(C)C#CC1CO1 | CCC(C)C#CC1CO1 | true | CCC(C)CCC1CC1 | C1CO1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
40,048 | 2.98255 | 1.49567 | 1.40272 | 0.1982 | 87.95 | -0.2557 | 0.0861 | 0.3418 | 1,072.9295 | 0.20988 | -351.170059 | -351.16265 | -351.161706 | -351.20155 | 31.63 | C1CC11CC2CCC1C2 | C1CC2CC1CC21CC1 | false | C1CC2CC1CC21CC1 | C1CC2CC1CC21CC1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
70,873 | 2.41241 | 1.5753 | 1.3799 | 0.9116 | 82.94 | -0.2288 | 0.0801 | 0.3089 | 1,082.3126 | 0.181382 | -387.050959 | -387.042015 | -387.041071 | -387.083674 | 35.323 | CC12C3CC1(C)CC23O | CC12CC3C(O)(C1)C32C | false | CC12CC3C(C)(C1)C32C | C1C2CC3C1C23 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
24,290 | 4.0662 | 1.5385 | 1.20882 | 1.7725 | 70.31 | -0.2251 | 0.0112 | 0.2362 | 969.4605 | 0.115424 | -420.632443 | -420.626289 | -420.625345 | -420.662895 | 25.064 | C1C2OC2C2=COC=C12 | c1occ2c1CC1OC21 | false | C1CC2CC3CC3C2C1 | c1occ2c1CC1OC21 | 122.123 | 30.026 | 1.2756 | 2 | 0 |
111,816 | 2.67577 | 1.38587 | 1.08122 | 3.624 | 75.45 | -0.2306 | -0.0335 | 0.1971 | 1,173.5166 | 0.158765 | -423.004409 | -422.995843 | -422.994899 | -423.038129 | 31.618 | CCC1C2COC2C1=O | CCC1C(=O)C2OCC12 | false | CCC1C(C)C2CCC12 | O=C1CC2COC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
42,841 | 3.12188 | 1.87211 | 1.68718 | 4.4772 | 67 | -0.2337 | 0.0014 | 0.2351 | 845.3996 | 0.126746 | -437.822124 | -437.816018 | -437.815074 | -437.8523 | 25.872 | O=C1C2NC1C1CC2O1 | O=C1C2NC1C1CC2O1 | true | CC1C2CC1C1CC2C1 | O=C1C2NC1C1CC2O1 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
82,804 | 2.89053 | 1.5774 | 1.55593 | 1.2908 | 81.11 | -0.2302 | 0.0802 | 0.3104 | 1,003.3552 | 0.185387 | -387.053265 | -387.045913 | -387.044969 | -387.084605 | 30.758 | CC1C2OC3CC(C3)C12 | CC1C2OC3CC(C3)C12 | true | CC1C2CC3CC(C3)C12 | C1C2CC1C1CC1O2 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
45,644 | 3.04313 | 1.6474 | 1.25072 | 2.6259 | 78.53 | -0.2293 | -0.0147 | 0.2146 | 1,005.3972 | 0.136791 | -384.658562 | -384.651542 | -384.650598 | -384.69005 | 28.168 | O=C1CC=C2C3CC3C12 | O=C1CC=C2C3CC3C12 | true | CC1CCC2C3CC3C12 | O=C1CC=C2C3CC3C12 | 120.151 | 32.794 | 1.1515 | 1 | 0 |
110,991 | 2.65283 | 1.42773 | 1.1321 | 1.6645 | 82.43 | -0.2309 | 0.0052 | 0.2362 | 1,184.0549 | 0.181613 | -387.054671 | -387.045961 | -387.045017 | -387.087687 | 34.286 | CCC1C2OC1(C)C=C2 | CCC1C2C=CC1(C)O2 | false | CCC1C2CCC1(C)C2 | C1=CC2CC1O2 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
61,589 | 4.31061 | 0.77727 | 0.74066 | 1.3536 | 85.94 | -0.2588 | 0.0663 | 0.3251 | 1,642.8025 | 0.205025 | -388.260802 | -388.250914 | -388.24997 | -388.296372 | 37.078 | OC(CC1CC1)C1CC1 | OC(CC1CC1)C1CC1 | true | CC(CC1CC1)C1CC1 | C1CC1CCC1CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
6,268 | 3.55509 | 1.14084 | 0.97386 | 1.0622 | 69.08 | -0.2506 | -0.0945 | 0.1561 | 1,235.6546 | 0.15007 | -384.970315 | -384.960839 | -384.959895 | -385.005364 | 32.89 | CC(C)CC(=O)C=O | CC(C)CC(=O)C=O | true | CCC(C)CC(C)C | 114.144 | 30.526 | 0.8005 | 2 | 0 | |
