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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
26,886 | 3.07032 | 1.42563 | 0.9795 | 3.441 | 74.28 | -0.2148 | -0.0459 | 0.1689 | 1,137.4085 | 0.112053 | -457.840014 | -457.831798 | -457.830854 | -457.87395 | 30.079 | CC1=C(O)OC(=O)C=C1 | Cc1ccc(=O)oc1O | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 126.111 | 31.3798 | 0.65382 | 3 | 1 |
17,532 | 5.26257 | 1.43076 | 1.30248 | 2.4596 | 69.09 | -0.2343 | 0.0758 | 0.3101 | 978.1393 | 0.141643 | -363.792201 | -363.784931 | -363.783987 | -363.82347 | 27.954 | CC1C2N1CC21CO1 | CC1C2N1CC21CO1 | true | CC1C2CC3(CC3)C12 | C1C2N1CC21CO1 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
23,792 | 4.15359 | 1.87912 | 1.29379 | 3.8983 | 58.5 | -0.234 | -0.0667 | 0.1673 | 823.7703 | 0.07245 | -434.831863 | -434.825488 | -434.824544 | -434.862822 | 23.329 | FC1=CC(=N)N=NN1 | N=c1cc(F)[nH]nn1 | false | CC1CCCC(C)C1 | N=c1cc[nH]nn1 | 114.083 | 22.1954 | -0.57673 | 3 | 2 |
41,972 | 2.38209 | 2.02321 | 1.57943 | 1.3203 | 79.58 | -0.2386 | 0.0715 | 0.31 | 959.1567 | 0.187529 | -387.093679 | -387.086831 | -387.085887 | -387.12456 | 29.122 | C1CC2OCCC3C1C23 | C1CC2C3CCC(O1)C23 | false | C1CC2CCC3C(C1)C23 | C1CC2C3CCC(O1)C23 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
60,786 | 2.64844 | 1.1891 | 1.02606 | 2.2372 | 78.18 | -0.2606 | -0.046 | 0.2147 | 1,232.6386 | 0.154484 | -423.000913 | -422.99056 | -422.989616 | -423.035822 | 38.179 | CC(C)(C#C)C(O)C=O | C#CC(C)(C)C(O)C=O | false | CCC(C)C(C)(C)CC | 126.155 | 34.6848 | 0.2056 | 2 | 1 | |
22,194 | 1.64389 | 1.16617 | 0.69375 | 3.4519 | 79.48 | -0.2637 | -0.0042 | 0.2595 | 1,596.0334 | 0.156683 | -419.190551 | -419.18018 | -419.179236 | -419.227085 | 36.406 | CCCC(CC#N)=NO | CCCC(CC#N)=NO | true | CCCC(CC)CCC | 126.159 | 34.3595 | 1.53038 | 3 | 1 | |
79,527 | 2.94031 | 1.70613 | 1.61886 | 1.5765 | 80.32 | -0.2342 | 0.0844 | 0.3186 | 965.7672 | 0.186277 | -387.098182 | -387.091284 | -387.09034 | -387.128986 | 29.53 | CC1C2C3CC2OC1C3 | CC1C2CC3CC(O2)C31 | false | CC1C2CC3CC(C2)C31 | C1C2CC3C1CC3O2 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
87,571 | 2.48751 | 1.43482 | 1.21908 | 1.2563 | 82.88 | -0.2236 | 0.0774 | 0.3009 | 1,154.3798 | 0.182503 | -383.201811 | -383.192916 | -383.191972 | -383.23506 | 34.419 | CC1NC11C2NC2C1C | CC1NC12C(C)C1NC12 | false | CC1CC12C(C)C1CC12 | C1NC12CC1NC12 | 124.187 | 35.2044 | -0.293 | 2 | 2 |
48,512 | 3.47437 | 1.65317 | 1.457 | 3.5806 | 68.3 | -0.2455 | -0.0384 | 0.2071 | 898.4495 | 0.112634 | -420.542217 | -420.535707 | -420.534763 | -420.573503 | 25.529 | O=CC12C3C4C3C1OC24 | O=CC12C3OC1C1C3C12 | false | CCC12C3CC1C1C3C12 | O1C2C3C1C1C2C31 | 122.123 | 27.628 | -0.1715 | 2 | 0 |
55,500 | 3.44039 | 0.98446 | 0.77272 | 2.6643 | 72.93 | -0.2501 | -0.0833 | 0.1669 | 1,444.7755 | 0.133738 | -455.210207 | -455.200266 | -455.199322 | -455.246073 | 34.249 | CC(=N)NC(=O)C(C)=O | CC(=N)NC(=O)C(C)=O | true | CC(C)CC(C)C(C)C | 128.131 | 32.2244 | -0.31123 | 3 | 2 | |
43,146 | 2.36924 | 2.08876 | 1.68577 | 1.9822 | 73.97 | -0.22 | -0.0197 | 0.2003 | 896.5698 | 0.150891 | -401.943667 | -401.936983 | -401.936039 | -401.974476 | 27.611 | O=C1C2CCC1N1CC21 | O=C1C2CCC1N1CC21 | true | CC1C2CCC1C1CC21 | O=C1C2CCC1N1CC21 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
54,142 | 2.34779 | 1.39774 | 1.11246 | 2.1217 | 80.51 | -0.2346 | -0.0143 | 0.2203 | 1,211.5681 | 0.178294 | -424.243104 | -424.232589 | -424.231645 | -424.277926 | 39.279 | CC(=O)C1(O)CC1(C)C | CC(=O)C1(O)CC1(C)C | true | CC(C)C1(C)CC1(C)C | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
