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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
15,554 | 3.1811 | 1.92161 | 1.30454 | 4.5108 | 70.69 | -0.2281 | -0.0039 | 0.2242 | 929.4873 | 0.131012 | -342.789437 | -342.781822 | -342.780878 | -342.821507 | 27.736 | CN1CC=CC1C#N | CN1CC=CC1C#N | true | CCC1CCCC1C | C1=CCNC1 | 108.144 | 31.171 | 0.38018 | 2 | 0 |
76,016 | 2.58974 | 1.23881 | 1.06738 | 3.8275 | 78.15 | -0.2621 | 0.0009 | 0.263 | 1,175.9195 | 0.121271 | -400.713872 | -400.704371 | -400.703427 | -400.747904 | 34.663 | CC1C(C#N)C1(O)C#C | C#CC1(O)C(C)C1C#N | false | CCC1C(C)C1(C)CC | C1CC1 | 121.139 | 32.0498 | 0.14018 | 2 | 1 |
93,444 | 2.86101 | 1.36183 | 0.98133 | 3.7188 | 68.9 | -0.2605 | -0.0369 | 0.2237 | 1,171.2611 | 0.135418 | -459.028447 | -459.020072 | -459.019127 | -459.061956 | 30.896 | CC1COC(=O)CC1=O | CC1COC(=O)CC1=O | true | CC1CCC(C)C(C)C1 | O=C1CCOC(=O)C1 | 128.127 | 29.747 | 0.1385 | 3 | 0 |
61,256 | 3.73504 | 0.82014 | 0.71666 | 0.7963 | 92.15 | -0.2565 | 0.057 | 0.3135 | 1,634.8197 | 0.204316 | -351.11975 | -351.10967 | -351.108726 | -351.154967 | 37.916 | CC(CC#C)C1CCC1 | C#CCC(C)C1CCC1 | false | CCCC(C)C1CCC1 | C1CCC1 | 122.211 | 39.955 | 2.4459 | 0 | 0 |
101,003 | 2.6113 | 1.07823 | 1.0157 | 2.0212 | 81.44 | -0.2528 | 0.063 | 0.3158 | 1,358.2565 | 0.204357 | -425.42152 | -425.411398 | -425.410454 | -425.456263 | 38.697 | CCC(O)C1(O)CCC1 | CCC(O)C1(O)CCC1 | true | CCC(C)C1(C)CCC1 | C1CCC1 | 130.187 | 35.0986 | 0.6723 | 2 | 2 |
63,091 | 2.7081 | 1.41525 | 1.25615 | 3.2379 | 80.83 | -0.2495 | 0.027 | 0.2765 | 1,114.5638 | 0.171651 | -403.167092 | -403.15856 | -403.157616 | -403.199752 | 33.209 | CC1(C)C2COC(=N)C12 | CC1(C)C2COC(=N)C21 | false | CC1CCC2C1C2(C)C | N=C1OCC2CC12 | 125.171 | 34.4397 | 1.26607 | 2 | 1 |
6,947 | 2.69544 | 2.2954 | 1.66031 | 3.3635 | 66.02 | -0.2397 | -0.0246 | 0.2151 | 837.0201 | 0.128528 | -383.765552 | -383.75741 | -383.756465 | -383.798309 | 29.849 | CC1(O)C=CCC1=O | CC1(O)C=CCC1=O | true | CC1CCCC1(C)C | O=C1CC=CC1 | 112.128 | 29.3878 | 0.2664 | 2 | 1 |
64,097 | 3.22062 | 1.25749 | 1.14845 | 3.8895 | 71.55 | -0.2526 | 0.0081 | 0.2607 | 1,140.6117 | 0.15815 | -460.202664 | -460.193763 | -460.192819 | -460.236 | 33.562 | CC1(C)COC(=O)CO1 | CC1(C)COC(=O)CO1 | true | CC1CCC(C)(C)CC1 | O=C1COCCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
131,657 | 4.59457 | 0.93231 | 0.78352 | 4.7657 | 67.69 | -0.2865 | -0.063 | 0.2235 | 1,337.7872 | 0.089402 | -452.740427 | -452.732544 | -452.7316 | -452.773658 | 27.765 | OCC1=CC(=NO1)C#N | N#Cc1cc(CO)on1 | false | CCC1CCC(CC)C1 | c1cnoc1 | 124.099 | 27.1408 | 0.03858 | 4 | 1 |
88,880 | 3.45707 | 1.17352 | 1.02076 | 2.1636 | 70.75 | -0.2313 | 0.0805 | 0.3118 | 1,194.7496 | 0.160099 | -460.135942 | -460.127628 | -460.126684 | -460.169572 | 31.236 | OC1CC1C1COCO1 | OC1CC1C1COCO1 | true | CC1CC1C1CCCC1 | C1OCC(C2CC2)O1 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
110,363 | 4.43781 | 1.03955 | 1.0087 | 1.6286 | 82.14 | -0.2486 | 0.0889 | 0.3375 | 1,291.0099 | 0.18406 | -387.047542 | -387.039755 | -387.038811 | -387.079905 | 31.338 | CCC1C2C1C1CC2O1 | CCC1C2C3CC(O3)C12 | false | CCC1C2C3CC(C3)C12 | C1C2OC1C1CC21 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
53,646 | 3.7619 | 0.62997 | 0.61807 | 0.7959 | 92.47 | -0.2372 | 0.0466 | 0.2838 | 1,985.1811 | 0.20063 | -388.267959 | -388.25595 | -388.255005 | -388.307547 | 41.946 | CC#CCOC(C)(C)C | CC#CCOC(C)(C)C | true | CCCCCC(C)(C)C | 126.199 | 39.155 | 1.8248 | 1 | 0 | |