17,843 | 3.88049 | 1.68169 | 1.49995 | 2.4817 | 67.2 | -0.2416 | 0.0654 | 0.307 | 912.4912 | 0.154015 | -384.888542 | -384.88102 | -384.880075 | -384.920266 | 29.188 | CC(O)C1C2COC12 | CC(O)C1C2COC21 | false | CC(C)C1C2CCC21 | C1OC2CC12 | 114.144 | 28.4008 | 0.012 | 2 | 1 |
119,473 | 4.63711 | 0.86313 | 0.80249 | 2.5846 | 72.46 | -0.249 | 0.0713 | 0.3203 | 1,464.1456 | 0.157269 | -460.10668 | -460.09748 | -460.096536 | -460.141349 | 33.448 | COCC12CC(O)C1O2 | COCC12CC(O)C1O2 | true | CCCC12CC(C)C1C2 | C1CC2OC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
100,839 | 2.73539 | 0.96763 | 0.80026 | 4.0538 | 80.54 | -0.2487 | 0.0307 | 0.2793 | 1,505.0527 | 0.191363 | -441.508311 | -441.497122 | -441.496177 | -441.545551 | 39.186 | COC(C)C(C)NC=O | COC(C)C(C)NC=O | true | CCCC(C)C(C)CC | 131.175 | 35.1327 | 0.1558 | 2 | 1 | |
123,096 | 6.36279 | 0.48144 | 0.45613 | 4.0682 | 81.4 | -0.2449 | 0.0288 | 0.2737 | 2,417.7211 | 0.191378 | -441.512134 | -441.500651 | -441.499707 | -441.551062 | 39.105 | CCCCOCC(N)=O | CCCCOCC(N)=O | true | CCCCCCC(C)C | 131.175 | 34.9214 | 0.2884 | 2 | 1 | |
33,905 | 3.96223 | 1.29305 | 1.18136 | 4.7457 | 73.75 | -0.266 | 0.007 | 0.2731 | 1,046.7522 | 0.125733 | -400.700464 | -400.693447 | -400.692503 | -400.731912 | 27.548 | N#CC12CC1C1COC21 | N#CC12CC1C1COC12 | false | CCC12CC1C1CCC12 | C1OC2C1C1CC12 | 121.139 | 29.383 | 0.54488 | 2 | 0 |
103,540 | 2.49768 | 1.39847 | 1.1505 | 2.1838 | 74.75 | -0.2502 | 0.0137 | 0.264 | 1,152.3536 | 0.170721 | -440.30584 | -440.296673 | -440.295728 | -440.339827 | 34.613 | CC1OC=NC1(C)CO | CC1OC=NC1(C)CO | true | CCC1(C)CCCC1C | C1=NCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
27,964 | 3.67956 | 1.13715 | 0.86869 | 4.0824 | 79.04 | -0.2359 | -0.0606 | 0.1753 | 1,239.1637 | 0.113808 | -420.709916 | -420.702462 | -420.701518 | -420.741892 | 28.529 | OC1=CC(C=O)=CC=C1 | O=Cc1cccc(O)c1 | false | CCC1CCCC(C)C1 | c1ccccc1 | 122.123 | 33.4943 | 1.2047 | 2 | 1 |
96,940 | 3.43888 | 1.15162 | 1.0548 | 2.8966 | 78.92 | -0.2326 | 0.0235 | 0.256 | 1,235.5888 | 0.159067 | -419.170438 | -419.161618 | -419.160674 | -419.204304 | 32.465 | CN=C1OC2C(C)NC12 | CN=C1OC2C(C)NC12 | true | CCC1CC2C(C)CC12 | N=C1OC2CNC12 | 126.159 | 34.6177 | -0.2262 | 3 | 1 |
79,987 | 2.0866 | 1.66419 | 1.53485 | 1.2199 | 83.14 | -0.2233 | 0.0165 | 0.2397 | 1,056.8125 | 0.181786 | -387.064162 | -387.055314 | -387.05437 | -387.096698 | 35.309 | CC1C2C=CC1(C)C2O | CC1C2C=CC1(C)C2O | true | CC1C2CCC1(C)C2C | C1=CC2CC1C2 | 124.183 | 35.9078 | 1.1893 | 1 | 1 |
28,011 | 4.81619 | 0.99921 | 0.87277 | 3.6358 | 82.61 | -0.2115 | 0.0331 | 0.2446 | 1,362.6969 | 0.160701 | -382.098844 | -382.090403 | -382.089459 | -382.132545 | 31.44 | CC1=CN(C=N1)C1CC1 | Cc1cn(C2CC2)cn1 | false | CC1CCC(C2CC2)C1 | c1cn(C2CC2)cn1 | 122.171 | 35.235 | 1.52642 | 2 | 0 |
