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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
105,266 | 1.98587 | 1.45413 | 1.07943 | 1.0304 | 86.12 | -0.2395 | 0.0905 | 0.33 | 1,280.8228 | 0.203983 | -388.254191 | -388.24408 | -388.243136 | -388.289373 | 37.741 | COC1(CC1C)C1CC1 | COC1(C2CC2)CC1C | false | CCC1(C2CC2)CC1C | C1CC1C1CC1 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
86,866 | 3.35885 | 1.10072 | 0.86393 | 3.8679 | 74.31 | -0.25 | -0.035 | 0.2151 | 1,309.4988 | 0.147331 | -439.143235 | -439.13442 | -439.133475 | -439.177438 | 31.761 | CC1CN(CC1=O)C=O | CC1CN(C=O)CC1=O | false | CCC1CC(C)C(C)C1 | O=C1CCNC1 | 127.143 | 31.808 | -0.3364 | 2 | 0 |
97,816 | 4.94826 | 0.69704 | 0.66377 | 1.6389 | 85.88 | -0.2361 | 0.0488 | 0.2849 | 1,756.4607 | 0.158055 | -385.825251 | -385.816089 | -385.815145 | -385.861169 | 33.001 | CCC#CC1CC2OC12 | CCC#CC1CC2OC12 | true | CCCCC1CC2CC12 | C1CC2OC12 | 122.167 | 34.835 | 1.1871 | 1 | 0 |
46,810 | 2.71488 | 1.67847 | 1.1954 | 5.1023 | 68.55 | -0.273 | -0.0193 | 0.2538 | 993.2083 | 0.102814 | -432.861421 | -432.854161 | -432.853217 | -432.893295 | 27.191 | N=C1OCC2NC12C#N | N#CC12NC1COC2=N | false | CCC12CC1CCC2C | N=C1OCC2NC12 | 123.115 | 28.9464 | -0.77195 | 4 | 2 |
15,327 | 3.25123 | 1.30277 | 0.98956 | 2.1408 | 72.96 | -0.2459 | 0.0094 | 0.2552 | 1,162.1806 | 0.103668 | -345.316772 | -345.308049 | -345.307105 | -345.352048 | 29.841 | CC#CC1OC1C#C | C#CC1OC1C#CC | false | CCCC1CC1CC | C1CO1 | 106.124 | 30.944 | 0.4103 | 1 | 0 |
84,033 | 2.69012 | 1.40375 | 1.14966 | 2.201 | 77.87 | -0.2505 | 0.0763 | 0.3268 | 1,152.6856 | 0.185005 | -424.208359 | -424.200267 | -424.199323 | -424.240701 | 32.124 | CC1C2COCOCC12 | CC1C2COCOCC12 | true | CC1C2CCCCCC12 | C1OCC2CC2CO1 | 128.171 | 32.915 | 0.8728 | 2 | 0 |
73,715 | 2.8117 | 1.95689 | 1.3589 | 1.4059 | 66.98 | -0.253 | 0.0605 | 0.3135 | 927.6188 | 0.137211 | -458.891779 | -458.885032 | -458.884088 | -458.922562 | 27.93 | OC12COCC3C1OC23 | OC12COCC3C1OC32 | false | CC12CCCC3C1CC32 | C1OCC2C3OC2C13 | 128.127 | 27.9198 | -0.8551 | 3 | 1 |
6,858 | 3.07483 | 1.76597 | 1.55728 | 1.2091 | 77.61 | -0.2401 | 0.0793 | 0.3194 | 972.7054 | 0.201118 | -350.22997 | -350.221674 | -350.22073 | -350.261781 | 33.187 | CC1(C)CCCCO1 | CC1(C)CCCCO1 | true | CC1(C)CCCCC1 | C1CCOCC1 | 114.188 | 33.882 | 1.9655 | 1 | 0 |
103,032 | 2.37385 | 1.78393 | 1.20921 | 3.5413 | 76.62 | -0.2798 | 0.0226 | 0.3024 | 1,056.0669 | 0.147715 | -401.897382 | -401.889188 | -401.888243 | -401.930141 | 31.059 | COC1(C#N)C2CC1C2 | COC1(C#N)C2CC1C2 | true | CCC1(CC)C2CC1C2 | C1C2CC1C2 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
52,346 | 7.44108 | 0.43049 | 0.41387 | 1.9961 | 93.15 | -0.247 | -0.032 | 0.2151 | 2,461.7695 | 0.132262 | -384.649131 | -384.638956 | -384.638012 | -384.685878 | 34.953 | O=CCCCC#CC#C | C#CC#CCCCC=O | false | CCCCCCCCC | 120.151 | 36.524 | 0.9922 | 1 | 0 | |
105,365 | 2.91221 | 0.99667 | 0.82886 | 1.583 | 85.65 | -0.256 | 0.0886 | 0.3446 | 1,492.8343 | 0.204618 | -388.262998 | -388.253155 | -388.252211 | -388.298368 | 36.876 | CCC1(CC2CC2)CO1 | CCC1(CC2CC2)CO1 | true | CCC1(CC2CC2)CC1 | C1CC1CC1CO1 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
116,197 | 2.15431 | 1.47196 | 1.14078 | 0.3286 | 81.5 | -0.2473 | 0.0726 | 0.3199 | 1,222.7747 | 0.204506 | -425.436299 | -425.4261 | -425.425156 | -425.471357 | 38.083 | COC1CCCC1(C)O | COC1CCCC1(C)O | true | CCC1CCCC1(C)C | C1CCCC1 | 130.187 | 35.2718 | 0.9363 | 2 | 1 |