94,334 | 2.6274 | 1.25709 | 1.08984 | 3.6848 | 76.77 | -0.2585 | 0.0205 | 0.279 | 1,176.2781 | 0.146899 | -401.932796 | -401.924064 | -401.92312 | -401.966642 | 32.057 | CC1OCC11CC1C#N | CC1OCC12CC2C#N | false | CCC1CC12CCC2C | C1CC12COC2 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
129,269 | 5.95884 | 0.99733 | 0.85434 | 3.7031 | 60.96 | -0.2535 | -0.0419 | 0.2116 | 1,226.3585 | 0.077179 | -505.943316 | -505.935792 | -505.934848 | -505.976194 | 26.555 | N=C1ON=C(NC=O)O1 | N=c1onc(NC=O)o1 | false | CCCC1CCC(C)C1 | N=c1ocno1 | 129.075 | 24.3104 | -0.68463 | 5 | 2 |
20,933 | 7.4995 | 1.09125 | 0.96564 | 5.829 | 67.87 | -0.2132 | 0.0164 | 0.2296 | 1,177.4428 | 0.132202 | -376.094539 | -376.08677 | -376.085826 | -376.127176 | 27.928 | CCNC1=CN=NN1 | CCNc1cnn[nH]1 | false | CCCC1CCCC1 | c1c[nH]nn1 | 112.136 | 30.5464 | 0.2365 | 3 | 2 |
84,267 | 3.17832 | 1.45927 | 1.10153 | 2.9004 | 75.31 | -0.249 | -0.0253 | 0.2237 | 1,086.3704 | 0.136156 | -421.819447 | -421.811724 | -421.81078 | -421.851723 | 29.869 | OC1C=C2CCC2C1=O | O=C1C(O)C=C2CCC12 | false | CC1CC2CCC2C1C | O=C1CC=C2CCC12 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
87,176 | 2.44383 | 1.29586 | 1.11423 | 2.5923 | 72.36 | -0.2413 | 0.0079 | 0.2492 | 1,202.9837 | 0.1551 | -460.180274 | -460.170007 | -460.169063 | -460.215866 | 36.678 | CC(=O)OC1(C)CC1O | CC(=O)OC1(C)CC1O | true | CC(C)CC1(C)CC1C | C1CC1 | 130.143 | 30.7948 | 0.0728 | 3 | 1 |
82,248 | 2.41197 | 2.09935 | 1.48039 | 1.5736 | 69.32 | -0.2338 | 0.049 | 0.2828 | 922.4263 | 0.150288 | -439.032235 | -439.025276 | -439.024332 | -439.063464 | 28.352 | OC1C2CN2C2COC12 | OC1C2OCC2N2CC12 | false | CC1C2CCC2C2CC12 | C1C2OCC2N2CC12 | 127.143 | 30.0288 | -1.1875 | 3 | 1 |
58,279 | 3.14677 | 0.8308 | 0.76504 | 3.5977 | 79.05 | -0.2351 | 0.0361 | 0.2712 | 1,588.559 | 0.192329 | -441.530787 | -441.519919 | -441.518974 | -441.567136 | 39.912 | CC(C)C(O)CC(N)=O | CC(C)C(O)CC(N)=O | true | CC(C)CC(C)C(C)C | 131.175 | 34.6562 | -0.1213 | 2 | 2 | |
110,981 | 2.41867 | 1.28492 | 1.14494 | 1.6243 | 79.61 | -0.2486 | 0.0858 | 0.3345 | 1,225.3938 | 0.181136 | -424.16789 | -424.158461 | -424.157517 | -424.201881 | 35.596 | COC1C2CC1(O)C2C | COC1C2CC1(O)C2C | true | CCC1C2CC1(C)C2C | C1C2CC1C2 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
51,030 | 2.0242 | 1.46422 | 1.02577 | 3.1863 | 72.95 | -0.2526 | -0.0414 | 0.2112 | 1,181.8252 | 0.135445 | -417.998531 | -417.989557 | -417.988613 | -418.034015 | 31.493 | O=CCC1(CNC1)C#N | N#CC1(CC=O)CNC1 | false | CCCC1(CC)CCC1 | C1CNC1 | 124.143 | 31.5967 | -0.31142 | 3 | 1 |
8,986 | 6.5969 | 0.99244 | 0.91594 | 2.4288 | 62.49 | -0.2551 | -0.0561 | 0.199 | 1,172.3447 | 0.094074 | -394.794891 | -394.786394 | -394.78545 | -394.829016 | 28.361 | N=C(NCC=O)C#N | N#CC(=N)NCC=O | false | CCCCC(C)CC | 111.104 | 27.4064 | -0.72425 | 3 | 2 | |
7,901 | 3.50105 | 2.02782 | 1.38154 | 4.8886 | 52.07 | -0.2852 | -0.0748 | 0.2104 | 838.1683 | 0.083397 | -455.685508 | -455.678706 | -455.677762 | -455.716876 | 24.234 | CC1OC(=O)C(=O)O1 | CC1OC(=O)C(=O)O1 | true | CC1CC(C)C(C)C1 | O=C1OCOC1=O | 116.072 | 21.646 | -0.5676 | 4 | 0 |
65,596 | 3.54912 | 1.24526 | 1.22364 | 2.676 | 68.02 | -0.2735 | 0.0167 | 0.2902 | 1,049.5534 | 0.124107 | -437.883974 | -437.876102 | -437.875158 | -437.916256 | 30.091 | OC1(CC2OC2C1)C#N | N#CC1(O)CC2OC2C1 | false | CCC1(C)CC2CC2C1 | C1CC2OC2C1 | 125.127 | 28.4578 | -0.19772 | 3 | 1 |
118,313 | 2.5597 | 0.79061 | 0.64809 | 1.8787 | 86.87 | -0.2222 | -0.0276 | 0.1947 | 1,803.2217 | 0.167333 | -403.122207 | -403.11092 | -403.109976 | -403.161109 | 37.802 | CCNC(C=O)C#CC | CC#CC(C=O)NCC | false | CCCC(CC)CCC | 125.171 | 36.9787 | 0.1867 | 2 | 1 | |