93,530 | 2.83515 | 1.38212 | 1.0778 | 3.1291 | 77.01 | -0.2522 | 0.022 | 0.2742 | 1,176.9307 | 0.170978 | -440.303076 | -440.294145 | -440.293201 | -440.336587 | 33.875 | CC1OCC(=N)OC1C | CC1OCC(=N)OC1C | true | CC1CCC(C)C(C)C1 | N=C1COCCO1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
25,050 | 5.61856 | 1.02187 | 0.86462 | 1.7568 | 77.16 | -0.2433 | -0.0678 | 0.1754 | 1,212.105 | 0.092287 | -415.696533 | -415.689528 | -415.688584 | -415.728217 | 26.294 | O=C1NC=C(C=C1)C#N | N#Cc1ccc(=O)[nH]c1 | false | CCC1CCC(C)CC1 | O=c1cccc[nH]1 | 120.111 | 31.7777 | 0.24658 | 2 | 1 |
105,412 | 1.92593 | 1.46468 | 0.99161 | 2.2281 | 77.05 | -0.2619 | 0.017 | 0.279 | 1,270.9436 | 0.16962 | -440.259603 | -440.250137 | -440.249192 | -440.294238 | 34.385 | CCC1(COC1)OC=N | CCC1(OC=N)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 129.159 | 33.7097 | 0.78907 | 3 | 1 |
56,326 | 4.5912 | 0.64197 | 0.60207 | 4.0207 | 71.27 | -0.2564 | 0.0057 | 0.2621 | 1,815.6286 | 0.145576 | -476.286923 | -476.27662 | -476.275676 | -476.325 | 34.235 | CC(=O)OCCNC=O | CC(=O)OCCNC=O | true | CCCCCCC(C)C | 131.131 | 30.6997 | -0.7045 | 3 | 1 | |
71,996 | 1.97173 | 1.79691 | 1.73213 | 2.1033 | 72.32 | -0.2142 | 0.0495 | 0.2636 | 970.4745 | 0.146429 | -439.001568 | -438.993067 | -438.992123 | -439.034008 | 32.98 | CC12N3CC1(O)C2(O)C3 | CC12N3CC1(O)C2(O)C3 | true | CC12CC3CC1(C)C32C | C1C2C3CN1C23 | 127.143 | 29.8776 | -1.4499 | 3 | 2 |
64,919 | 2.27788 | 1.48057 | 1.0462 | 3.9812 | 71.01 | -0.2725 | -0.0562 | 0.2163 | 1,148.6271 | 0.120008 | -437.891303 | -437.88162 | -437.880676 | -437.926026 | 33.866 | CC1(OC1(C)C#N)C=O | CC1(C#N)OC1(C)C=O | false | CCC1(C)CC1(C)CC | C1CO1 | 125.127 | 29.572 | 0.25648 | 3 | 0 |
103,906 | 2.68348 | 0.96774 | 0.85217 | 4.1488 | 73.27 | -0.2695 | 0.0016 | 0.271 | 1,422.2702 | 0.155674 | -460.166844 | -460.156733 | -460.155789 | -460.202965 | 35.824 | CCC1(O)CC1OC=O | CCC1(O)CC1OC=O | true | CCCC1CC1(C)CC | C1CC1 | 130.143 | 30.7948 | 0.0728 | 3 | 1 |
33,956 | 3.34023 | 1.46287 | 1.28907 | 3.8842 | 69.16 | -0.2563 | 0.0042 | 0.2606 | 980.3079 | 0.113921 | -416.772052 | -416.765179 | -416.764235 | -416.803299 | 26.931 | N#CC12CN1CC1OC21 | N#CC12CN1CC1OC12 | false | CCC12CC1CC1CC12 | C1C2OC2C2CN12 | 122.127 | 28.578 | -0.65462 | 3 | 0 |
36,628 | 3.95742 | 0.89265 | 0.86456 | 1.3587 | 75.98 | -0.2196 | 0.0358 | 0.2554 | 1,394.5164 | 0.136451 | -417.987302 | -417.978367 | -417.977423 | -418.022664 | 31.563 | C#CCNC1=NCCO1 | C#CCNC1=NCCO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 124.143 | 35.0897 | -0.4046 | 3 | 1 |
125,169 | 3.442 | 1.6173 | 1.11549 | 4.8762 | 77.87 | -0.2346 | -0.0305 | 0.2042 | 1,048.2094 | 0.126333 | -396.942638 | -396.93535 | -396.934406 | -396.974863 | 27.409 | CC1=C2CC=CN2N=N1 | Cc1nnn2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cn2nncc2C1 | 121.143 | 33.793 | 0.61332 | 3 | 0 |