122,090 | 1.98167 | 1.08302 | 0.826 | 3.7942 | 80.25 | -0.2371 | 0.03 | 0.2671 | 1,511.026 | 0.18079 | -420.397634 | -420.386634 | -420.38569 | -420.435348 | 37.633 | CCOCC(NC)C#N | CCOCC(C#N)NC | false | CCCCC(CC)CC | 128.175 | 34.9537 | 0.13448 | 3 | 1 | |
114,049 | 2.74965 | 1.16063 | 0.97601 | 1.6818 | 83.99 | -0.2286 | 0.0865 | 0.3151 | 1,339.2615 | 0.192048 | -404.293541 | -404.283716 | -404.282771 | -404.327918 | 36.605 | COC1CC2(C)C1N2C | COC1CC2(C)C1N2C | true | CCC1CC2(C)C(C)C12 | C1CC2NC12 | 127.187 | 35.37 | 0.4778 | 2 | 0 |
73,766 | 2.18829 | 1.92185 | 1.10915 | 4.6429 | 80.09 | -0.2432 | -0.0407 | 0.2025 | 1,103.5454 | 0.147055 | -401.977147 | -401.968431 | -401.967487 | -402.010788 | 31.932 | CC1=C(C)C(=O)N2CC12 | CC1=C(C)C2CN2C1=O | false | CC1C(C)C2CC2C1C | O=C1C=CC2CN12 | 123.155 | 33.875 | 0.5472 | 1 | 0 |
108,916 | 3.4557 | 1.12245 | 0.98121 | 2.3101 | 77.19 | -0.2158 | 0.0205 | 0.2363 | 1,243.721 | 0.15879 | -422.984107 | -422.97558 | -422.974636 | -423.017188 | 33.1 | OCC1=CC2(O)CC1C2 | OCC1=CC2(O)CC1C2 | true | CCC1CC2(C)CC1C2 | C1=CC2CC1C2 | 126.155 | 32.8426 | 0.0598 | 2 | 2 |
41,861 | 2.55978 | 2.07439 | 1.62007 | 1.5853 | 78.56 | -0.2197 | 0.0211 | 0.2408 | 910.573 | 0.163101 | -385.889976 | -385.883303 | -385.882359 | -385.920893 | 27.726 | C1OC2C3C=CCC1C23 | C1=CC2C3OCC(C1)C23 | false | C1CC2CCC3C(C1)C23 | C1=CC2C3OCC(C1)C23 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
116,129 | 2.59431 | 1.30716 | 0.91218 | 3.0746 | 65.21 | -0.2594 | 0.0001 | 0.2594 | 1,230.742 | 0.136103 | -496.121388 | -496.112984 | -496.11204 | -496.155005 | 30.717 | OCC1COCC(=O)O1 | O=C1COCC(CO)O1 | false | CCC1CCCC(C)C1 | O=C1COCCO1 | 132.115 | 27.7848 | -1.0793 | 4 | 1 |
109,264 | 3.02412 | 1.23766 | 0.9884 | 1.4342 | 84.2 | -0.2229 | 0.0347 | 0.2576 | 1,256.0976 | 0.183779 | -387.088937 | -387.080368 | -387.079424 | -387.122466 | 32.763 | OCC1=CCC2CCC12 | OCC1=CCC2CCC12 | true | CCC1CCC2CCC12 | C1=CC2CCC2C1 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
18,120 | 4.48752 | 2.11465 | 1.52978 | 2.4935 | 61.37 | -0.2557 | 0.0163 | 0.272 | 798.1677 | 0.121916 | -399.805616 | -399.799561 | -399.798617 | -399.835787 | 23.31 | C1OC2CCN=C2O1 | C1CC2OCOC2=N1 | false | C1CC2CCCC2C1 | C1CC2OCOC2=N1 | 113.116 | 27.744 | 0.1615 | 3 | 0 |
1,918 | 5.95499 | 2.14442 | 1.86806 | 1.9799 | 61.03 | -0.2034 | 0.0781 | 0.2816 | 720.1263 | 0.136093 | -325.717725 | -325.710794 | -325.70985 | -325.748014 | 26.53 | CN1CC2(O)CC12 | CN1CC2(O)CC12 | true | CC1CC2(C)CC12 | C1NC2CC12 | 99.133 | 25.9848 | -0.5648 | 2 | 1 |
66,307 | 4.27789 | 0.59286 | 0.57016 | 2.7897 | 87.67 | -0.2471 | -0.0188 | 0.2283 | 1,995.7824 | 0.203398 | -388.296231 | -388.285718 | -388.284774 | -388.333018 | 37.924 | CC1(CCCC=O)CC1 | CC1(CCCC=O)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
43,840 | 3.16671 | 1.57528 | 1.22689 | 4.9663 | 69.26 | -0.2628 | 0.0136 | 0.2764 | 1,009.0751 | 0.124999 | -437.884621 | -437.877518 | -437.876573 | -437.916252 | 27.837 | O=C1OC2(CC2)C2CN12 | O=C1OC2(CC2)C2CN12 | true | CC1CC2(CC2)C2CC12 | O=C1OC2(CC2)C2CN12 | 125.127 | 28.94 | 0.3534 | 2 | 0 |
104,028 | 3.03042 | 1.22082 | 1.14114 | 1.3082 | 84.69 | -0.2307 | 0.0811 | 0.3118 | 1,235.2604 | 0.205528 | -388.292064 | -388.282924 | -388.28198 | -388.325647 | 36.033 | CCC1(C)CC2CC2O1 | CCC1(C)CC2CC2O1 | true | CCC1(C)CC2CC2C1 | C1CC2CC2O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
49,289 | 3.23424 | 1.36068 | 1.0343 | 6.5131 | 76.23 | -0.2153 | -0.0284 | 0.1869 | 1,116.6892 | 0.125864 | -437.894719 | -437.887109 | -437.886165 | -437.927 | 28.6 | O=CC1=CNCC2OC12 | O=CC1=CNCC2OC12 | true | CCC1CCCC2CC12 | C1=CC2OC2CN1 | 125.127 | 30.8107 | -0.5602 | 3 | 1 |