93,228 | 2.51912 | 1.32983 | 0.94637 | 2.4562 | 82.94 | -0.2095 | -0.0133 | 0.1963 | 1,304.3062 | 0.194803 | -404.384464 | -404.375122 | -404.374178 | -404.418362 | 35.742 | CC1CCC(=O)C(C)N1 | CC1CCC(=O)C(C)N1 | true | CC1CCC(C)C(C)C1 | O=C1CCCNC1 | 127.187 | 36.3007 | 0.7159 | 2 | 1 |
6,954 | 2.58062 | 2.23713 | 1.64458 | 2.8676 | 71.79 | -0.2541 | 0.0336 | 0.2877 | 889.931 | 0.166204 | -365.097306 | -365.089208 | -365.088264 | -365.129298 | 30.937 | CC1(C)CCOC1=N | CC1(C)CCOC1=N | true | CC1CCCC1(C)C | N=C1CCCO1 | 113.16 | 32.0767 | 1.41017 | 2 | 1 |
120,205 | 3.58639 | 0.84654 | 0.77098 | 2.3315 | 79.5 | -0.2595 | 0.0783 | 0.3378 | 1,525.5733 | 0.182563 | -424.160716 | -424.151612 | -424.150668 | -424.195082 | 34.5 | OCCC1C2CC1C2O | OCCC1C2CC1C2O | true | CCCC1C2CC1C2C | C1C2CC1C2 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
12,577 | 3.10803 | 2.0447 | 1.26224 | 4.9768 | 68.66 | -0.2624 | -0.03 | 0.2324 | 943.3596 | 0.129806 | -383.809397 | -383.801304 | -383.800359 | -383.842098 | 28.666 | CC1=C(C)C(=O)OC1 | CC1=C(C)C(=O)OC1 | true | CC1CCC(C)C1C | O=C1C=CCO1 | 112.128 | 29.333 | 0.8796 | 2 | 0 |
50,283 | 2.75163 | 1.24977 | 0.99427 | 3.433 | 67.91 | -0.2566 | -0.0571 | 0.1995 | 1,164.9959 | 0.109672 | -457.73068 | -457.722372 | -457.721428 | -457.764531 | 29.271 | O=CC1CC2OC12C=O | O=CC1CC2OC12C=O | true | CCC1CC2CC12CC | C1CC2OC12 | 126.111 | 27.839 | -0.4583 | 3 | 0 |
28,252 | 4.84418 | 1.16748 | 0.95199 | 2.644 | 72.13 | -0.1806 | 0.0566 | 0.2372 | 1,166.3315 | 0.126054 | -437.903569 | -437.895677 | -437.894733 | -437.936116 | 29.308 | OC1=CC2=C(COC2)N1 | Oc1cc2c([nH]1)COC2 | false | CC1CC2CCCC2C1 | c1cc2c([nH]1)COC2 | 125.127 | 30.9505 | 0.7505 | 2 | 2 |
45,114 | 2.93946 | 1.67752 | 1.1467 | 3.439 | 72.53 | -0.2326 | -0.0361 | 0.1965 | 1,030.2917 | 0.126426 | -434.056713 | -434.049199 | -434.048254 | -434.089393 | 29.006 | N=C1NC2CC2OC1=N | N=C1NC2CC2OC1=N | true | CC1CC2CC2CC1C | N=C1NC2CC2OC1=N | 125.131 | 31.8671 | -0.29836 | 3 | 3 |
40,862 | 3.74387 | 1.42886 | 1.31361 | 0.2896 | 85.32 | -0.2393 | 0.0894 | 0.3287 | 1,058.5676 | 0.184616 | -349.892333 | -349.885169 | -349.884224 | -349.923685 | 30.115 | C1CC2(C1)C1C3CC2C13 | C1CC2(C1)C1CC3C1C32 | false | C1CC2(C1)C1CC3C1C32 | C1CC2(C1)C1CC3C1C32 | 120.195 | 34.861 | 2.0524 | 0 | 0 |
98,018 | 4.38621 | 0.58809 | 0.54976 | 3.3876 | 77.94 | -0.2722 | -0.0664 | 0.2059 | 1,978.908 | 0.132147 | -458.941492 | -458.931038 | -458.930094 | -458.978756 | 35.851 | CC(O)C#CC(=O)CO | CC(O)C#CC(=O)CO | true | CCC(C)CCC(C)C | 128.127 | 31.5496 | -1.068 | 3 | 2 | |
16,243 | 2.95896 | 1.99901 | 1.55827 | 1.5364 | 74.06 | -0.241 | 0.0866 | 0.3276 | 917.3878 | 0.17799 | -348.997352 | -348.989446 | -348.988502 | -349.029647 | 30.245 | CC1COCC11CC1 | CC1COCC12CC2 | false | CC1CCCC12CC2 | C1CC2(CC2)CO1 | 112.172 | 31.65 | 1.4329 | 1 | 0 |
89,447 | 2.30324 | 1.67239 | 1.21799 | 0.1275 | 90.25 | -0.2327 | 0.0267 | 0.2594 | 1,152.0197 | 0.206615 | -351.170263 | -351.161589 | -351.160645 | -351.203001 | 34.927 | CC1CC2(C)CC=CC12 | CC1CC2(C)CC=CC12 | true | CC1CC2(C)CCCC12 | C1=CC2CCC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
52,798 | 1.90643 | 1.26497 | 0.84715 | 1.6842 | 88.5 | -0.2334 | 0.0287 | 0.2621 | 1,417.9803 | 0.144044 | -364.729139 | -364.718801 | -364.717857 | -364.766543 | 36.608 | CC#CC1(C)NC1C#C | C#CC1NC1(C)C#CC | false | CCCC1(C)CC1CC | C1CN1 | 119.167 | 37.6117 | 0.3734 | 1 | 1 |