82,169 | 2.8928 | 1.66137 | 1.30774 | 3.7025 | 70.18 | -0.2376 | 0.0631 | 0.3007 | 1,007.1248 | 0.148033 | -439.041705 | -439.033905 | -439.03296 | -439.073584 | 31.044 | CC12OC1C(O)C1NC21 | CC12OC1C(O)C1NC12 | false | CC1C2CC2C2(C)CC12 | C1C2NC2C2OC12 | 127.143 | 29.9965 | -1.1412 | 3 | 2 |
74,410 | 2.92325 | 1.55314 | 1.3026 | 1.662 | 79.9 | -0.2167 | -0.0015 | 0.2152 | 1,047.1963 | 0.159674 | -385.884616 | -385.876829 | -385.875884 | -385.916215 | 32.131 | CC1=CC2(O)CC1C=C2 | CC1=CC2(O)C=CC1C2 | false | CC1CC2(C)CCC1C2 | C1=CC2C=CC1C2 | 122.167 | 35.9538 | 1.2535 | 1 | 1 |
119,283 | 2.11256 | 1.17593 | 0.87986 | 1.5291 | 84.44 | -0.2514 | 0.0409 | 0.2923 | 1,416.1283 | 0.180402 | -387.038957 | -387.028958 | -387.028013 | -387.074272 | 36.507 | CCCC1(COC1)C#C | C#CC1(CCC)COC1 | false | CCCC1(CC)CCC1 | C1COC1 | 124.183 | 36.993 | 1.4363 | 1 | 0 |
68,967 | 2.67201 | 1.68105 | 1.27673 | 4.5451 | 69.8 | -0.2717 | -0.0114 | 0.2603 | 984.7791 | 0.112756 | -416.821448 | -416.813772 | -416.812828 | -416.853516 | 28.941 | CC12CC1(N=CO2)C#N | CC12CC1(C#N)N=CO2 | false | CCC12CCCC1(C)C2 | C1=NC2CC2O1 | 122.127 | 30.943 | 0.46968 | 3 | 0 |
108,774 | 2.69137 | 1.23982 | 0.8734 | 6.159 | 83.55 | -0.2079 | -0.0138 | 0.1941 | 1,320.2671 | 0.160869 | -419.232775 | -419.223834 | -419.22289 | -419.266475 | 33.17 | CNC1=CC(=O)CNC1 | CNC1=CC(=O)CNC1 | true | CCC1CCCC(C)C1 | O=C1C=CCNC1 | 126.159 | 35.0194 | -0.738 | 3 | 2 |
104,663 | 1.76101 | 1.43615 | 1.06602 | 2.2832 | 85.6 | -0.2208 | 0.0741 | 0.2949 | 1,322.5901 | 0.215371 | -405.519705 | -405.508635 | -405.507691 | -405.555537 | 40.645 | CCC1(CO)C(C)N1C | CCC1(CO)C(C)N1C | true | CCC1(CC)C(C)C1C | C1CN1 | 129.203 | 37.3328 | 0.4614 | 2 | 1 |
59,276 | 3.0044 | 1.31994 | 1.02609 | 1.6535 | 82.77 | -0.2436 | 0.0005 | 0.2441 | 1,224.7648 | 0.182228 | -387.082291 | -387.073529 | -387.072584 | -387.1159 | 33.853 | CC(C)C1C=CC2OC12 | CC(C)C1C=CC2OC21 | false | CC(C)C1CCC2CC21 | C1=CC2OC2C1 | 124.183 | 36.129 | 1.5958 | 1 | 0 |
66,708 | 2.82991 | 1.67205 | 1.27604 | 0.9894 | 84.46 | -0.2117 | 0.0334 | 0.2451 | 1,018.8172 | 0.133899 | -347.418703 | -347.41086 | -347.409916 | -347.450658 | 31.273 | CC12C3C4C3C1(C#C)C24 | C#CC12C3C4C3C1(C)C42 | false | CCC12C3C4C3C1(C)C42 | C12C3C1C1C2C31 | 116.163 | 33.333 | 1.1315 | 0 | 0 |
74,744 | 2.32988 | 1.71913 | 1.28098 | 0.5001 | 87.98 | -0.2051 | 0.0096 | 0.2147 | 1,105.4031 | 0.183781 | -349.962879 | -349.954731 | -349.953787 | -349.99508 | 32.821 | CC1=CC2CC1C(C)=C2 | CC1=CC2C=C(C)C1C2 | false | CC1CC2CC(C)C1C2 | C1=CC2C=CC1C2 | 120.195 | 39.111 | 2.5287 | 0 | 0 |
87,487 | 2.91831 | 1.35106 | 1.10729 | 1.8486 | 83.56 | -0.2296 | 0.0819 | 0.3115 | 1,195.9341 | 0.181132 | -387.001699 | -386.992946 | -386.992001 | -387.034696 | 34.204 | CC1CC11C2OC1C2C | CC1C2OC1C21CC1C | false | CC1C2CC1C21CC1C | C1C2OC1C21CC1 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
117,759 | 2.56897 | 1.03111 | 0.89117 | 5.1657 | 79.89 | -0.2584 | 0.0385 | 0.2969 | 1,436.0297 | 0.180465 | -420.405683 | -420.394679 | -420.393735 | -420.441828 | 38.868 | CCC(N)(COC)C#N | CCC(N)(C#N)COC | false | CCCC(C)(CC)CC | 128.175 | 34.6984 | 0.26388 | 3 | 1 | |