98,324 | 3.534 | 0.8262 | 0.69997 | 5.3569 | 73.73 | -0.2853 | -0.0475 | 0.2378 | 1,578.9833 | 0.144886 | -439.121033 | -439.110884 | -439.10994 | -439.157429 | 35.213 | CCC(=O)C(O)CC#N | CCC(=O)C(O)CC#N | true | CCCC(C)C(C)CC | 127.143 | 31.5348 | 0.24008 | 3 | 1 | |
10,348 | 2.45286 | 1.80414 | 1.20932 | 3.9484 | 60.61 | -0.2505 | 0.0109 | 0.2613 | 1,018.2195 | 0.142138 | -438.160505 | -438.151771 | -438.150827 | -438.194258 | 30.947 | C[NH2+]C(CO)C([O-])=O | C[NH2+]C(CO)C(=O)[O-] | false | CCC(CC)C(C)C | 119.12 | 23.7302 | -3.7096 | 3 | 2 | |
123,870 | 5.15232 | 1.07041 | 0.915 | 6.1053 | 76.2 | -0.2069 | 0.018 | 0.225 | 1,239.5506 | 0.138691 | -414.160062 | -414.152413 | -414.151469 | -414.193058 | 28.118 | C1CN(C1)C1=CN=NN1 | c1nn[nH]c1N1CCC1 | false | C1CCC(C2CCC2)C1 | c1nn[nH]c1N1CCC1 | 124.147 | 33.2127 | 0.0148 | 3 | 1 |
29,449 | 3.27238 | 1.60102 | 1.08224 | 3.1268 | 81.46 | -0.1744 | 0.051 | 0.2254 | 1,082.3535 | 0.137925 | -380.919684 | -380.911277 | -380.910333 | -380.952982 | 31.189 | CC1=CNC2=C1C=CN2 | Cc1c[nH]c2[nH]ccc12 | false | CC1CCC2CCCC12 | c1cc2cc[nH]c2[nH]1 | 120.155 | 37.3864 | 1.80442 | 0 | 2 |
35,386 | 4.09313 | 1.28968 | 1.16671 | 3.4569 | 71.78 | -0.2479 | 0.026 | 0.2739 | 1,039.2379 | 0.12626 | -400.70277 | -400.696081 | -400.695137 | -400.734115 | 26.459 | N#CC1CC2C3OC2C13 | N#CC1CC2C3OC2C13 | true | CCC1CC2C3CC2C13 | C1CC2C3OC2C13 | 121.139 | 29.361 | 0.54328 | 2 | 0 |
130,611 | 3.73943 | 1.30533 | 0.96757 | 3.1033 | 69.78 | -0.2695 | -0.0917 | 0.1778 | 1,090.0139 | 0.064585 | -451.495772 | -451.48853 | -451.487586 | -451.528038 | 26.058 | O=C1C=NOC(=N1)C#C | C#Cc1nc(=O)cno1 | false | CCC1CCCC(C)C1 | O=c1cnocn1 | 122.083 | 28.503 | -0.5889 | 4 | 0 |
53,874 | 4.38971 | 0.81251 | 0.71069 | 3.5514 | 68.78 | -0.2499 | -0.1002 | 0.1496 | 1,536.5372 | 0.120199 | -475.04043 | -475.030445 | -475.0295 | -475.077103 | 33.316 | CC(=O)C(=O)COC=N | CC(=O)C(=O)COC=N | true | CCCCC(C)C(C)C | 129.115 | 30.4237 | -0.23183 | 4 | 1 | |
75,186 | 4.60623 | 0.94341 | 0.8255 | 2.1612 | 75.81 | -0.2483 | -0.0358 | 0.2124 | 1,372.4979 | 0.147219 | -439.115434 | -439.106576 | -439.105632 | -439.149719 | 31.641 | CC1=NCC(CO1)C=O | CC1=NCC(C=O)CO1 | false | CCC1CCC(C)CC1 | C1=NCCCO1 | 127.143 | 33.482 | 0.2501 | 3 | 0 |
107,174 | 2.90469 | 1.20724 | 1.13867 | 1.4114 | 82.42 | -0.2009 | 0.0729 | 0.2738 | 1,216.5697 | 0.181646 | -387.013787 | -387.004919 | -387.003975 | -387.047108 | 34.785 | CCC12CC1C1C(O)C21 | CCC12CC1C1C(O)C12 | false | CCC12CC1C1C(C)C12 | C1C2C1C1CC21 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
118,848 | 2.70178 | 0.80931 | 0.69705 | 1.9082 | 83.18 | -0.2512 | 0.0713 | 0.3225 | 1,720.3094 | 0.203075 | -425.407826 | -425.396801 | -425.395857 | -425.444344 | 40.113 | CCCC1(O)CC1CO | CCCC1(O)CC1CO | true | CCCC1(C)CC1CC | C1CC1 | 130.187 | 35.0506 | 0.5298 | 2 | 2 |
96,656 | 4.0681 | 0.85476 | 0.81489 | 2.0116 | 76.76 | -0.2639 | -0.047 | 0.2169 | 1,453.6289 | 0.11966 | -437.875592 | -437.865462 | -437.864517 | -437.91172 | 34.588 | CN=C(C)OC(=O)C#C | C#CC(=O)OC(C)=NC | false | CCC(C)CC(C)CC | 125.127 | 33.958 | 0.211 | 3 | 0 | |
123,903 | 3.43817 | 1.53266 | 1.10336 | 3.2617 | 77.62 | -0.1907 | 0.0299 | 0.2206 | 1,074.4268 | 0.153138 | -398.157173 | -398.15009 | -398.149146 | -398.188525 | 28.503 | C1CNC2=C(C1)NN=C2 | c1n[nH]c2c1NCCC2 | false | C1CCC2CCCC2C1 | c1n[nH]c2c1NCCC2 | 123.159 | 35.3984 | 0.7678 | 2 | 2 |