24,774 | 4.19059 | 1.3795 | 1.05172 | 6.7157 | 82.67 | -0.1987 | -0.0192 | 0.1795 | 1,093.4135 | 0.127728 | -396.944802 | -396.937668 | -396.936724 | -396.976859 | 27.08 | N=C1C=C2CCN2C=N1 | N=c1cc2n(cn1)CC2 | false | CC1CCC2CCC2C1 | N=c1cc2n(cn1)CC2 | 121.143 | 31.7857 | -0.08133 | 3 | 1 |
26,941 | 2.91648 | 1.36555 | 0.98478 | 1.3645 | 78.51 | -0.2174 | 0.0157 | 0.2331 | 1,191.1576 | 0.14868 | -401.952839 | -401.944513 | -401.943569 | -401.986398 | 30.823 | CC1=C(C=CO1)C1CN1 | Cc1occc1C1CN1 | false | CC1CCCC1C1CC1 | c1cc(C2CN2)co1 | 123.155 | 34.1887 | 1.23232 | 2 | 1 |
14,504 | 3.86071 | 2.07036 | 1.58149 | 3.9633 | 58.75 | -0.2684 | 0.0072 | 0.2756 | 777.6468 | 0.094629 | -398.527697 | -398.52094 | -398.519996 | -398.558397 | 25.617 | OC1(C#N)C2CC1O2 | N#CC1(O)C2CC1O2 | false | CCC1(C)C2CC1C2 | C1C2CC1O2 | 111.1 | 23.8408 | -0.58782 | 3 | 1 |
10,815 | 4.97711 | 1.52554 | 1.21822 | 4.9899 | 67.62 | -0.2622 | -0.0461 | 0.2161 | 970.2162 | 0.131475 | -383.789518 | -383.782269 | -383.781324 | -383.821021 | 27.157 | CC1COC(=O)C=C1 | CC1C=CC(=O)OC1 | false | CC1CCC(C)CC1 | O=C1C=CCCO1 | 112.128 | 29.263 | 0.7355 | 2 | 0 |
79,013 | 3.69687 | 1.72128 | 1.55689 | 1.6177 | 80.58 | -0.2312 | 0.0981 | 0.3293 | 935.7776 | 0.174893 | -365.992752 | -365.986235 | -365.98529 | -366.023214 | 27.985 | CC1C2C3C4CC2C1N34 | CC1C2C3CC4C2N4C13 | false | CC1C2C3CC4C2C4C13 | C1C2C3CC4C2N4C13 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
22,193 | 1.62472 | 1.16685 | 0.69052 | 0.0832 | 84.33 | -0.2454 | 0.0135 | 0.2588 | 1,627.0177 | 0.166916 | -403.082657 | -403.071891 | -403.070947 | -403.119484 | 38.526 | CCCC(CC#C)=NO | C#CCC(CCC)=NO | false | CCCC(CC)CCC | 125.171 | 37.5795 | 1.64 | 2 | 1 | |
42,251 | 3.13458 | 1.1025 | 0.97028 | 6.9153 | 71.96 | -0.2781 | -0.0817 | 0.1964 | 1,195.3547 | 0.087371 | -415.554906 | -415.546373 | -415.545428 | -415.589184 | 29.884 | O=C(C#C)C1NC1C#N | C#CC(=O)C1NC1C#N | false | CCC(C)C1CC1CC | C1CN1 | 120.111 | 30.1647 | -0.94732 | 3 | 1 |
64,676 | 3.41023 | 1.04739 | 0.96292 | 5.1757 | 69.15 | -0.2883 | -0.0048 | 0.2835 | 1,231.1306 | 0.12293 | -437.935444 | -437.926855 | -437.925911 | -437.969132 | 31.322 | CC1(CC#N)CC(=O)O1 | CC1(CC#N)CC(=O)O1 | true | CCCC1(C)CC(C)C1 | O=C1CCO1 | 125.127 | 29.344 | 0.60568 | 3 | 0 |
75,685 | 3.08246 | 1.29682 | 1.08124 | 1.8499 | 71.69 | -0.2516 | -0.0493 | 0.2023 | 1,117.7829 | 0.122691 | -437.886569 | -437.878029 | -437.877085 | -437.919994 | 30.541 | CN1C(=O)C2CC12C=O | CN1C(=O)C2CC21C=O | false | CCC12CC1C(C)C2C | O=C1NC2CC12 | 125.127 | 29.672 | -0.584 | 2 | 0 |
133,647 | 4.63553 | 0.62971 | 0.61897 | 1.9547 | 52.64 | -0.2689 | -0.0391 | 0.2298 | 1,679.7094 | 0.094012 | -605.320525 | -605.311179 | -605.310235 | -605.357031 | 30.679 | FC(F)(F)COCC=O | O=CCOCC(F)(F)F | false | CCCCCC(C)(C)C | 142.076 | 22.938 | 0.7642 | 2 | 0 | |
94,501 | 3.79986 | 0.81799 | 0.72746 | 6.5202 | 76.83 | -0.2765 | -0.052 | 0.2245 | 1,483.5789 | 0.099576 | -436.635543 | -436.626604 | -436.62566 | -436.67092 | 30.151 | OC1COC1C#CC#N | N#CC#CC1OCC1O | false | CCCCC1CCC1C | C1COC1 | 123.111 | 29.1358 | -0.72692 | 3 | 1 |
13,982 | 5.12593 | 1.20201 | 1.11433 | 1.1551 | 76.27 | -0.241 | 0.0886 | 0.3295 | 1,153.8503 | 0.176866 | -348.963976 | -348.955636 | -348.954692 | -348.997088 | 30.778 | COCC12CC1CC2 | COCC12CCC1C2 | false | CCCC12CCC1C2 | C1CC2CC12 | 112.172 | 31.65 | 1.4329 | 1 | 0 |