50,226 | 5.13016 | 1.17774 | 1.07498 | 2.0839 | 70.34 | -0.2444 | 0.025 | 0.2694 | 1,086.2429 | 0.125561 | -437.839874 | -437.833054 | -437.83211 | -437.871838 | 26.408 | O=CN1CC2C3OC2C13 | O=CN1CC2C3OC2C31 | false | CCC1CC2C3CC2C13 | C1NC2C3OC2C13 | 125.127 | 28.709 | -0.7758 | 2 | 0 |
96,020 | 2.68263 | 1.42562 | 1.08502 | 2.207 | 70 | -0.2516 | 0.0743 | 0.3259 | 1,134.7929 | 0.160304 | -460.131662 | -460.123401 | -460.122456 | -460.165059 | 31.242 | OC1COCC1C1CO1 | OC1COCC1C1CO1 | true | CC1CCCC1C1CC1 | C1CC(C2CO2)CO1 | 130.143 | 30.0558 | -0.6075 | 3 | 1 |
20,790 | 3.10329 | 1.80993 | 1.25003 | 4.6457 | 70.49 | -0.2375 | 0.0059 | 0.2434 | 994.0792 | 0.142841 | -360.060772 | -360.052448 | -360.051504 | -360.094791 | 29.14 | CCC1=C(C)N=NN1 | CCc1[nH]nnc1C | false | CCC1CCCC1C | c1c[nH]nn1 | 111.148 | 30.4977 | 0.67552 | 2 | 1 |
62,418 | 2.46294 | 1.56098 | 1.34023 | 2.1445 | 72.38 | -0.2333 | -0.027 | 0.2063 | 1,007.299 | 0.110019 | -420.569962 | -420.561539 | -420.560595 | -420.602808 | 31.654 | OC1(C#C)C2CC2C1=O | C#CC1(O)C(=O)C2CC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2CC12 | 122.123 | 30.3868 | -0.4305 | 2 | 1 |
125,522 | 4.87901 | 0.83362 | 0.75385 | 2.9362 | 71.43 | -0.2755 | -0.0183 | 0.2572 | 1,498.1378 | 0.135909 | -451.314982 | -451.305679 | -451.304735 | -451.351145 | 31.273 | CC1=NN(CCO)N=N1 | Cc1nnn(CCO)n1 | false | CCCC1CCC(C)C1 | c1nn[nH]n1 | 128.135 | 29.6398 | -1.02618 | 5 | 1 |
100,997 | 2.56554 | 1.02452 | 0.95238 | 1.9833 | 87.93 | -0.2419 | 0.0679 | 0.3098 | 1,439.9416 | 0.227207 | -389.479969 | -389.469203 | -389.468259 | -389.515948 | 39.727 | CCC(C)C1(C)COC1 | CCC(C)C1(C)COC1 | true | CCC(C)C1(C)CCC1 | C1COC1 | 128.215 | 38.381 | 2.069 | 1 | 0 |
50,002 | 3.75116 | 1.06925 | 1.00889 | 1.6463 | 71.04 | -0.2504 | -0.0452 | 0.2053 | 1,192.9274 | 0.122852 | -437.814561 | -437.806857 | -437.805913 | -437.847206 | 28.896 | O=CC1OC11CN2CC12 | O=CC1OC12CN1CC12 | false | CCC1CC12CC1CC12 | C1C2N1CC21CO1 | 125.127 | 29.029 | -0.9793 | 3 | 0 |
86,539 | 3.11601 | 1.00933 | 0.95266 | 1.4425 | 88.81 | -0.2391 | 0.0774 | 0.3165 | 1,436.6879 | 0.226432 | -389.495332 | -389.484621 | -389.483677 | -389.53063 | 40.615 | CC1CC(O1)C(C)(C)C | CC1CC(C(C)(C)C)O1 | false | CC1CC(C(C)(C)C)C1 | C1COC1 | 128.215 | 38.407 | 2.2099 | 1 | 0 |
30,193 | 4.56501 | 1.11886 | 0.94619 | 3.5911 | 84.34 | -0.2054 | 0.0435 | 0.2488 | 1,285.7144 | 0.160206 | -382.090703 | -382.082176 | -382.081232 | -382.124167 | 31.73 | CC1CC2=NC(C)=CN12 | Cc1cn2c(n1)CC2C | false | CC1CC2CC(C)C2C1 | c1cn2c(n1)CC2 | 122.171 | 35.379 | 1.30862 | 2 | 0 |
71,505 | 3.08068 | 1.5862 | 1.41998 | 1.6354 | 73.75 | -0.2433 | 0.0127 | 0.256 | 970.5511 | 0.137725 | -417.960182 | -417.953105 | -417.952161 | -417.99148 | 28.398 | CC12NC3C1OC(=N)C23 | CC12NC3C1OC(=N)C32 | false | CC1CC2C3CC2(C)C13 | N=C1OC2C3NC2C13 | 124.143 | 31.4184 | -0.27723 | 3 | 2 |
86,130 | 2.32928 | 1.59908 | 1.01481 | 3.0809 | 69.75 | -0.2317 | -0.0992 | 0.1325 | 1,162.4689 | 0.133236 | -458.995015 | -458.985927 | -458.984983 | -459.029182 | 32.568 | CC1OC(C)C(=O)C1=O | CC1OC(C)C(=O)C1=O | true | CC1CC(C)C(C)C1C | O=C1COCC1=O | 128.127 | 30.023 | -0.0682 | 3 | 0 |
34,473 | 1.93484 | 1.72105 | 0.93026 | 4.3958 | 88.42 | -0.2453 | -0.065 | 0.1803 | 1,210.1207 | 0.124636 | -363.6226 | -363.614233 | -363.613288 | -363.6558 | 30.892 | C#CC1=C(CCC1)C#N | C#CC1=C(C#N)CCC1 | false | CCC1CCCC1CC | C1=CCCC1 | 117.151 | 35.323 | 1.62368 | 1 | 0 |