49,953 | 2.40682 | 1.27626 | 0.98314 | 1.9732 | 62.77 | -0.3031 | -0.0962 | 0.2069 | 1,140.5023 | 0.062899 | -451.525145 | -451.516862 | -451.515918 | -451.558787 | 28.058 | O=CC1OC1(C#N)C#N | N#CC1(C#N)OC1C=O | false | CCC1CC1(CC)CC | C1CO1 | 122.083 | 24.894 | -0.62994 | 4 | 0 |
104,120 | 3.50541 | 1.03037 | 0.98836 | 3.3243 | 83.13 | -0.253 | 0.0332 | 0.2862 | 1,329.2357 | 0.194334 | -404.383685 | -404.374247 | -404.373303 | -404.417754 | 35.936 | CCC1(C)COC(=N)C1 | CCC1(C)COC(=N)C1 | true | CCC1(C)CCC(C)C1 | N=C1CCCO1 | 127.187 | 36.6937 | 1.80027 | 2 | 1 |
105,213 | 2.26477 | 1.51497 | 1.09584 | 3.5791 | 68.85 | -0.2342 | 0.023 | 0.2572 | 1,136.2392 | 0.145665 | -476.222745 | -476.213083 | -476.212139 | -476.256863 | 35.837 | COC1(CC1O)C(N)=O | COC1(C(N)=O)CC1O | false | CCC1(C(C)C)CC1C | C1CC1 | 131.131 | 29.5582 | -1.3785 | 3 | 2 |
68,009 | 2.76999 | 1.57084 | 1.20343 | 3.7137 | 79.45 | -0.235 | 0.024 | 0.259 | 1,098.0292 | 0.171049 | -403.179095 | -403.170578 | -403.169634 | -403.211485 | 33.831 | CC12CC(C)(C1)C(=O)N2 | CC12CC(C)(C1)C(=O)N2 | true | CC1CC2(C)CC1(C)C2 | O=C1NC2CC1C2 | 125.171 | 33.8887 | 0.675 | 1 | 1 |
97,185 | 2.79293 | 1.38369 | 0.96736 | 3.672 | 69.55 | -0.2681 | -0.0086 | 0.2595 | 1,182.697 | 0.124186 | -475.074715 | -475.066285 | -475.065341 | -475.108915 | 29.653 | CN=C1CCOC(=O)O1 | CN=C1CCOC(=O)O1 | true | CCC1CCCC(C)C1 | N=C1CCOC(=O)O1 | 129.115 | 30.409 | 0.5716 | 4 | 0 |
11,641 | 3.27864 | 1.84952 | 1.45541 | 1.2857 | 75.45 | -0.2388 | 0.0364 | 0.2752 | 912.6345 | 0.142044 | -326.614498 | -326.607025 | -326.60608 | -326.645998 | 29.061 | CC1N2CC1(C2)C#C | C#CC12CN(C1)C2C | false | CCC12CC(C1)C2C | C1C2CN1C2 | 107.156 | 32.301 | 0.3237 | 1 | 0 |
43,489 | 2.3591 | 2.01834 | 1.2061 | 2.75 | 62.96 | -0.2711 | -0.0334 | 0.2376 | 966.4787 | 0.102273 | -473.844234 | -473.837269 | -473.836324 | -473.876265 | 25.765 | N=C1OC(=O)C2OCC12 | N=C1OC(=O)C2OCC12 | true | CC1CC(C)C2CCC12 | N=C1OC(=O)C2OCC12 | 127.099 | 27.0487 | -0.46453 | 4 | 1 |
31,259 | 2.00758 | 1.7068 | 1.02385 | 2.3583 | 79 | -0.1791 | 0.0406 | 0.2197 | 1,198.3989 | 0.161272 | -415.403822 | -415.394455 | -415.393511 | -415.438459 | 33.865 | CNC1=C(NC)N=CN1 | CNc1nc[nH]c1NC | false | CCC1CCCC1CC | c1c[nH]cn1 | 126.163 | 37.6811 | 0.4931 | 3 | 3 |
130,497 | 4.05533 | 1.83126 | 1.26158 | 3.9292 | 65.35 | -0.282 | -0.1265 | 0.1555 | 862.8083 | 0.069142 | -447.694069 | -447.688664 | -447.68772 | -447.723911 | 21.003 | O1N=C2N=CC=NC2=N1 | c1cnc2nonc2n1 | false | C1CCC2CCCC2C1 | c1cnc2nonc2n1 | 122.087 | 27.394 | 0.0128 | 5 | 0 |
46,471 | 3.06259 | 1.53057 | 1.10932 | 5.6502 | 69.3 | -0.2525 | -0.0742 | 0.1783 | 1,048.9759 | 0.113355 | -453.934496 | -453.926821 | -453.925877 | -453.967458 | 28.243 | N=C1OCC2(CN2)C1=O | N=C1OCC2(CN2)C1=O | true | CC1CCC2(CC2)C1C | N=C1OCC2(CN2)C1=O | 126.115 | 29.4194 | -1.09503 | 4 | 2 |
109,240 | 2.58928 | 1.3865 | 1.01976 | 0.9962 | 76.48 | -0.2366 | 0.0091 | 0.2457 | 1,199.1761 | 0.15824 | -423.017097 | -423.008312 | -423.007368 | -423.050404 | 33.331 | CC12OC1CC=C2CO | CC12OC1CC=C2CO | true | CCC1CCC2CC12C | C1=CC2OC2C1 | 126.155 | 33.0638 | 0.4663 | 2 | 1 |
70,771 | 3.88573 | 1.34181 | 1.12956 | 1.4888 | 77.18 | -0.2404 | 0.0169 | 0.2573 | 1,078.5399 | 0.122079 | -400.601773 | -400.593915 | -400.592971 | -400.633807 | 30.765 | CC12NC3(C#C)C1OC23 | C#CC12NC3(C)C1OC32 | false | CCC12CC3(C)C1CC32 | N1C2C3OC2C13 | 121.139 | 31.7657 | -0.4987 | 2 | 1 |
53,468 | 2.58739 | 0.87945 | 0.7416 | 2.857 | 87.53 | -0.2327 | -0.0139 | 0.2188 | 1,636.0351 | 0.178386 | -387.096131 | -387.084596 | -387.083652 | -387.135491 | 39.203 | CC#CCC(=O)C(C)C | CC#CCC(=O)C(C)C | true | CCCCC(C)C(C)C | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