60,405 | 3.29634 | 0.77362 | 0.68983 | 1.5998 | 83.12 | -0.2403 | 0.0753 | 0.3157 | 1,726.0749 | 0.202953 | -425.404809 | -425.394027 | -425.393083 | -425.441431 | 39.291 | CC(O)COC1CC1C | CC(O)COC1CC1C | true | CC(C)CCC1CC1C | C1CC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
35,163 | 2.53214 | 1.3316 | 1.03553 | 4.5266 | 69.58 | -0.328 | -0.054 | 0.2741 | 1,106.3395 | 0.077238 | -394.540386 | -394.532237 | -394.531293 | -394.573527 | 28.518 | N#CC1CC1(C#N)C#N | N#CC1CC1(C#N)C#N | true | CCC1CC1(CC)CC | C1CC1 | 117.111 | 27.379 | 0.56344 | 3 | 0 |
36,038 | 2.49865 | 1.29902 | 1.00628 | 2.4455 | 73.16 | -0.2591 | 0.042 | 0.301 | 1,202.0144 | 0.133117 | -421.7413 | -421.732402 | -421.731458 | -421.775636 | 32.534 | C#CCC1(CO1)C1CO1 | C#CCC1(C2CO2)CO1 | false | CCCC1(C2CC2)CC1 | C1OC1C1CO1 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
34,924 | 2.99949 | 1.70597 | 1.36939 | 4.7027 | 67.73 | -0.2522 | 0.0179 | 0.2701 | 928.2492 | 0.114168 | -416.766402 | -416.759599 | -416.758654 | -416.797719 | 26.485 | N#CC1C2OC2C2CN12 | N#CC1C2OC2C2CN12 | true | CCC1C2CC2C2CC12 | C1C2OC2C2CN12 | 122.127 | 28.556 | -0.65622 | 3 | 0 |
91,173 | 2.47977 | 1.80837 | 1.7326 | 0.3511 | 84.66 | -0.2149 | 0.0191 | 0.234 | 960.3538 | 0.185999 | -349.960552 | -349.953368 | -349.952424 | -349.991654 | 30.36 | CC1CC2C=CC3C1C23 | CC1CC2C=CC3C1C23 | true | CC1CC2CCC3C1C23 | C1=CC2C3CCC1C23 | 120.195 | 36.881 | 2.0744 | 0 | 0 |
83,657 | 2.45616 | 1.72982 | 1.29805 | 1.3662 | 71.22 | -0.241 | 0.0475 | 0.2885 | 1,014.5611 | 0.14834 | -439.008587 | -439.000738 | -438.999794 | -439.041193 | 30.288 | OC1C2COC2C11CN1 | OC1C2COC2C12CN2 | false | CC1C2CCC2C12CC2 | C1OC2C1CC21CN1 | 127.143 | 29.9705 | -1.2821 | 3 | 2 |
105,408 | 2.30686 | 1.24883 | 0.97924 | 3.7524 | 78.71 | -0.2495 | -0.0226 | 0.2269 | 1,295.2039 | 0.180641 | -424.212972 | -424.203248 | -424.202304 | -424.248127 | 35.109 | CCC1(CC=O)COC1 | CCC1(CC=O)COC1 | true | CCCC1(CC)CCC1 | C1COC1 | 128.171 | 34.224 | 1.002 | 2 | 0 |
28,414 | 3.01052 | 1.33522 | 0.93651 | 2.7601 | 88.75 | -0.2019 | -0.0055 | 0.1964 | 1,259.982 | 0.160273 | -382.145587 | -382.136703 | -382.135759 | -382.178638 | 34.016 | CC1=CC(N)=CN=C1C | Cc1cc(N)cnc1C | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 122.171 | 38.1234 | 1.28064 | 2 | 1 |
5,684 | 5.51022 | 2.37482 | 1.65957 | 4.1656 | 60.29 | -0.2208 | 0.002 | 0.2228 | 700.1568 | 0.08746 | -377.55284 | -377.547608 | -377.546664 | -377.581994 | 20.746 | O1C=CN2C=CN=C12 | c1cn2ccoc2n1 | false | C1CC2CCCC2C1 | c1cn2ccoc2n1 | 108.1 | 27.458 | 0.9273 | 3 | 0 |
76,840 | 2.28824 | 1.80986 | 1.38958 | 4.1011 | 71.76 | -0.2334 | 0.0032 | 0.2367 | 996.3298 | 0.147242 | -439.074013 | -439.06567 | -439.064726 | -439.106898 | 31.735 | CC1C(O)C2CC(=O)N12 | CC1C(O)C2CC(=O)N12 | true | CC1CC2C(C)C(C)C12 | O=C1CC2CCN12 | 127.143 | 30.7198 | -0.6497 | 2 | 1 |