100,892 | 2.34244 | 1.05539 | 0.76559 | 2.1258 | 79.97 | -0.2475 | 0.0278 | 0.2753 | 1,506.3854 | 0.180752 | -420.405849 | -420.394769 | -420.393825 | -420.442443 | 38.825 | CNC(C#N)C(C)CO | CNC(C#N)C(C)CO | true | CCC(C)C(CC)CC | 128.175 | 34.7105 | -0.27362 | 3 | 2 | |
78,099 | 2.69419 | 1.14731 | 0.94168 | 3.8378 | 76.99 | -0.2432 | -0.0199 | 0.2233 | 1,285.5088 | 0.157139 | -423.002366 | -422.993173 | -422.992229 | -423.036447 | 34.127 | CC1C2C(CC12O)C=O | CC1C2C(C=O)CC12O | false | CCC1CC2(C)C(C)C12 | C1CC2CC12 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
105,367 | 2.99348 | 0.98331 | 0.82268 | 2.4087 | 78.13 | -0.2619 | 0.0805 | 0.3424 | 1,451.4499 | 0.180725 | -424.185242 | -424.175652 | -424.174708 | -424.220495 | 35.103 | CCC1(CC2CO2)CO1 | CCC1(CC2CO2)CO1 | true | CCC1(CC2CC2)CC1 | C1OC1CC1CO1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
117,462 | 5.46924 | 0.63725 | 0.6106 | 3.5163 | 76.25 | -0.2678 | 0.0111 | 0.2789 | 1,853.538 | 0.157477 | -456.34809 | -456.33782 | -456.336876 | -456.385188 | 35.005 | CCOC(=N)COC=N | CCOC(=N)COC=N | true | CCCCC(C)CCC | 130.147 | 34.0884 | 0.62384 | 4 | 2 | |
112,589 | 3.40923 | 0.92448 | 0.85829 | 2.3971 | 81.44 | -0.2253 | 0.026 | 0.2513 | 1,435.951 | 0.170648 | -399.311456 | -399.301788 | -399.300843 | -399.346092 | 35.477 | CCN1CC(N)(C1)C#N | CCN1CC(N)(C#N)C1 | false | CCC1CC(C)(CC)C1 | C1CNC1 | 125.175 | 34.6454 | -0.45702 | 3 | 1 |
19,341 | 4.06096 | 1.8324 | 1.51561 | 3.2701 | 70.42 | -0.2236 | -0.0157 | 0.2079 | 852.0211 | 0.130462 | -346.547035 | -346.54035 | -346.539406 | -346.577742 | 26.403 | O=CC12CC1C1CC21 | O=CC12CC1C1CC12 | false | CCC12CC1C1CC12 | C1C2C1C1CC21 | 108.14 | 28.201 | 0.8413 | 1 | 0 |
20,304 | 4.1415 | 1.79512 | 1.65042 | 1.1861 | 67.15 | -0.2264 | 0.0853 | 0.3117 | 842.392 | 0.143271 | -363.778876 | -363.771986 | -363.771041 | -363.810132 | 26.327 | C1OC1C1C2CCN12 | C1OC1C1C2CCN21 | false | C1CC1C1C2CCC21 | C1OC1C1C2CCN21 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
43,042 | 2.53812 | 2.27626 | 1.66065 | 2.9239 | 75.45 | -0.2183 | -0.0179 | 0.2004 | 858.3456 | 0.139291 | -384.695008 | -384.688908 | -384.687964 | -384.725172 | 26.093 | O=C1C2CC3C2C=CC13 | O=C1C2C=CC3C1CC23 | false | CC1C2CC3C1CCC23 | O=C1C2C=CC3C1CC23 | 120.151 | 32.724 | 1.0074 | 1 | 0 |
5,447 | 3.76974 | 1.90923 | 1.26736 | 1.7098 | 69.51 | -0.1882 | 0.0287 | 0.2169 | 885.64 | 0.095714 | -361.469525 | -361.462279 | -361.461335 | -361.500638 | 27.782 | OC1=C(C=CN1)C#C | C#Cc1cc[nH]c1O | false | CCC1CCCC1C | c1cc[nH]c1 | 107.112 | 30.3925 | 0.7016 | 1 | 2 |
121,821 | 3.06879 | 0.71442 | 0.67415 | 2.9608 | 83.23 | -0.2484 | -0.0228 | 0.2256 | 1,804.7612 | 0.201192 | -425.446034 | -425.434345 | -425.4334 | -425.483838 | 41.108 | CCCCC(C)(O)C=O | CCCCC(C)(O)C=O | true | CCCCC(C)(C)CC | 130.187 | 36.2128 | 1.1265 | 2 | 1 | |
73,869 | 2.26232 | 1.64314 | 1.05916 | 2.3195 | 81.9 | -0.2259 | 0.0075 | 0.2334 | 1,179.9702 | 0.171139 | -403.156706 | -403.147591 | -403.146647 | -403.190437 | 33.815 | CC1=C(C)CN=COC1 | CC1=C(C)COC=NC1 | false | CC1CCCCCC1C | C1=CCOC=NC1 | 125.171 | 37.685 | 1.3813 | 2 | 0 |
7,641 | 4.26932 | 1.10708 | 0.95635 | 1.3334 | 78.63 | -0.2525 | 0.0782 | 0.3307 | 1,285.7702 | 0.199032 | -350.202828 | -350.193472 | -350.192528 | -350.236651 | 35.175 | CC(C)C1CC(O)C1 | CC(C)C1CC(O)C1 | true | CC1CC(C(C)C)C1 | C1CCC1 | 114.188 | 33.5688 | 1.4133 | 1 | 1 |
59,865 | 2.99414 | 0.82494 | 0.76113 | 3.2641 | 87.82 | -0.2375 | 0.0394 | 0.2769 | 1,691.1058 | 0.214894 | -405.604624 | -405.592966 | -405.592022 | -405.643435 | 41.545 | CC(C)NC(=O)C(C)C | CC(C)NC(=O)C(C)C | true | CC(C)CC(C)C(C)C | 129.203 | 38.1167 | 1.167 | 1 | 1 | |