117,645 | 1.95068 | 1.42964 | 1.19659 | 4.2744 | 70.68 | -0.246 | 0.0183 | 0.2643 | 1,181.858 | 0.169956 | -477.456139 | -477.446175 | -477.44523 | -477.491097 | 36.548 | C[NH2+]CC(C)(O)C([O-])=O | C[NH2+]CC(C)(O)C(=O)[O-] | false | CCCC(C)(C)C(C)C | 133.147 | 28.3472 | -3.3195 | 3 | 2 | |
93,211 | 2.78379 | 1.32225 | 0.93372 | 3.7815 | 83.18 | -0.2376 | -0.0252 | 0.2124 | 1,280.4052 | 0.171885 | -403.211893 | -403.202853 | -403.201909 | -403.245422 | 34.152 | CC1CNC(=O)C(C)=C1 | CC1=CC(C)CNC1=O | false | CC1CCC(C)C(C)C1 | O=C1C=CCCN1 | 125.171 | 35.9307 | 0.6986 | 1 | 1 |
26,073 | 3.38193 | 1.22193 | 0.94195 | 3.7978 | 66.31 | -0.2602 | -0.0165 | 0.2437 | 1,160.7147 | 0.102847 | -432.894959 | -432.887088 | -432.886144 | -432.928195 | 28.087 | NC(C#N)C1=COC=N1 | N#CC(N)c1cocn1 | false | CCC(C)C1CCCC1 | c1cocn1 | 123.115 | 29.0444 | 0.19798 | 4 | 1 |
48,236 | 2.04729 | 1.62542 | 0.96537 | 2.561 | 69.32 | -0.26 | -0.101 | 0.159 | 1,154.4175 | 0.099226 | -470.016014 | -470.006984 | -470.00604 | -470.050955 | 30.488 | N=CN(C=N)C(=O)C=O | N=CN(C=N)C(=O)C=O | true | CCC(C)C(CC)CC | 127.103 | 30.4774 | -0.77196 | 4 | 2 | |
36,411 | 4.00115 | 1.07736 | 1.00709 | 3.6272 | 75.36 | -0.2579 | 0.0314 | 0.2893 | 1,204.8232 | 0.149614 | -401.943357 | -401.935887 | -401.934943 | -401.975871 | 29.08 | N#CCC1OC2CC1C2 | N#CCC1OC2CC1C2 | true | CCCC1CC2CC1C2 | C1OC2CC1C2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
15,956 | 3.13196 | 1.90424 | 1.37604 | 1.9337 | 70.61 | -0.2522 | 0.0177 | 0.2699 | 916.3969 | 0.129114 | -346.526687 | -346.51905 | -346.518106 | -346.558825 | 28.616 | C#CC1OCC11CC1 | C#CC1OCC12CC2 | false | CCC1CCC12CC2 | C1CC12COC2 | 108.14 | 30.24 | 0.7986 | 1 | 0 |
104,989 | 2.2963 | 1.28565 | 1.03423 | 1.7909 | 84.08 | -0.2543 | 0.0551 | 0.3094 | 1,262.0028 | 0.179911 | -387.039024 | -387.028757 | -387.027813 | -387.074204 | 38.446 | CC(C#C)C1(CO)CC1 | C#CC(C)C1(CO)CC1 | false | CCC(C)C1(CC)CC1 | C1CC1 | 124.183 | 36.7498 | 1.0282 | 1 | 1 |
95,858 | 2.39923 | 1.44674 | 1.13793 | 3.77 | 72.26 | -0.2595 | 0.0168 | 0.2763 | 1,134.1954 | 0.148112 | -439.09565 | -439.087221 | -439.086277 | -439.128696 | 31.487 | CC1COCC(O1)C#N | CC1COCC(C#N)O1 | false | CCC1CCCC(C)C1 | C1COCCO1 | 127.143 | 30.767 | 0.31388 | 3 | 0 |
4,986 | 3.38729 | 2.47093 | 1.42997 | 1.4474 | 64.98 | -0.2097 | -0.0259 | 0.1839 | 798.7865 | 0.098427 | -394.846901 | -394.840471 | -394.839527 | -394.877136 | 25.242 | NC1=NC=CN=C1O | Nc1nccnc1O | false | CC1CCCCC1C | c1cnccn1 | 111.104 | 28.1092 | -0.2356 | 4 | 2 |
101,092 | 2.36109 | 1.30938 | 0.98669 | 1.7544 | 73.09 | -0.2582 | -0.039 | 0.2192 | 1,252.1305 | 0.155294 | -460.136838 | -460.126793 | -460.125848 | -460.172454 | 35.314 | COC(C)C1(CO1)C=O | COC(C)C1(C=O)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
65,169 | 2.51712 | 1.32163 | 1.18771 | 3.016 | 78.08 | -0.2376 | 0.0242 | 0.2617 | 1,144.9157 | 0.145168 | -401.859771 | -401.850672 | -401.849727 | -401.893818 | 34.023 | CC1(CN1)C1OC1C#C | C#CC1OC1C1(C)CN1 | false | CCC1CC1C1(C)CC1 | C1NC1C1CO1 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
7,487 | 3.91657 | 1.1057 | 1.04806 | 1.3516 | 77.98 | -0.2613 | 0.0781 | 0.3394 | 1,239.9263 | 0.199556 | -350.193896 | -350.184588 | -350.183644 | -350.227834 | 34.693 | CC1(CCO)CCC1 | CC1(CCO)CCC1 | true | CCCC1(C)CCC1 | C1CCC1 | 114.188 | 33.6608 | 1.559 | 1 | 1 |