45,572 | 3.7306 | 1.35944 | 1.12927 | 5.4558 | 67.24 | -0.2881 | 0.0479 | 0.336 | 1,072.8785 | 0.139057 | -459.038613 | -459.031586 | -459.030642 | -459.070966 | 26.881 | O=C1OC2CCCC2O1 | O=C1OC2CCCC2O1 | true | CC1CC2CCCC2C1 | O=C1OC2CCCC2O1 | 128.127 | 28.993 | 1.0743 | 3 | 0 |
3,070 | 9.37758 | 1.06516 | 1.02483 | 0.9425 | 68.81 | -0.2419 | 0.0937 | 0.3356 | 1,199.4664 | 0.170301 | -310.899612 | -310.891252 | -310.890308 | -310.932864 | 29.632 | CCCOC1CC1 | CCCOC1CC1 | true | CCCCC1CC1 | C1CC1 | 100.161 | 29.265 | 1.5754 | 1 | 0 |
51,784 | 2.49569 | 1.33299 | 0.93898 | 4.2694 | 62.73 | -0.263 | -0.0493 | 0.2137 | 1,185.3921 | 0.109474 | -494.894147 | -494.885274 | -494.88433 | -494.929685 | 29.525 | O=COC1COC1C=O | O=COC1COC1C=O | true | CCCC1CCC1CC | C1COC1 | 130.099 | 26.741 | -0.8743 | 4 | 0 |
47,640 | 2.40506 | 1.6977 | 1.13304 | 2.9898 | 82.55 | -0.2149 | -0.0679 | 0.147 | 1,080.1319 | 0.150267 | -401.956304 | -401.948512 | -401.947568 | -401.988613 | 30.272 | O=C1CNCC=CC=C1 | O=C1C=CC=CCNC1 | false | CC1CCCCCCC1 | O=C1C=CC=CCNC1 | 123.155 | 36.1567 | 0.2711 | 2 | 1 |
91,986 | 2.39867 | 1.71158 | 1.11672 | 5.3288 | 72.74 | -0.2356 | 0.023 | 0.2586 | 1,077.708 | 0.136235 | -417.989482 | -417.981426 | -417.980482 | -418.022217 | 29.932 | CN1CC2OC2C1C#N | CN1CC2OC2C1C#N | true | CCC1C(C)CC2CC21 | C1NCC2OC12 | 124.143 | 30.692 | -0.40862 | 3 | 0 |
93,962 | 3.48818 | 0.96623 | 0.86969 | 3.0144 | 78.49 | -0.2595 | 0.0702 | 0.3297 | 1,393.302 | 0.183047 | -424.214867 | -424.205881 | -424.204936 | -424.250115 | 33.451 | OC1CCC(C1)C1CO1 | OC1CCC(C2CO2)C1 | false | CC1CCC(C2CC2)C1 | C1CCC(C2CO2)C1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
128,733 | 2.42352 | 1.56615 | 0.95714 | 4.1214 | 63.88 | -0.2944 | -0.0855 | 0.2089 | 1,120.3904 | 0.077255 | -468.758382 | -468.750731 | -468.749787 | -468.791136 | 26.562 | COC1=NON=C1C#N | COc1nonc1C#N | false | CCC1CCCC1CC | c1cnon1 | 125.087 | 25.565 | -0.05012 | 5 | 0 |
47,518 | 2.69517 | 1.80468 | 1.33393 | 2.186 | 72.77 | -0.2604 | 0.0143 | 0.2747 | 978.7729 | 0.150691 | -439.077146 | -439.070077 | -439.069132 | -439.10855 | 28.493 | N=C1OCOC2CC1C2 | N=C1OCOC2CC1C2 | true | CC1CCCC2CC1C2 | N=C1OCOC2CC1C2 | 127.143 | 31.2757 | 0.74657 | 3 | 1 |
47,604 | 2.34131 | 1.78646 | 1.11874 | 3.7951 | 78.86 | -0.2303 | 0.0337 | 0.264 | 1,107.158 | 0.174562 | -403.189115 | -403.181312 | -403.180368 | -403.221677 | 30.643 | O=C1NCCC2CCC12 | O=C1NCCC2CCC12 | true | CC1CCCC2CCC12 | O=C1NCCC2CCC12 | 125.171 | 33.8407 | 0.5325 | 1 | 1 |
44,661 | 3.02424 | 1.96563 | 1.75768 | 4.0854 | 69.11 | -0.241 | -0.0289 | 0.2121 | 824.351 | 0.115807 | -416.792611 | -416.786608 | -416.785664 | -416.822874 | 24.826 | N=C1OC2C=CC3C2N13 | N=C1OC2C=CC3C2N13 | true | CC1CC2CCC3C1C23 | N=C1OC2C=CC3C2N13 | 122.127 | 31.1547 | -0.05743 | 2 | 1 |
94,135 | 1.93755 | 1.56333 | 1.22611 | 1.02 | 80.41 | -0.2569 | 0.0191 | 0.2759 | 1,123.2878 | 0.132267 | -384.598615 | -384.589198 | -384.588254 | -384.632755 | 34.864 | CC1OCC1(C#C)C#C | C#CC1(C#C)COC1C | false | CCC1(CC)CCC1C | C1COC1 | 120.151 | 35.513 | 0.6579 | 1 | 0 |