60,004 | 3.69857 | 0.66391 | 0.6509 | 4.142 | 90.32 | -0.3102 | 0.0353 | 0.3455 | 1,848.2595 | 0.215473 | -368.448932 | -368.43774 | -368.436796 | -368.485752 | 40.524 | CC(C)CC(C)CC#N | CC(C)CC(C)CC#N | true | CCCC(C)CC(C)C | 125.215 | 38.849 | 2.58228 | 1 | 0 | |
131,474 | 3.38503 | 1.65276 | 1.16789 | 1.1533 | 74.01 | -0.2261 | -0.0346 | 0.1915 | 990.4328 | 0.115604 | -416.821247 | -416.814433 | -416.813489 | -416.852486 | 26.645 | OC1C=CN2N=CC=C12 | OC1C=Cn2nccc21 | false | CC1CCC2CCCC12 | C1=Cn2nccc2C1 | 122.127 | 32.5168 | 0.4008 | 3 | 1 |
25,606 | 7.07755 | 0.72911 | 0.66378 | 1.862 | 68.42 | -0.2222 | -0.0372 | 0.1851 | 1,564.4093 | 0.111181 | -457.775294 | -457.767081 | -457.766136 | -457.809511 | 28.845 | O=CCOC1=COC=C1 | O=CCOc1ccoc1 | false | CCCCC1CCCC1 | c1ccoc1 | 126.111 | 30.267 | 0.8573 | 3 | 0 |
63,043 | 2.56674 | 1.97334 | 1.52884 | 1.2841 | 81.31 | -0.2524 | 0.0784 | 0.3308 | 964.0565 | 0.184186 | -387.056547 | -387.049037 | -387.048093 | -387.087713 | 31.996 | CC1(O)C2CC3C2CC13 | CC1(O)C2CC3C2CC31 | false | CC1(C)C2CC3C2CC31 | C1C2CC3C1CC23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
111,974 | 3.25123 | 1.08595 | 0.897 | 1.3639 | 87.76 | -0.2348 | 0.0267 | 0.2616 | 1,404.7029 | 0.20523 | -388.306541 | -388.296703 | -388.295759 | -388.341014 | 37.527 | CCC1C=CC(C)C1O | CCC1C=CC(C)C1O | true | CCC1CCC(C)C1C | C1=CCCC1 | 126.199 | 38.0918 | 1.5794 | 1 | 1 |
19,536 | 3.62841 | 1.8498 | 1.66589 | 2.3667 | 59.33 | -0.2481 | 0.0804 | 0.3285 | 826.0655 | 0.13165 | -420.837383 | -420.830389 | -420.829445 | -420.868905 | 26.254 | OCC1C2OCOC12 | OCC1C2OCOC12 | true | CCC1C2CCCC12 | C1OC2CC2O1 | 116.116 | 25.1888 | -0.65 | 3 | 1 |
72,548 | 2.58756 | 1.67149 | 1.65451 | 0.986 | 69.27 | -0.2521 | 0.0602 | 0.3123 | 941.9997 | 0.161529 | -460.172636 | -460.165049 | -460.164105 | -460.204755 | 30.267 | OC12CCC(OC1)OC2 | OC12CCC(OC1)OC2 | true | CC12CCC(CC1)CC2 | C1CC2OCC1CO2 | 130.143 | 29.8758 | -0.1158 | 3 | 1 |
113,005 | 2.09569 | 1.33832 | 1.12091 | 3.3158 | 78.92 | -0.2421 | -0.0307 | 0.2115 | 1,245.5954 | 0.180221 | -424.222845 | -424.212926 | -424.211982 | -424.25813 | 35.627 | CCC1OC(C=O)C1C | CCC1OC(C=O)C1C | true | CCC1CC(CC)C1C | C1COC1 | 128.171 | 34.18 | 0.9988 | 2 | 0 |
32,566 | 1.94552 | 1.8776 | 1.03883 | 3.706 | 78.07 | -0.1838 | 0.0468 | 0.2306 | 1,175.8162 | 0.159639 | -419.280511 | -419.271142 | -419.270198 | -419.314995 | 34.203 | CCN1C(=O)NC=C1C | CCn1c(C)c[nH]c1=O | false | CCC1C(C)CCC1C | O=c1[nH]cc[nH]1 | 126.159 | 35.4637 | 0.50472 | 2 | 1 |
54,818 | 2.77708 | 1.48697 | 1.38833 | 3.1226 | 75.67 | -0.2284 | 0.0163 | 0.2447 | 1,019.8169 | 0.149098 | -401.978676 | -401.970639 | -401.969695 | -402.011973 | 31.129 | NC(=O)C1C2CC=CC12 | NC(=O)C1C2C=CCC21 | false | CC(C)C1C2CCCC21 | C1=CC2CC2C1 | 123.155 | 33.4214 | 0.2938 | 1 | 1 |
22,882 | 2.77985 | 1.30463 | 0.99767 | 1.1929 | 79.47 | -0.2293 | -0.035 | 0.1943 | 1,202.9864 | 0.147014 | -439.058356 | -439.04937 | -439.048426 | -439.09207 | 33.694 | CC1C=CC(=NO)C1O | CC1C=CC(=NO)C1O | true | CCC1CCC(C)C1C | N=C1C=CCC1 | 127.143 | 33.5323 | 0.3834 | 3 | 2 |
31,627 | 3.50717 | 1.09408 | 0.88689 | 4.559 | 76.45 | -0.2054 | 0.0267 | 0.2322 | 1,340.3314 | 0.147303 | -439.152623 | -439.143459 | -439.142515 | -439.187069 | 32.613 | CCC1=CN(C)C(=O)O1 | CCc1cn(C)c(=O)o1 | false | CCC1CC(C)C(C)C1 | O=c1[nH]cco1 | 127.143 | 33.327 | 0.5407 | 3 | 0 |
111,754 | 2.32302 | 1.16673 | 0.93233 | 1.574 | 85.98 | -0.2452 | 0.0704 | 0.3156 | 1,390.3007 | 0.205615 | -388.262031 | -388.252288 | -388.251343 | -388.296849 | 36.761 | CCC1C2CCC12CO | CCC1C2CCC12CO | true | CCC1C2CCC12CC | C1CC2CC12 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