120,377 | 3.06917 | 0.96121 | 0.79086 | 1.9621 | 75.34 | -0.2465 | 0.02 | 0.2666 | 1,454.3567 | 0.171045 | -440.297848 | -440.288363 | -440.287418 | -440.333773 | 34.002 | CC1OC=NC1CCO | CC1OC=NC1CCO | true | CCCC1CCCC1C | C1=NCCO1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
97,266 | 2.22877 | 1.1592 | 1.04002 | 5.309 | 74.47 | -0.2459 | -0.0357 | 0.2103 | 1,244.7832 | 0.121237 | -434.088988 | -434.078866 | -434.077922 | -434.124536 | 35.137 | CC(C=O)(N=CN)C#N | CC(C#N)(C=O)N=CN | false | CCCC(C)(CC)CC | 125.131 | 32.7614 | -0.54542 | 3 | 1 | |
9,332 | 5.07722 | 0.87562 | 0.75733 | 1.2675 | 63.16 | -0.255 | -0.0974 | 0.1575 | 1,435.9807 | 0.126649 | -420.881603 | -420.872287 | -420.871342 | -420.917066 | 30.542 | COCCC(=O)C=O | COCCC(=O)C=O | true | CCCCC(C)CC | 116.116 | 27.564 | -0.2091 | 3 | 0 | |
6,732 | 6.4966 | 0.73016 | 0.69436 | 2.1294 | 67.02 | -0.24 | 0.0261 | 0.2661 | 1,572.6991 | 0.116335 | -399.790563 | -399.780833 | -399.779889 | -399.828119 | 32.1 | NC(=O)CC#CCO | NC(=O)CC#CCO | true | CCCCCC(C)C | 113.116 | 28.6732 | -1.1425 | 2 | 2 | |
35,098 | 2.26591 | 1.73672 | 1.1151 | 0.6859 | 86.06 | -0.2427 | 0.0194 | 0.2621 | 1,120.7951 | 0.158889 | -348.716415 | -348.708093 | -348.707149 | -348.749593 | 32.744 | C#CC1C=CCC11CC1 | C#CC1C=CCC12CC2 | false | CCC1CCCC12CC2 | C1=CCC2(C1)CC2 | 118.179 | 37.747 | 1.9759 | 0 | 0 |
101,496 | 2.70969 | 0.88303 | 0.7567 | 2.5236 | 85.29 | -0.2458 | -0.06 | 0.1858 | 1,585.7901 | 0.180111 | -420.435085 | -420.424375 | -420.423431 | -420.471231 | 38.623 | CCC(C)N=C(N)C=O | CCC(C)N=C(N)C=O | true | CCC(C)CC(C)CC | 128.175 | 37.4394 | 0.341 | 2 | 1 | |
33,321 | 4.73397 | 0.82175 | 0.77629 | 2.2455 | 89.28 | -0.2277 | -0.0142 | 0.2135 | 1,449.5507 | 0.111135 | -383.383854 | -383.375778 | -383.374834 | -383.417037 | 30.216 | C#CC#CC1C2COC12 | C#CC#CC1C2COC12 | true | CCCCC1C2CCC12 | C1OC2CC12 | 118.135 | 33.329 | 0.2678 | 1 | 0 |
102,530 | 1.81177 | 1.16374 | 0.84434 | 2.1404 | 82.93 | -0.2691 | -0.0352 | 0.234 | 1,495.5162 | 0.202523 | -425.445298 | -425.43413 | -425.433186 | -425.4825 | 39.723 | CCC(CC)C(O)C=O | CCC(CC)C(O)C=O | true | CCC(C)C(CC)CC | 130.187 | 36.1428 | 0.9824 | 2 | 1 | |
80,211 | 2.24503 | 1.59826 | 1.21543 | 4.5089 | 74.68 | -0.2416 | -0.0144 | 0.2271 | 1,053.3514 | 0.110166 | -420.575321 | -420.566962 | -420.566018 | -420.608155 | 31.572 | OC1C2CC(=O)C12C#C | C#CC12C(=O)CC1C2O | false | CCC12C(C)CC1C2C | O=C1CC2CC12 | 122.123 | 30.3868 | -0.4305 | 2 | 1 |
101,247 | 3.35147 | 0.85059 | 0.81268 | 1.2499 | 75.73 | -0.2591 | 0.0558 | 0.3149 | 1,522.9458 | 0.179208 | -461.344402 | -461.333804 | -461.33286 | -461.380414 | 38.572 | CC1(C)OC1C(O)CO | CC1(C)OC1C(O)CO | true | CCC(C)C1CC1(C)C | C1CO1 | 132.159 | 32.0446 | -0.483 | 3 | 2 |
54,101 | 2.78294 | 1.51475 | 1.36502 | 2.1738 | 75.6 | -0.2392 | 0.0307 | 0.2699 | 1,032.143 | 0.159917 | -419.158437 | -419.149964 | -419.14902 | -419.191274 | 32.928 | CC1(C2CN1C2)C(N)=O | CC1(C(N)=O)C2CN1C2 | false | CC(C)C1(C)C2CC1C2 | C1C2CN1C2 | 126.159 | 32.6624 | -0.8242 | 2 | 1 |
66,763 | 2.44079 | 2.28307 | 1.80771 | 0.2797 | 81.67 | -0.2309 | 0.0174 | 0.2483 | 877.6318 | 0.161394 | -348.71368 | -348.707058 | -348.706113 | -348.744061 | 28.637 | CC12C3C4C3C1C=CC24 | CC12C3C=CC1C1C3C12 | false | CC12C3CCC1C1C3C12 | C1=CC2C3C1C1C2C31 | 118.179 | 34.697 | 1.6843 | 0 | 0 |
127,088 | 2.65347 | 1.3688 | 1.10266 | 3.3819 | 71.13 | -0.2278 | 0.0107 | 0.2385 | 1,144.6527 | 0.136305 | -451.304466 | -451.29566 | -451.294715 | -451.338289 | 32.058 | CN(C)C1=C(O)NN=N1 | CN(C)c1nn[nH]c1O | false | CC(C)C1CCCC1C | c1c[nH]nn1 | 128.135 | 32.3745 | -0.4237 | 4 | 2 |