107,834 | 3.28002 | 1.41846 | 1.24321 | 2.1281 | 77.51 | -0.2334 | 0.0697 | 0.3031 | 1,068.32 | 0.172848 | -403.106977 | -403.099221 | -403.098277 | -403.139063 | 31.003 | OCC12CC3C1N3CC2 | OCC12CCN3C(C1)C32 | false | CCC12CCC3C(C1)C32 | C1CN2C3CC1C32 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
115,400 | 2.54959 | 1.20532 | 0.89255 | 1.6647 | 78.23 | -0.2519 | 0.0269 | 0.2788 | 1,362.7272 | 0.169802 | -440.30477 | -440.295014 | -440.29407 | -440.340565 | 34.152 | CCC1OCC(O1)=NC | CCC1OCC(=NC)O1 | false | CCC1CCC(CC)C1 | N=C1COCO1 | 129.159 | 34.475 | 0.7976 | 3 | 0 |
55,265 | 3.28541 | 1.10718 | 0.94101 | 3.4177 | 75.05 | -0.2235 | 0.0115 | 0.2351 | 1,282.6347 | 0.14716 | -439.13193 | -439.122824 | -439.12188 | -439.166304 | 33.187 | CC1=CC(OC1)C(N)=O | CC1=CC(C(N)=O)OC1 | false | CC1CCC(C(C)C)C1 | C1=CCOC1 | 127.143 | 32.6914 | -0.1832 | 2 | 1 |
83,208 | 2.59299 | 1.50966 | 1.25649 | 1.725 | 80.52 | -0.2519 | 0.0368 | 0.2887 | 1,081.621 | 0.159055 | -385.844289 | -385.835839 | -385.834895 | -385.877083 | 32.688 | CC1C2COC(C#C)C12 | C#CC1OCC2C(C)C12 | false | CCC1CCC2C(C)C12 | C1OCC2CC12 | 122.167 | 34.717 | 0.9005 | 1 | 0 |
124,074 | 5.03671 | 0.97202 | 0.92478 | 1.9263 | 66.48 | -0.262 | -0.0471 | 0.2149 | 1,230.8377 | 0.113038 | -453.892041 | -453.884585 | -453.88364 | -453.926025 | 26.314 | C1OCC1C1=CON=N1 | c1onnc1C1COC1 | false | C1CCC(C2CCC2)C1 | c1onnc1C1COC1 | 126.115 | 27.858 | 0.1834 | 4 | 0 |
42,805 | 2.78465 | 1.50044 | 1.23438 | 1.8474 | 74.59 | -0.2439 | -0.008 | 0.236 | 1,032.1977 | 0.125201 | -400.697593 | -400.690125 | -400.689181 | -400.729638 | 29.167 | O=C1C2CC(C#C)C1N2 | C#CC1CC2NC1C2=O | false | CCC1CC2CC1C2C | O=C1C2CCC1N2 | 121.139 | 32.6587 | -0.451 | 2 | 1 |
121,360 | 2.67169 | 1.07005 | 0.85243 | 2.1842 | 82.87 | -0.241 | 0.0818 | 0.3228 | 1,464.5612 | 0.20498 | -425.433082 | -425.423008 | -425.422064 | -425.469477 | 36.402 | CCOC1CCOC1C | CCOC1CCOC1C | true | CCCC1CCCC1C | C1CCOC1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
23,400 | 2.87776 | 1.43673 | 1.39618 | 1.0639 | 79.21 | -0.2374 | 0.0121 | 0.2495 | 1,025.284 | 0.149859 | -401.910753 | -401.903405 | -401.902461 | -401.94232 | 29.769 | ON=C1C2CCC1C=C2 | ON=C1C2C=CC1CC2 | false | CCC1C2CCC1CC2 | N=C1C2C=CC1CC2 | 123.155 | 34.5755 | 1.4126 | 2 | 1 |
53,418 | 4.6632 | 0.8249 | 0.72334 | 1.006 | 87.07 | -0.239 | 0.021 | 0.26 | 1,588.7365 | 0.158704 | -385.869698 | -385.860478 | -385.859534 | -385.905495 | 33.101 | CC#CC1CC=CCO1 | CC#CC1CC=CCO1 | true | CCCC1CCCCC1 | C1=CCOCC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
14,452 | 3.12815 | 2.34013 | 1.93213 | 0.2163 | 78.48 | -0.2748 | 0.0914 | 0.3662 | 821.3929 | 0.179413 | -311.84728 | -311.840487 | -311.839543 | -311.877724 | 27.996 | CC12CC3C1CCC23 | CC12CC3C1CCC32 | false | CC12CC3C1CCC32 | C1CC2C3CC2C13 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