126,933 | 3.18561 | 1.00961 | 0.77891 | 4.1384 | 79.14 | -0.206 | 0.0064 | 0.2124 | 1,470.4974 | 0.158901 | -419.203392 | -419.194066 | -419.193122 | -419.238078 | 33.705 | CCNC1=CON=C1C | CCNc1conc1C | false | CCCC1CCCC1C | c1cnoc1 | 126.159 | 35.4037 | 1.41482 | 3 | 1 |
29,086 | 3.10291 | 1.45728 | 0.99772 | 6.4242 | 69.01 | -0.23 | -0.0552 | 0.1748 | 1,111.0633 | 0.100895 | -473.894957 | -473.887086 | -473.886142 | -473.927583 | 28.959 | CC1=CNC(=O)C(=O)O1 | Cc1c[nH]c(=O)c(=O)o1 | false | CC1CCC(C)C(C)C1 | O=c1[nH]ccoc1=O | 127.099 | 30.3357 | -0.36348 | 3 | 1 |
5,755 | 5.3723 | 2.18284 | 1.82438 | 3.4814 | 66.34 | -0.2185 | 0.006 | 0.2246 | 717.1098 | 0.110351 | -341.549408 | -341.543922 | -341.542978 | -341.578812 | 22.055 | C1C2C1C1=NC=CN21 | c1cn2c(n1)C1CC12 | false | C1CC2C(C1)C1CC21 | c1cn2c(n1)C1CC12 | 106.128 | 28.622 | 0.9251 | 2 | 0 |
4,244 | 4.07907 | 2.04033 | 1.36004 | 3.542 | 59.85 | -0.2514 | -0.0437 | 0.2077 | 814.952 | 0.087768 | -410.919789 | -410.913574 | -410.91263 | -410.950403 | 23.165 | N=C1NC(=O)NC=N1 | N=c1nc[nH]c(=O)[nH]1 | false | CC1CCCC(C)C1 | N=c1nc[nH]c(=O)[nH]1 | 112.092 | 25.0631 | -1.42253 | 3 | 3 |
49,369 | 2.53456 | 1.36936 | 0.96794 | 3.2969 | 70.25 | -0.2767 | -0.0463 | 0.2304 | 1,153.6042 | 0.100925 | -432.891836 | -432.883633 | -432.882688 | -432.925425 | 28.73 | N=C1CC(C#N)N1C=O | N#CC1CC(=N)N1C=O | false | CCC1CC(C)C1CC | N=C1CCN1 | 123.115 | 29.6477 | -0.28205 | 3 | 1 |
80,954 | 2.45538 | 1.38405 | 1.26292 | 4.6991 | 74.21 | -0.2665 | 0.0038 | 0.2703 | 1,087.8243 | 0.135518 | -417.941743 | -417.933329 | -417.932384 | -417.974519 | 31.869 | CC1N2CC1(O)C2C#N | CC1N2CC1(O)C2C#N | true | CCC1C2CC1(C)C2C | C1C2CN1C2 | 124.143 | 30.5188 | -0.67262 | 3 | 1 |
111,940 | 3.21172 | 1.26901 | 0.98112 | 5.8663 | 73.83 | -0.2387 | -0.0916 | 0.1471 | 1,189.2499 | 0.124042 | -437.941087 | -437.932608 | -437.931663 | -437.975098 | 30.437 | CCN1C=CC(=O)C1=O | CCN1C=CC(=O)C1=O | true | CCC1CCC(C)C1C | O=C1C=CNC1=O | 125.127 | 31.534 | -0.0687 | 2 | 0 |
43,330 | 2.61246 | 1.8645 | 1.2379 | 5.0024 | 65.11 | -0.2495 | -0.1077 | 0.1418 | 946.4943 | 0.089192 | -456.568915 | -456.561915 | -456.560971 | -456.600743 | 26.114 | O=C1C=CC2OC2C1=O | O=C1C=CC2OC2C1=O | true | CC1CCC2CC2C1C | O=C1C=CC2OC2C1=O | 124.095 | 27.815 | -0.5382 | 3 | 0 |
130,945 | 6.40801 | 0.70289 | 0.66628 | 4.9167 | 71.62 | -0.2464 | -0.0191 | 0.2273 | 1,601.0217 | 0.125324 | -434.103898 | -434.095553 | -434.094609 | -434.138731 | 28.835 | O=CCCC1=NNC=N1 | O=CCCc1nc[nH]n1 | false | CCCCC1CCCC1 | c1nc[nH]n1 | 125.131 | 30.7677 | -0.0638 | 3 | 1 |
11,730 | 4.5684 | 1.47234 | 1.2803 | 3.08 | 70.7 | -0.2567 | 0.0226 | 0.2793 | 993.1362 | 0.141857 | -363.843812 | -363.836166 | -363.835222 | -363.875835 | 28.866 | CCC12CC1C(=N)O2 | CCC12CC1C(=N)O2 | true | CCC12CC(C)C1C2 | N=C1OC2CC12 | 111.144 | 29.9407 | 1.16257 | 2 | 1 |
34,901 | 1.9717 | 1.9363 | 1.20124 | 2.0228 | 76.35 | -0.2498 | 0.0255 | 0.2753 | 1,038.6221 | 0.109742 | -383.371088 | -383.362845 | -383.361901 | -383.403991 | 31.193 | C#CC1C2OC2C1C#C | C#CC1C(C#C)C2OC12 | false | CCC1C(CC)C2CC12 | C1CC2OC12 | 118.135 | 33.307 | 0.2662 | 1 | 0 |
15,741 | 3.10258 | 2.00349 | 1.27493 | 1.5563 | 65.39 | -0.2424 | -0.0109 | 0.2315 | 915.9561 | 0.119694 | -395.980822 | -395.973148 | -395.972204 | -396.013239 | 27.409 | N=C(NC=O)N1CC1 | N=C(NC=O)N1CC1 | true | CCCC(C)C1CC1 | C1CN1 | 113.12 | 28.4994 | -1.01723 | 2 | 2 |