82,660 | 4.22182 | 1.34352 | 1.29775 | 3.8849 | 71.82 | -0.2333 | -0.0005 | 0.2328 | 992.7383 | 0.13791 | -421.807474 | -421.800587 | -421.799643 | -421.838577 | 27.957 | OC1C2CC3C1C2C3=O | O=C1C2CC3C(O)C2C13 | false | CC1C2CC3C(C)C2C13 | O=C1C2CC3CC2C13 | 124.139 | 29.5908 | -0.1879 | 2 | 1 |
28,804 | 3.3402 | 1.63977 | 1.12037 | 3.4652 | 66.87 | -0.1848 | 0.0574 | 0.2422 | 1,010.5159 | 0.115856 | -453.971805 | -453.964763 | -453.963819 | -454.003357 | 26.816 | OC1=NC=C2OCCN12 | Oc1ncc2n1CCO2 | false | CC1CCC2CCCC12 | c1ncn2c1OCC2 | 126.115 | 29.3868 | -0.0189 | 4 | 1 |
127,325 | 3.40584 | 1.78818 | 1.18152 | 5.9791 | 72.95 | -0.2079 | 0.0067 | 0.2146 | 977.8208 | 0.115592 | -413.006027 | -412.998858 | -412.997914 | -413.038098 | 26.611 | CN1C=CN2C=NN=C12 | Cn1ccn2cnnc12 | false | CC1CCC2CCCC12 | c1cn2cnnc2[nH]1 | 122.131 | 31.958 | 0.0678 | 4 | 0 |
60,280 | 3.80554 | 0.83188 | 0.80241 | 2.0059 | 75.56 | -0.2549 | 0.0788 | 0.3336 | 1,526.5696 | 0.181666 | -461.363097 | -461.353295 | -461.352351 | -461.399434 | 35.009 | CC(O)CC1OCCO1 | CC(O)CC1OCCO1 | true | CC(C)CC1CCCC1 | C1COCO1 | 132.159 | 31.9898 | 0.1302 | 3 | 1 |
31,819 | 4.53845 | 0.98058 | 0.8577 | 2.9877 | 83.3 | -0.2244 | -0.0198 | 0.2046 | 1,363.6997 | 0.148875 | -402.017821 | -402.00946 | -402.008515 | -402.05131 | 31.61 | CCC1=NC=C(O)C=C1 | CCc1ccc(O)cn1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 123.155 | 35.2798 | 1.3496 | 2 | 1 |
128,082 | 4.66568 | 1.07101 | 0.88191 | 5.9851 | 68.26 | -0.2645 | -0.0319 | 0.2326 | 1,250.759 | 0.113969 | -450.169261 | -450.160903 | -450.159959 | -450.203494 | 28.778 | CNC(=O)N1C=NN=C1 | CNC(=O)n1cnnc1 | false | CCC(C)C1CCCC1 | c1nnc[nH]1 | 126.119 | 29.8757 | -0.5344 | 4 | 1 |
105,031 | 2.501 | 1.23309 | 0.98427 | 2.5927 | 75.35 | -0.2523 | -0.0341 | 0.2182 | 1,270.1071 | 0.168974 | -440.266978 | -440.257213 | -440.256269 | -440.302104 | 35.769 | CCC1(CN1)C(O)C=O | CCC1(C(O)C=O)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 129.159 | 33.0955 | -0.7018 | 3 | 2 |
62,411 | 2.4634 | 1.52211 | 1.38701 | 5.4426 | 69.78 | -0.2689 | -0.0424 | 0.2265 | 999.8382 | 0.111804 | -416.794966 | -416.786806 | -416.785862 | -416.827655 | 29.886 | CC1(C#N)C2CN2C1=O | CC1(C#N)C(=O)N2CC21 | false | CCC1(C)C(C)C2CC21 | O=C1CC2CN12 | 122.127 | 29.221 | -0.25932 | 2 | 0 |
39,577 | 2.56279 | 1.98163 | 1.58285 | 1.2228 | 80.03 | -0.2421 | 0.0231 | 0.2652 | 933.0719 | 0.162831 | -385.91124 | -385.904458 | -385.903514 | -385.941973 | 28.541 | C1C=CC2CC=CC1O2 | C1=CC2CC=CC(C1)O2 | false | C1CC2CCCC(C1)C2 | C1=CC2CC=CC(C1)O2 | 122.167 | 36.175 | 1.66 | 1 | 0 |
2,883 | 6.56552 | 1.91412 | 1.60177 | 4.302 | 62.75 | -0.2647 | 0.0006 | 0.2654 | 755.4208 | 0.11541 | -287.469473 | -287.463234 | -287.46229 | -287.499782 | 22.858 | N#CC1CCC=C1 | N#CC1C=CCC1 | false | CCC1CCCC1 | C1=CCCC1 | 93.129 | 27.477 | 1.47618 | 1 | 0 |
63,358 | 2.62937 | 1.50664 | 1.21065 | 4.307 | 74.42 | -0.2252 | 0.002 | 0.2272 | 1,086.605 | 0.147279 | -439.14998 | -439.14133 | -439.140386 | -439.183114 | 33.103 | CC1(C)OC(=O)NC=C1 | CC1(C)C=CNC(=O)O1 | false | CC1CCCC(C)(C)C1 | O=C1NC=CCO1 | 127.143 | 32.8357 | 1.0185 | 2 | 1 |
129,657 | 2.37646 | 1.90692 | 1.06116 | 6.2591 | 70.97 | -0.2142 | -0.0551 | 0.1591 | 1,036.758 | 0.102225 | -470.01739 | -470.009617 | -470.008673 | -470.049387 | 29.754 | NC1=C(N)C(=O)ON=C1 | Nc1cnoc(=O)c1N | false | CC1CCCC(C)C1C | O=c1cccno1 | 127.103 | 31.5978 | -0.8008 | 5 | 2 |
131,893 | 2.82298 | 1.64723 | 1.04692 | 4.9194 | 64.48 | -0.2739 | -0.0809 | 0.1929 | 1,039.1317 | 0.088671 | -489.835631 | -489.827856 | -489.826912 | -489.872579 | 26.545 | CC1=C(N=CO1)N(=O)=O | Cc1ocnc1[N+](=O)[O-] | false | CC(C)C1CCCC1C | c1cocn1 | 128.087 | 27.8944 | 0.89122 | 4 | 0 |