53,670 | 2.91376 | 0.83639 | 0.74516 | 2.8395 | 79.67 | -0.2342 | 0.0307 | 0.265 | 1,595.0259 | 0.155967 | -422.962376 | -422.951961 | -422.951016 | -423.000683 | 36.08 | CC#CCOC1CC1O | CC#CCOC1CC1O | true | CCCCCC1CC1C | C1CC1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
124,035 | 3.7946 | 1.62844 | 1.15826 | 2.4227 | 74.32 | -0.1964 | -0.0082 | 0.1882 | 988.2335 | 0.11663 | -416.829493 | -416.822896 | -416.821952 | -416.86047 | 25.948 | C1OC2=C(C=NN2)C=C1 | C1=Cc2cn[nH]c2OC1 | false | C1CCC2CCCC2C1 | C1=Cc2cn[nH]c2OC1 | 122.127 | 33.1167 | 0.8153 | 2 | 1 |
112,785 | 2.41232 | 1.20852 | 0.91575 | 2.3518 | 77.27 | -0.2535 | 0.0376 | 0.2911 | 1,295.3374 | 0.157297 | -422.972104 | -422.962464 | -422.96152 | -423.006655 | 35.854 | OCC1CC(O)C1C#C | C#CC1C(O)CC1CO | false | CCC1CC(C)C1CC | C1CCC1 | 126.155 | 33.5226 | -0.3911 | 2 | 2 |
24,596 | 5.05083 | 1.13382 | 0.95493 | 2.1315 | 76.35 | -0.1957 | 0.0308 | 0.2265 | 1,209.6698 | 0.138474 | -418.019168 | -418.011626 | -418.010682 | -418.051936 | 27.788 | C1CN(C1)C1=NC=CO1 | c1coc(N2CCC2)n1 | false | C1CCC(C2CCC2)C1 | c1coc(N2CCC2)n1 | 124.143 | 33.333 | 0.8847 | 3 | 0 |
98,270 | 2.60513 | 1.01363 | 0.90812 | 3.9897 | 79.69 | -0.2536 | 0.0222 | 0.2758 | 1,441.1851 | 0.192003 | -441.528774 | -441.517622 | -441.516678 | -441.565586 | 39.631 | CNC(=O)C(O)C(C)C | CNC(=O)C(O)C(C)C | true | CCC(C)C(C)C(C)C | 131.175 | 34.9115 | -0.2507 | 2 | 2 | |
6,028 | 2.43207 | 1.75664 | 1.46262 | 2.8121 | 70.85 | -0.2498 | -0.0249 | 0.2249 | 1,001.2866 | 0.172595 | -386.157331 | -386.147143 | -386.146198 | -386.191962 | 36.744 | CC(C)C(C)(O)C=O | CC(C)C(C)(O)C=O | true | CCC(C)(C)C(C)C | 116.16 | 31.5258 | 0.5923 | 2 | 1 | |
62,330 | 4.27044 | 1.31495 | 1.17115 | 3.2492 | 70.66 | -0.2396 | 0.0205 | 0.2602 | 1,027.9022 | 0.110209 | -420.493594 | -420.486181 | -420.485237 | -420.525056 | 30.028 | OC1(C#C)C2C3OC3C12 | C#CC1(O)C2C3OC3C21 | false | CCC1(C)C2C3CC3C21 | C1C2C1C1OC21 | 122.123 | 29.4238 | -0.6223 | 2 | 1 |
40,445 | 3.88238 | 1.22685 | 1.09693 | 1.2319 | 74.85 | -0.2309 | 0.0872 | 0.3181 | 1,150.1917 | 0.160054 | -422.989951 | -422.982153 | -422.981208 | -423.022483 | 30.256 | C1OC1C12CC1CCO2 | C1CC2CC2(C2CO2)O1 | false | C1CC2CC2(C2CC2)C1 | C1CC2CC2(C2CO2)O1 | 126.155 | 31.147 | 0.5642 | 2 | 0 |
65,081 | 3.05336 | 1.3251 | 1.18326 | 1.9668 | 85.51 | -0.2248 | 0.0752 | 0.3001 | 1,162.0932 | 0.194976 | -367.123481 | -367.115081 | -367.114137 | -367.156583 | 33.492 | CC1(CC1)C12CN(C1)C2 | CC1(C23CN(C2)C3)CC1 | false | CC1(C23CC(C2)C3)CC1 | C1CC1C12CN(C1)C2 | 123.199 | 36.214 | 1.1021 | 1 | 0 |
109,672 | 2.00289 | 1.2409 | 1.05098 | 1.2558 | 82.79 | -0.2317 | 0.0775 | 0.3092 | 1,346.0549 | 0.202271 | -425.40336 | -425.392211 | -425.391267 | -425.439419 | 40.435 | CCC1(O)C(C)C1OC | CCC1(O)C(C)C1OC | true | CCC1C(C)C1(C)CC | C1CC1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
127,211 | 2.41912 | 2.05032 | 1.11753 | 2.6176 | 62.29 | -0.2757 | -0.0918 | 0.1839 | 979.9709 | 0.089977 | -486.093468 | -486.085683 | -486.084739 | -486.126867 | 27.191 | CN1C(=O)NN=NC1=O | Cn1c(=O)nn[nH]c1=O | false | CC1CCCC(C)C1C | O=c1nn[nH]c(=O)[nH]1 | 128.091 | 27.8937 | -2.1364 | 5 | 1 |
128,511 | 3.00181 | 1.31867 | 0.94421 | 2.0421 | 75.46 | -0.2062 | 0.0439 | 0.2501 | 1,239.0407 | 0.147886 | -435.272457 | -435.262713 | -435.261769 | -435.307644 | 34.389 | COC1=C(N)C(C)=NN1 | COc1[nH]nc(C)c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 127.147 | 34.2891 | 0.30892 | 3 | 2 |