80,174 | 2.16327 | 1.62725 | 1.36773 | 2.7151 | 81.33 | -0.2367 | -0.0133 | 0.2234 | 1,088.3812 | 0.182626 | -387.11915 | -387.110336 | -387.109392 | -387.152265 | 34.096 | CC1C2CC(=O)C(C)C12 | CC1C(=O)CC2C(C)C12 | false | CC1CC2C(C)C2C1C | O=C1CC2CC2C1 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
118,326 | 2.51721 | 1.07166 | 0.8067 | 0.6137 | 79.25 | -0.2328 | -0.0085 | 0.2243 | 1,457.854 | 0.170994 | -436.512864 | -436.502895 | -436.501951 | -436.54829 | 36.333 | CCCN(C=O)C(N)=N | CCCN(C=O)C(=N)N | false | CCCC(CC)C(C)C | 129.163 | 34.9751 | -0.25173 | 2 | 2 | |
77,655 | 2.1362 | 1.55132 | 1.2384 | 3.8911 | 71.67 | -0.2343 | -0.0287 | 0.2056 | 1,083.9813 | 0.133337 | -458.920725 | -458.911895 | -458.91095 | -458.954013 | 32.597 | CC12COC1(C=O)C2O | CC12COC1(C=O)C2O | true | CCC12CCC1(C)C2C | C1OC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
80,003 | 2.82105 | 1.78581 | 1.58879 | 0.6265 | 75.91 | -0.2159 | -0.006 | 0.2099 | 923.6002 | 0.149128 | -401.846127 | -401.83937 | -401.838426 | -401.876661 | 29.126 | OC1C2C=CC11CCN21 | OC1C2C=CC13CCN23 | false | CC1C2CCC13CCC23 | C1=CC23CCN2C1C3 | 123.155 | 32.9888 | -0.2562 | 2 | 1 |
126,737 | 4.49934 | 0.88611 | 0.78709 | 1.4672 | 79.94 | -0.2294 | 0.0264 | 0.2558 | 1,484.9824 | 0.159883 | -419.226895 | -419.217588 | -419.216644 | -419.262428 | 33.174 | CCN1C=CC(CO)=N1 | CCn1ccc(CO)n1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 126.159 | 33.8238 | 0.3953 | 3 | 1 |
122,956 | 5.99562 | 0.47191 | 0.45333 | 2.3546 | 87.65 | -0.2499 | 0.07 | 0.3199 | 2,503.8801 | 0.225981 | -426.622893 | -426.610979 | -426.610035 | -426.661082 | 41.647 | CCC(O)CCCOC | CCC(O)CCCOC | true | CCCCCC(C)CC | 132.203 | 37.4078 | 1.1839 | 2 | 1 | |
2,866 | 6.2489 | 1.33991 | 1.27851 | 1.4757 | 56.97 | -0.2542 | 0.0648 | 0.319 | 947.205 | 0.137167 | -362.870426 | -362.86265 | -362.861706 | -362.902952 | 27.619 | OCC1NC1CO | OCC1NC1CO | true | CCC1CC1CC | C1CN1 | 103.121 | 24.8833 | -1.6886 | 3 | 3 |
51,134 | 4.48121 | 1.04763 | 0.94898 | 1.0725 | 68.92 | -0.2508 | -0.03 | 0.2208 | 1,205.3558 | 0.123686 | -437.886433 | -437.878557 | -437.877613 | -437.920041 | 28.708 | O=CCC12CC1N=CO2 | O=CCC12CC1N=CO2 | true | CCCC12CCCC1C2 | C1=NC2CC2O1 | 125.127 | 31.394 | 0.145 | 3 | 0 |
95,570 | 2.55387 | 1.71053 | 1.11085 | 3.7969 | 70.64 | -0.2483 | 0.0011 | 0.2495 | 1,073.008 | 0.137101 | -455.182635 | -455.174249 | -455.173305 | -455.216207 | 30.146 | CN1CCN=COC1=O | CN1CCN=COC1=O | true | CC1CCCCCC1C | O=C1NCCN=CO1 | 128.131 | 32.47 | 0.0967 | 3 | 0 |
129,748 | 3.51256 | 1.14871 | 0.88162 | 2.2848 | 60.97 | -0.2342 | -0.0516 | 0.1825 | 1,191.3116 | 0.075865 | -505.920267 | -505.912121 | -505.911177 | -505.954287 | 27.853 | NC1=C(OC=O)ON=N1 | Nc1nnoc1OC=O | false | CCCC1CCCC1C | c1conn1 | 129.075 | 25.4024 | -0.813 | 6 | 1 |
27,325 | 3.3352 | 1.36678 | 0.97125 | 4.5898 | 73.94 | -0.203 | -0.0137 | 0.1893 | 1,136.7785 | 0.114313 | -453.997549 | -453.989633 | -453.988688 | -454.029532 | 31.05 | NC1=CC(=O)C(N)=CO1 | Nc1cc(=O)c(N)co1 | false | CC1CCC(C)C(C)C1 | O=c1ccocc1 | 126.115 | 33.8028 | -0.1958 | 4 | 2 |
51,649 | 3.94812 | 0.97244 | 0.92742 | 4.3693 | 76.12 | -0.216 | -0.017 | 0.199 | 1,304.4691 | 0.160018 | -419.177351 | -419.169039 | -419.168094 | -419.211371 | 30.841 | O=CCN1CC2NC2C1 | O=CCN1CC2NC2C1 | true | CCCC1CC2CC2C1 | C1NCC2NC12 | 126.159 | 33.2157 | -1.1587 | 3 | 1 |