4,434 | 3.49496 | 1.88602 | 1.23933 | 5.6601 | 61.02 | -0.1962 | 0.0411 | 0.2373 | 922.112 | 0.107639 | -415.916309 | -415.908557 | -415.907613 | -415.948135 | 28.233 | CC1=C(N)NC(=O)O1 | Cc1oc(=O)[nH]c1N | false | CC1CC(C)C(C)C1 | O=c1[nH]cco1 | 114.104 | 28.4781 | -0.14148 | 3 | 2 |
79,018 | 3.64207 | 1.71966 | 1.5551 | 1.6986 | 76.27 | -0.2466 | 0.0867 | 0.3333 | 907.3159 | 0.163459 | -385.878789 | -385.872598 | -385.871654 | -385.908903 | 27.364 | OC1C2C3C4CC2C1C34 | OC1C2C3CC4C2C4C13 | false | CC1C2C3CC4C2C4C13 | C1C2C3CC4C2C4C13 | 122.167 | 31.5638 | 0.489 | 1 | 1 |
56,451 | 2.63195 | 1.23889 | 0.92745 | 2.5667 | 67.29 | -0.2828 | -0.0671 | 0.2157 | 1,215.7398 | 0.111721 | -453.934155 | -453.925413 | -453.924469 | -453.968526 | 30.787 | OC(C#N)C(=O)C1CN1 | N#CC(O)C(=O)C1CN1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 126.115 | 28.4175 | -1.58822 | 4 | 2 |
72,338 | 2.37908 | 2.16825 | 1.6042 | 1.9644 | 73.73 | -0.2448 | 0.0225 | 0.2673 | 910.2689 | 0.149161 | -401.937548 | -401.930421 | -401.929477 | -401.968644 | 28.974 | CC12OC=NC1C1CC21 | CC12OC=NC1C1CC12 | false | CC12CCCC1C1CC12 | C1=NC2C3CC3C2O1 | 123.155 | 33.367 | 0.8219 | 2 | 0 |
99,247 | 5.09657 | 0.61482 | 0.57326 | 2.81 | 70.15 | -0.2457 | -0.0091 | 0.2366 | 1,869.6629 | 0.144275 | -476.265897 | -476.255181 | -476.254236 | -476.303723 | 36.404 | NC(=O)CCC(=O)CO | NC(=O)CCC(=O)CO | true | CCC(C)CCC(C)C | 131.131 | 30.5212 | -1.1867 | 3 | 2 | |
11,882 | 4.34211 | 1.53024 | 1.31197 | 2.785 | 71.6 | -0.2346 | -0.0134 | 0.2212 | 967.0275 | 0.15431 | -347.828952 | -347.821664 | -347.82072 | -347.860613 | 28.483 | O=C1CCC2(CC2)C1 | O=C1CCC2(CC2)C1 | true | CC1CCC2(CC2)C1 | O=C1CCC2(CC2)C1 | 110.156 | 30.525 | 1.5196 | 1 | 0 |
120,014 | 2.32627 | 1.20768 | 0.87693 | 2.7965 | 77.23 | -0.2293 | 0.0274 | 0.2566 | 1,380.7805 | 0.169153 | -440.304339 | -440.294315 | -440.293371 | -440.340041 | 35.507 | CCOC1C(C)NC1=O | CCOC1C(=O)NC1C | false | CCCC1C(C)CC1C | O=C1CCN1 | 129.159 | 33.0187 | -0.0902 | 2 | 1 |
112,854 | 2.86013 | 1.15117 | 0.92858 | 1.3706 | 77.76 | -0.252 | 0.0751 | 0.3271 | 1,301.6653 | 0.183397 | -424.216272 | -424.207338 | -424.206394 | -424.249846 | 34.494 | OCC1CC(O)C2CC12 | OCC1CC(O)C2CC12 | true | CCC1CC(C)C2CC12 | C1CC2CC2C1 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
6,176 | 3.2854 | 1.35954 | 1.1966 | 1.4854 | 71.62 | -0.2453 | 0.075 | 0.3204 | 1,106.8779 | 0.173999 | -386.127432 | -386.117778 | -386.116834 | -386.161257 | 35.998 | CC(O)C1CC1(C)O | CC(O)C1CC1(C)O | true | CC(C)C1CC1(C)C | C1CC1 | 116.16 | 30.4116 | 0.1381 | 2 | 2 |
110,418 | 4.54248 | 1.04764 | 0.96097 | 1.5825 | 86.14 | -0.2346 | 0.0873 | 0.3218 | 1,339.2567 | 0.194491 | -367.169429 | -367.160677 | -367.159733 | -367.202551 | 34.013 | CCC1C2N3C1CC23C | CCC1C2CC3(C)C1N23 | false | CCC1C2CC3(C)C1C23 | C1C2CC3C1N23 | 123.199 | 36.218 | 1.2414 | 1 | 0 |
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