103,566 | 2.31165 | 1.2381 | 1.12351 | 2.9065 | 83.66 | -0.255 | 0.0329 | 0.2878 | 1,274.0361 | 0.192522 | -404.370872 | -404.360769 | -404.359825 | -404.405612 | 37.733 | CCC1(C)OC(=N)C1C | CCC1(C)OC(=N)C1C | true | CCC1(C)CC(C)C1C | N=C1CCO1 | 127.187 | 36.6717 | 1.79867 | 2 | 1 |
81,436 | 3.36328 | 1.42278 | 1.31966 | 2.7584 | 74.15 | -0.2405 | 0.0764 | 0.3169 | 1,044.7267 | 0.159511 | -422.965724 | -422.95803 | -422.957086 | -422.997235 | 31.583 | CC1C2OC1C1(O)CC21 | CC1C2OC1C1(O)CC21 | true | CC1C2CC1C1(C)CC21 | C1C2OC1C1CC21 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
61,295 | 4.48461 | 0.74726 | 0.67466 | 5.9592 | 74.71 | -0.2504 | 0.0193 | 0.2697 | 1,602.8255 | 0.146558 | -439.091247 | -439.081732 | -439.080788 | -439.126131 | 34.837 | [NH3+]C(CC#C)CC([O-])=O | C#CCC([NH3+])CC(=O)[O-] | false | CCCC(C)CC(C)C | 127.143 | 29.7501 | -2.2398 | 2 | 1 | |
53,012 | 4.35564 | 0.91425 | 0.85162 | 1.3498 | 78.79 | -0.2198 | 0.0353 | 0.2551 | 1,404.9729 | 0.134634 | -421.773718 | -421.765005 | -421.764061 | -421.808307 | 31.327 | CC#CC12CC1OCO2 | CC#CC12CC1OCO2 | true | CCCC12CCCC1C2 | C1OC2CC2O1 | 124.139 | 31.623 | 0.5251 | 2 | 0 |
121,728 | 6.63414 | 0.50068 | 0.4737 | 1.3926 | 84.31 | -0.2444 | -0.0098 | 0.2346 | 2,384.851 | 0.202016 | -425.444655 | -425.433014 | -425.43207 | -425.483609 | 39.347 | CCCC(=O)CCOC | CCCC(=O)CCOC | true | CCCCC(C)CCC | 130.187 | 36.408 | 1.3921 | 2 | 0 | |
133,775 | 3.22943 | 1.00134 | 0.93163 | 1.1141 | 51.05 | -0.2801 | 0.0584 | 0.3385 | 1,220.4148 | 0.095903 | -605.295985 | -605.28731 | -605.286366 | -605.330995 | 30.326 | OCC1OC1C(F)(F)F | OCC1OC1C(F)(F)F | true | CCC1CC1C(C)(C)C | C1CO1 | 142.076 | 21.8018 | 0.3084 | 2 | 1 |
93,172 | 2.85568 | 1.34405 | 0.9515 | 4.0016 | 69.64 | -0.2397 | -0.0886 | 0.1511 | 1,199.3164 | 0.13446 | -458.992025 | -458.983468 | -458.982524 | -459.025839 | 31.382 | CC1CC(=O)C(=O)CO1 | CC1CC(=O)C(=O)CO1 | true | CC1CCC(C)C(C)C1 | O=C1CCOCC1=O | 128.127 | 30.045 | -0.0666 | 3 | 0 |
119,708 | 2.95645 | 0.98311 | 0.88314 | 1.4034 | 86.55 | -0.2275 | 0.078 | 0.3055 | 1,480.8619 | 0.204602 | -388.261174 | -388.251305 | -388.250361 | -388.296231 | 36.699 | CCCC12OCC1C2C | CCCC12OCC1C2C | true | CCCC12CCC1C2C | C1OC2CC12 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
8,168 | 2.97746 | 2.56854 | 1.76849 | 2.5779 | 64.32 | -0.2476 | -0.0167 | 0.2309 | 770.8704 | 0.131851 | -383.753585 | -383.747124 | -383.74618 | -383.783821 | 26.296 | OC12CC(C1)CC2=O | O=C1CC2CC1(O)C2 | false | CC1CC2CC1(C)C2 | O=C1CC2CC1C2 | 112.128 | 27.2978 | 0.1003 | 2 | 1 |
47,445 | 3.00558 | 1.40719 | 1.03468 | 3.6811 | 76.26 | -0.2267 | 0.0645 | 0.2912 | 1,168.4334 | 0.16191 | -419.23898 | -419.230706 | -419.229761 | -419.272545 | 30.928 | O=C1NCCN1C1CC1 | O=C1NCCN1C1CC1 | true | CC1CCCC1C1CC1 | O=C1NCCN1C1CC1 | 126.159 | 33.1267 | 0.174 | 1 | 1 |
12,438 | 3.39657 | 1.91437 | 1.33293 | 3.6026 | 69.72 | -0.2363 | 0.0021 | 0.2384 | 916.8435 | 0.144567 | -363.899429 | -363.892094 | -363.89115 | -363.931278 | 27.777 | O=C1CCC=CCN1 | O=C1CCC=CCN1 | true | CC1CCCCCC1 | O=C1CCC=CCN1 | 111.144 | 31.3837 | 0.4526 | 1 | 1 |
127,872 | 2.44751 | 1.56853 | 0.96737 | 0.8383 | 82.85 | -0.2267 | -0.0551 | 0.1716 | 1,191.3075 | 0.135227 | -417.984961 | -417.976326 | -417.975382 | -418.018507 | 31.377 | CN=C1C=NOC=C1C | CN=c1cnocc1C | false | CCC1CCCCC1C | N=c1cconc1 | 124.143 | 32.727 | 0.51352 | 3 | 0 |
57,205 | 2.60468 | 1.28804 | 1.01695 | 3.2526 | 78.49 | -0.2434 | -0.0233 | 0.2201 | 1,257.639 | 0.179705 | -424.235146 | -424.225198 | -424.224253 | -424.270194 | 37.529 | CC(C(C)=O)C1(O)CC1 | CC(=O)C(C)C1(O)CC1 | false | CC(C)C(C)C1(C)CC1 | C1CC1 | 128.171 | 34.0288 | 0.7364 | 2 | 1 |