95,361 | 2.99647 | 1.52728 | 1.10998 | 1.9023 | 77.21 | -0.2387 | 0.0049 | 0.2435 | 1,109.003 | 0.160441 | -423.025185 | -423.017276 | -423.016332 | -423.057792 | 30.248 | CC1OCC2OCC=C12 | CC1OCC2OCC=C12 | true | CC1CCC2CCCC12 | C1=C2COCC2OC1 | 126.155 | 33.237 | 0.7303 | 2 | 0 |
132,895 | 3.07757 | 1.36439 | 0.9453 | 3.4281 | 57.98 | -0.2427 | -0.0734 | 0.1693 | 1,063.6106 | 0.064134 | -541.788499 | -541.781686 | -541.780742 | -541.820062 | 25.418 | FC1=COC(=O)C(F)=C1 | O=c1occ(F)cc1F | false | CC1CCC(C)C(C)C1 | O=c1cccco1 | 132.065 | 24.894 | 0.918 | 2 | 0 |
26,011 | 4.45958 | 0.91881 | 0.88083 | 5.5711 | 75.09 | -0.2119 | 0.0331 | 0.2449 | 1,325.1376 | 0.137486 | -418.081052 | -418.07234 | -418.071396 | -418.116335 | 31.951 | NC(=O)CC1=CNC=C1 | NC(=O)Cc1cc[nH]c1 | false | CC(C)CC1CCCC1 | c1cc[nH]c1 | 124.143 | 33.6911 | 0.0425 | 1 | 2 |
110,725 | 2.32502 | 1.42146 | 1.13173 | 1.1936 | 83.29 | -0.2207 | 0.0185 | 0.2392 | 1,198.8009 | 0.182379 | -387.088544 | -387.079685 | -387.078741 | -387.121887 | 34.693 | CCC1C2C=CCC12O | CCC1C2C=CCC21O | false | CCC1C2CCCC12C | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
33,289 | 6.19885 | 0.70886 | 0.70886 | 5.5378 | 92.04 | -0.2792 | -0.0418 | 0.2373 | 1,577.1485 | 0.125884 | -363.554726 | -363.547151 | -363.546207 | -363.587455 | 28.721 | N#CC#CC12CC(C1)C2 | N#CC#CC12CC(C1)C2 | true | CCCCC12CC(C1)C2 | C1C2CC1C2 | 117.151 | 33.163 | 1.31348 | 1 | 0 |
56,661 | 2.02992 | 1.58216 | 1.13674 | 3.227 | 68.46 | -0.2647 | 0.021 | 0.2857 | 1,114.93 | 0.134818 | -455.120992 | -455.111534 | -455.11059 | -455.155132 | 35.042 | NC(C#N)C1(O)CC1O | N#CC(N)C1(O)CC1O | false | CCC(C)C1(C)CC1C | C1CC1 | 128.131 | 29.162 | -1.66702 | 4 | 3 |
78,082 | 3.22162 | 1.36652 | 1.14308 | 4.9257 | 69.66 | -0.2586 | -0.001 | 0.2575 | 1,078.7982 | 0.122543 | -437.846528 | -437.837975 | -437.837031 | -437.879468 | 31.625 | CC12OC(C#N)C1C2O | CC12OC(C#N)C1C2O | true | CCC1CC2(C)C(C)C12 | C1OC2CC12 | 125.127 | 28.3878 | -0.34182 | 3 | 1 |
80,880 | 2.28373 | 1.99328 | 1.56292 | 3.5044 | 66.64 | -0.2429 | 0.0526 | 0.2955 | 924.3148 | 0.134865 | -458.897796 | -458.890113 | -458.889169 | -458.929521 | 30.263 | CC12OC(C3OC13)C2O | CC12OC(C3OC31)C2O | false | CC1C2CC1(C)C1CC21 | C1C2OC1C1OC21 | 128.127 | 27.9458 | -0.7142 | 3 | 1 |
46,239 | 2.80754 | 1.36558 | 1.0767 | 4.9101 | 73.83 | -0.2423 | 0.0104 | 0.2526 | 1,112.5925 | 0.111504 | -416.752747 | -416.744274 | -416.74333 | -416.786313 | 30.865 | O=C1NCC11NC1C#C | C#CC1NC12CNC2=O | false | CCC1CC12CCC2C | O=C1NCC12CN2 | 122.127 | 31.4974 | -1.54 | 2 | 2 |
330 | 5.6601 | 2.84529 | 2.01169 | 2.5088 | 48.67 | -0.2798 | -0.003 | 0.2768 | 583.2106 | 0.072434 | -264.171923 | -264.165508 | -264.164564 | -264.201717 | 22.216 | NC(C#C)C#N | C#CC(N)C#N | false | CCC(C)CC | 80.09 | 22.4214 | -0.52952 | 2 | 1 | |
41,287 | 2.95807 | 2.10822 | 1.83902 | 2.1306 | 70.58 | -0.2386 | 0.059 | 0.2976 | 821.979 | 0.138053 | -421.729009 | -421.723057 | -421.722113 | -421.758873 | 25.896 | C1OC23CC4CC12OC34 | C1OC23CC4CC12OC43 | false | C1CC23CC4CC12CC43 | C1OC23CC4CC12OC43 | 124.139 | 29.011 | 0.3166 | 2 | 0 |
88,837 | 2.95773 | 1.09281 | 0.88243 | 3.0855 | 78.73 | -0.2363 | 0.0751 | 0.3114 | 1,356.6015 | 0.181596 | -424.186915 | -424.17744 | -424.176496 | -424.222356 | 34.918 | CC1OCC1C1CC1O | CC1OCC1C1CC1O | true | CC1CCC1C1CC1C | C1CC1C1COC1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