2,454 | 5.54162 | 2.48999 | 2.02966 | 3.9632 | 56.71 | -0.2395 | -0.0132 | 0.2263 | 644.1789 | 0.114987 | -324.58309 | -324.577341 | -324.576397 | -324.612718 | 22.202 | O=C1CC2NC2C1 | O=C1CC2NC2C1 | true | CC1CC2CC2C1 | O=C1CC2NC2C1 | 97.117 | 24.9527 | -0.3103 | 2 | 1 |
25,277 | 3.36535 | 1.77487 | 1.17057 | 2.2409 | 68.19 | -0.2378 | -0.0151 | 0.2227 | 958.1325 | 0.104891 | -432.949158 | -432.942397 | -432.941452 | -432.98076 | 25.268 | O=C1NCC2=NC=CN12 | O=C1NCc2nccn21 | false | CC1CCC2CCCC12 | O=C1NCc2nccn21 | 123.115 | 29.8607 | -0.0456 | 3 | 1 |
71,715 | 2.36253 | 2.07344 | 1.76945 | 1.1857 | 74.08 | -0.2186 | 0.0641 | 0.2828 | 892.0411 | 0.147729 | -401.863756 | -401.85641 | -401.855466 | -401.894916 | 30.077 | CC12CC3N4C1C4C23O | CC12CC3N4C1C4C32O | false | CC12CC3C4C1C4C32C | C1C2C3C1N1C2C31 | 123.155 | 30.8768 | -0.4239 | 2 | 1 |
23,636 | 4.00691 | 1.85257 | 1.26685 | 3.829 | 56.25 | -0.247 | -0.0603 | 0.1867 | 834.715 | 0.07222 | -442.560089 | -442.554095 | -442.553151 | -442.590405 | 22.518 | FC1=CC(=O)OC=C1 | O=c1cc(F)cco1 | false | CC1CCCC(C)C1 | O=c1cccco1 | 114.075 | 24.936 | 0.7789 | 2 | 0 |
87,433 | 4.20988 | 1.23161 | 1.12253 | 1.7651 | 84.75 | -0.2235 | 0.0835 | 0.307 | 1,161.5704 | 0.171119 | -365.891818 | -365.884143 | -365.883199 | -365.92377 | 30.865 | CC1CC11C2C3CN2C13 | CC1CC12C1C3CN1C32 | false | CC1CC12C1C3CC1C32 | C1C2C3N1C2C31CC1 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
8,674 | 2.27656 | 1.72413 | 1.37471 | 1.2513 | 76.54 | -0.2601 | 0.0513 | 0.3114 | 1,042.6573 | 0.173713 | -348.97296 | -348.962824 | -348.961879 | -349.007295 | 37.049 | CCC(C)(CO)C#C | C#CC(C)(CC)CO | false | CCC(C)(CC)CC | 112.172 | 34.3168 | 1.0282 | 1 | 1 | |
126,215 | 1.86987 | 1.63626 | 0.96191 | 2.8192 | 71.23 | -0.2604 | -0.037 | 0.2235 | 1,225.2102 | 0.134986 | -455.127866 | -455.118833 | -455.117889 | -455.162732 | 31.871 | CCC1=C(CO)N=NO1 | CCc1onnc1CO | false | CCC1CCCC1CC | c1conn1 | 128.131 | 29.5988 | 0.1243 | 4 | 1 |
28,189 | 4.99481 | 1.22313 | 0.98853 | 1.2998 | 78.16 | -0.1659 | 0.0136 | 0.1795 | 1,137.0937 | 0.126231 | -400.785119 | -400.777628 | -400.776684 | -400.816732 | 29.467 | OC1=CC2=C(CC=C2)N1 | Oc1cc2c([nH]1)CC=C2 | false | CC1CC2CCCC2C1 | C1=Cc2cc[nH]c2C1 | 121.139 | 35.1955 | 1.2896 | 1 | 2 |
46,849 | 2.59541 | 1.80986 | 1.16328 | 4.3077 | 74.28 | -0.2427 | -0.0646 | 0.1781 | 1,030.8596 | 0.13801 | -418.011064 | -418.00363 | -418.002686 | -418.043079 | 28.935 | N=C1N2CC2CCC1=O | N=C1C(=O)CCC2CN12 | false | CC1CCC2CC2C1C | N=C1C(=O)CCC2CN12 | 124.143 | 32.4617 | 0.01077 | 2 | 1 |
100,376 | 2.10252 | 1.18533 | 1.04345 | 4.2335 | 78.7 | -0.2721 | 0.0037 | 0.2758 | 1,283.6106 | 0.154538 | -423.015629 | -423.005112 | -423.004168 | -423.051081 | 37.703 | CCC(C)(OC=O)C#C | C#CC(C)(CC)OC=O | false | CCCC(C)(CC)CC | 126.155 | 34.678 | 0.9613 | 2 | 0 | |
106,985 | 2.91381 | 1.24874 | 1.00474 | 2.9341 | 83.66 | -0.2315 | -0.0066 | 0.225 | 1,278.3435 | 0.181289 | -387.096018 | -387.086506 | -387.085562 | -387.130422 | 35.336 | CCC12CC1C(C)C2=O | CCC12CC1C(C)C2=O | true | CCC12CC1C(C)C2C | O=C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
51,298 | 3.20177 | 1.09426 | 0.89241 | 3.7759 | 74.75 | -0.2422 | -0.0409 | 0.2013 | 1,270.2197 | 0.124039 | -437.920213 | -437.911938 | -437.910994 | -437.954252 | 29.556 | N=C1OCC=C1CC=O | N=C1OCC=C1CC=O | true | CCCC1CCCC1C | N=C1C=CCO1 | 125.127 | 32.4427 | 0.50927 | 3 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.