23,797 | 4.18513 | 1.89398 | 1.3039 | 0.9918 | 54.51 | -0.2693 | -0.1097 | 0.1596 | 807.8146 | 0.05902 | -454.691967 | -454.68582 | -454.684875 | -454.722557 | 22.446 | FC1=CC(=N)ON=N1 | N=c1cc(F)nno1 | false | CC1CCCC(C)C1 | N=c1ccnno1 | 115.067 | 20.1107 | -0.31183 | 4 | 1 |
76,382 | 2.54168 | 1.20858 | 1.1514 | 5.2663 | 68.91 | -0.2486 | 0.019 | 0.2676 | 1,175.6938 | 0.146818 | -476.245723 | -476.236346 | -476.235402 | -476.279807 | 34.786 | CC1C([NH3+])C1(O)C([O-])=O | CC1C([NH3+])C1(O)C(=O)[O-] | false | CC(C)C1(C)C(C)C1C | C1CC1 | 131.131 | 25.7969 | -3.2724 | 3 | 2 |
92,822 | 2.85446 | 1.66188 | 1.23383 | 1.6293 | 81.95 | -0.2342 | 0.0188 | 0.253 | 1,043.3136 | 0.16136 | -385.906025 | -385.898559 | -385.897615 | -385.937678 | 30.306 | OC1CC=C2CC=CC12 | OC1CC=C2CC=CC21 | false | CC1CCC2CCCC12 | C1=CC2CCC=C2C1 | 122.167 | 35.9538 | 1.2535 | 1 | 1 |
26,430 | 4.25881 | 1.08249 | 0.9064 | 1.8506 | 80.93 | -0.1991 | 0.007 | 0.2062 | 1,265.4978 | 0.136909 | -418.032731 | -418.02421 | -418.023266 | -418.066791 | 30.736 | CN(C=N)C1=CC=CO1 | CN(C=N)c1ccco1 | false | CCC(C)C1CCCC1 | c1ccoc1 | 124.143 | 35.8947 | 1.32287 | 2 | 1 |
122,694 | 4.64901 | 0.57339 | 0.56144 | 2.8246 | 85.85 | -0.2422 | -0.0593 | 0.1829 | 2,041.8185 | 0.180793 | -420.430715 | -420.419985 | -420.419041 | -420.467767 | 37.861 | CCCCN=C(N)C=O | CCCCN=C(N)C=O | true | CCCCCC(C)CC | 128.175 | 37.4614 | 0.3426 | 2 | 1 | |
40,608 | 3.86843 | 1.21078 | 1.15018 | 2.4579 | 80.33 | -0.2166 | 0.0666 | 0.2832 | 1,139.0206 | 0.160033 | -381.93182 | -381.924358 | -381.923413 | -381.964034 | 29.755 | C1CN1C1C2C3CN3C12 | C1CN1C1C2C3CN3C21 | false | C1CC1C1C2C3CC3C12 | C1CN1C1C2C3CN3C21 | 122.171 | 33.133 | -0.6332 | 2 | 0 |
69,146 | 2.72968 | 1.6743 | 1.31555 | 4.309 | 68.59 | -0.2334 | -0.0432 | 0.1902 | 987.219 | 0.124004 | -437.8495 | -437.842032 | -437.841087 | -437.881264 | 29.003 | CC12NC1C(=O)C1OC21 | CC12NC1C(=O)C1OC12 | false | CC1C2CC2C2(C)CC12 | O=C1C2NC2C2OC12 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
37,684 | 3.22182 | 2.43688 | 2.00422 | 1.4899 | 77.97 | -0.2183 | 0.0785 | 0.2968 | 774.1439 | 0.151502 | -364.692141 | -364.686801 | -364.685857 | -364.721335 | 24.62 | C1C2C3C4C5CC1(C24)N35 | C1C2C3C4C5CC1(C24)N53 | false | C1C2C3C4C5CC1(C24)C53 | C1C2C3C4C5CC1(C24)N53 | 119.167 | 31.85 | 0.4612 | 1 | 0 |
4,826 | 4.77788 | 1.34133 | 1.10305 | 2.0378 | 68.48 | -0.2155 | 0.0223 | 0.2377 | 1,066.4404 | 0.131752 | -379.964915 | -379.956892 | -379.955948 | -379.997929 | 28.636 | CC1=NC=C(CO)N1 | Cc1ncc(CO)[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 112.132 | 29.2475 | 0.21042 | 2 | 2 |
59,069 | 2.1049 | 1.36068 | 1.03712 | 3.7454 | 79.93 | -0.2719 | 0.026 | 0.2979 | 1,250.485 | 0.169077 | -403.155295 | -403.145203 | -403.144259 | -403.190414 | 36.721 | CC(C)C1C(O)C1C#N | CC(C)C1C(O)C1C#N | true | CCC1C(C)C1C(C)C | C1CC1 | 125.171 | 33.4378 | 0.77288 | 2 | 1 |
132,308 | 2.10668 | 1.57741 | 0.90912 | 3.7481 | 64.83 | -0.2637 | -0.0458 | 0.2179 | 1,141.8947 | 0.07521 | -510.148988 | -510.140216 | -510.139272 | -510.183507 | 30.378 | NC1=NC(=N)OC(F)=N1 | N=c1nc(N)nc(F)o1 | false | CC1CC(C)CC(C)C1 | N=c1ncnco1 | 130.082 | 24.5231 | -0.72963 | 5 | 2 |
122,219 | 2.44659 | 0.892 | 0.75143 | 0.8131 | 90.46 | -0.2492 | 0.0805 | 0.3296 | 1,690.7578 | 0.226914 | -389.48056 | -389.469505 | -389.468561 | -389.517701 | 40.037 | CCOCC1(CC)CC1 | CCOCC1(CC)CC1 | true | CCCCC1(CC)CC1 | C1CC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
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