19,203 | 2.65392 | 2.61093 | 2.56995 | 1.5082 | 70.4 | -0.2335 | 0.0153 | 0.2488 | 731.5965 | 0.157889 | -347.816037 | -347.809937 | -347.808993 | -347.845849 | 25.404 | C1CC2OCC1C=C2 | C1=CC2CCC1CO2 | false | C1CC2CCC1CC2 | C1=CC2CCC1CO2 | 110.156 | 31.604 | 1.3514 | 1 | 0 |
84,000 | 2.20602 | 1.72643 | 1.45778 | 2.5694 | 70.52 | -0.2314 | 0.082 | 0.3133 | 1,015.0202 | 0.159411 | -460.140071 | -460.131626 | -460.130682 | -460.172668 | 32.448 | CC12COCOC1C2O | CC12COCOC1C2O | true | CC1C2CCCCC12C | C1OCC2CC2O1 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
3,582 | 4.78673 | 3.0539 | 2.53804 | 3.5373 | 55.88 | -0.2162 | 0.063 | 0.2792 | 575.8008 | 0.114735 | -324.477059 | -324.471696 | -324.470752 | -324.5058 | 22.169 | OC1C2C3NC3C12 | OC1C2C3NC3C12 | true | CC1C2C3CC3C12 | C1C2C1C1NC21 | 97.117 | 23.6985 | -1.0527 | 2 | 2 |
95,473 | 2.48706 | 1.6918 | 1.25507 | 1.6891 | 83.77 | -0.2333 | 0.0181 | 0.2514 | 1,082.7927 | 0.184393 | -387.082005 | -387.073924 | -387.07298 | -387.114182 | 32.101 | CC1CCC=C2COC12 | CC1CCC=C2COC21 | false | CC1CCCC2CCC12 | C1=C2COC2CCC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
116,089 | 2.74163 | 1.19949 | 0.88613 | 3.2383 | 81.73 | -0.2258 | 0.024 | 0.2498 | 1,350.2772 | 0.183957 | -420.41256 | -420.40359 | -420.402646 | -420.446566 | 33.603 | CCN1CCOC(=N)C1 | CCN1CCOC(=N)C1 | true | CCC1CCCC(C)C1 | N=C1CNCCO1 | 128.175 | 35.7927 | 0.31577 | 3 | 1 |
25,816 | 3.96939 | 1.13114 | 0.88418 | 6.7329 | 83.83 | -0.19 | -0.043 | 0.1471 | 1,230.4606 | 0.114064 | -454.004009 | -453.996006 | -453.995062 | -454.036459 | 30.802 | NC(=[NH2+])C1=CC=C([O-])O1 | NC(=[NH2+])c1ccc([O-])o1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 126.115 | 28.3758 | -2.1824 | 2 | 2 |
72,371 | 2.71823 | 1.64975 | 1.37994 | 2.7085 | 74.63 | -0.2323 | 0.0094 | 0.2417 | 983.9248 | 0.136665 | -418.006166 | -417.998106 | -417.997162 | -418.038789 | 30.981 | OC12CC=CC1NC2=N | N=C1NC2C=CCC12O | false | CC1CC2CCCC12C | N=C1NC2C=CCC12 | 124.143 | 33.3572 | -0.37353 | 2 | 3 |
73,654 | 2.45506 | 1.70712 | 1.43882 | 1.9314 | 68.87 | -0.2541 | 0.0178 | 0.272 | 975.2276 | 0.137763 | -455.138153 | -455.130336 | -455.129392 | -455.17043 | 29.812 | NC12COCC1OC2=N | N=C1OC2COCC12N | false | CC1CC2CCCC12C | N=C1OC2COCC12 | 128.131 | 30.3371 | -0.90983 | 4 | 2 |
129,025 | 3.7376 | 1.21562 | 0.91729 | 3.2113 | 74.39 | -0.2687 | -0.1131 | 0.1555 | 1,131.3597 | 0.063652 | -447.680963 | -447.672943 | -447.671999 | -447.715017 | 27.339 | N=C1C=C(ON=N1)C#N | N#Cc1cc(=N)nno1 | false | CCC1CCCC(C)C1 | N=c1cconn1 | 122.087 | 24.8677 | -0.57925 | 5 | 1 |
53,502 | 4.02237 | 0.63249 | 0.60705 | 1.5416 | 91.32 | -0.2377 | 0.0606 | 0.2983 | 1,959.8508 | 0.202125 | -388.2773 | -388.265433 | -388.264488 | -388.315917 | 41.626 | CC#CCC(C)C(C)O | CC#CCC(C)C(C)O | true | CCCCC(C)C(C)C | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
73,989 | 2.8936 | 1.64491 | 1.23503 | 0.8971 | 90.69 | -0.1957 | -0.0226 | 0.1731 | 1,092.8482 | 0.18174 | -349.868143 | -349.859849 | -349.858905 | -349.90029 | 33.415 | CC1=C2CC3C2C3(C)C1 | CC1=C2CC3C2C3(C)C1 | true | CC1CC2(C)C3CC1C32 | C1=C2CC3C(C1)C23 | 120.195 | 37.021 | 2.3626 | 0 | 0 |
88,163 | 2.30617 | 1.43104 | 1.0847 | 1.8246 | 81.78 | -0.2327 | 0.0716 | 0.3043 | 1,223.9633 | 0.195324 | -404.342399 | -404.333312 | -404.332368 | -404.376218 | 35.294 | CC1NC11CCCC1O | CC1NC12CCCC2O | false | CC1CCCC12CC2C | C1CCC2(C1)CN2 | 127.187 | 35.1865 | 0.2617 | 2 | 2 |
26,467 | 3.41653 | 1.31141 | 1.20153 | 4.1001 | 82.23 | -0.2138 | 0.0415 | 0.2553 | 1,117.442 | 0.160796 | -382.081527 | -382.073339 | -382.072395 | -382.114138 | 31.379 | CC1(C)CN2C=NC=C12 | CC1(C)Cn2cncc21 | false | CC1(C)CC2CCCC21 | c1ncn2c1CC2 | 122.171 | 35.253 | 1.1743 | 2 | 0 |
71,426 | 4.80486 | 1.16576 | 1.0642 | 2.2951 | 74.94 | -0.2272 | 0.0322 | 0.2594 | 1,114.6084 | 0.123246 | -400.620471 | -400.612861 | -400.611917 | -400.652232 | 30.306 | OC12CN3C1C2C3C#C | C#CC1C2C3N1CC23O | false | CCC1C2CC3(C)C1C23 | C1C2C3CN1C23 | 121.139 | 31.5548 | -0.9531 | 2 | 1 |
125,832 | 3.15263 | 1.40057 | 1.04268 | 3.4486 | 67.06 | -0.2866 | -0.0438 | 0.2428 | 1,096.8892 | 0.112033 | -453.886515 | -453.878696 | -453.877752 | -453.919492 | 28.136 | CC1=NON=C1C1CO1 | Cc1nonc1C1CO1 | false | CC1CCCC1C1CC1 | c1nonc1C1CO1 | 126.115 | 27.728 | 0.44932 | 4 | 0 |
11,831 | 3.15258 | 1.91944 | 1.55605 | 1.9839 | 67.57 | -0.2548 | 0.066 | 0.3209 | 892.2163 | 0.15296 | -384.908067 | -384.900149 | -384.899205 | -384.940074 | 30.311 | CC1CC2(CO2)C1O | CC1CC2(CO2)C1O | true | CC1CC2(CC2)C1C | C1CC2(C1)CO2 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
8,604 | 2.07731 | 2.07722 | 1.47452 | 0.4854 | 74.58 | -0.2652 | 0.0245 | 0.2896 | 936.0356 | 0.102155 | -308.1507 | -308.141739 | -308.140794 | -308.183503 | 33.169 | CC(C#C)(C#C)C#C | C#CC(C)(C#C)C#C | false | CCC(C)(CC)CC | 102.136 | 34.606 | 0.8923 | 0 | 0 | |
31,776 | 3.33493 | 1.20492 | 0.89506 | 3.8024 | 71.1 | -0.1922 | 0.0529 | 0.2451 | 1,244.7596 | 0.13583 | -455.174842 | -455.165369 | -455.164425 | -455.210515 | 32.863 | CN1C(CO)=CN=C1O | Cn1c(CO)cnc1O | false | CCC1CCC(C)C1C | c1c[nH]cn1 | 128.131 | 30.7956 | -0.382 | 4 | 2 |
103,160 | 1.94371 | 1.55772 | 1.27643 | 2.041 | 79.16 | -0.2228 | -0.0242 | 0.1986 | 1,162.0384 | 0.179161 | -424.229853 | -424.219616 | -424.218672 | -424.26482 | 37.395 | COC1(C)C(C)CC1=O | COC1(C)C(=O)CC1C | false | CCC1(C)C(C)CC1C | O=C1CCC1 | 128.171 | 34.202 | 1.0004 | 2 | 0 |
119,187 | 1.90837 | 1.22511 | 0.84426 | 0.7123 | 78.89 | -0.2582 | 0.0253 | 0.2835 | 1,409.3915 | 0.155232 | -422.96822 | -422.957809 | -422.956865 | -423.004004 | 37.243 | CC1OC1(CCO)C#C | C#CC1(CCO)OC1C | false | CCCC1(CC)CC1C | C1CO1 | 126.155 | 33.8138 | 0.1595 | 2 | 1 |
19,569 | 3.91846 | 2.06592 | 1.88803 | 1.7865 | 67.91 | -0.2351 | 0.0823 | 0.3174 | 777.6079 | 0.144667 | -363.803433 | -363.79721 | -363.796266 | -363.833474 | 25.42 | C1NC11C2CC1OC2 | C1OC2CC1C21CN1 | false | C1CC2CC1C21CC1 | C1OC2CC1C21CN1 | 111.144 | 28.5807 | -0.2529 | 2 | 1 |
98,969 | 5.15089 | 0.70942 | 0.63083 | 4.0965 | 75.24 | -0.2599 | -0.0229 | 0.2369 | 1,754.5664 | 0.157973 | -456.386412 | -456.376205 | -456.375261 | -456.422637 | 35.789 | CCC(=N)NC(=O)CO | CCC(=N)NC(=O)CO | true | CCC(C)CC(C)CC | 130.147 | 33.2462 | -0.51783 | 3 | 3 | |
31,977 | 4.86025 | 0.94271 | 0.83032 | 0.9416 | 72.83 | -0.214 | 0.0251 | 0.2391 | 1,398.7562 | 0.136162 | -455.161431 | -455.152455 | -455.151511 | -455.195844 | 31.494 | CNC1=CN=C(OC)O1 | CNc1cnc(OC)o1 | false | CCC1CCC(CC)C1 | c1cocn1 | 128.131 | 32.6017 | 0.7249 | 4 | 1 |
44,850 | 3.15955 | 1.62372 | 1.46052 | 2.9102 | 77.59 | -0.2278 | -0.0054 | 0.2224 | 963.1354 | 0.162938 | -385.913273 | -385.906692 | -385.905748 | -385.943985 | 28.117 | O=C1CC2CC1C1CC21 | O=C1CC2CC1C1CC21 | true | CC1CC2CC1C1CC21 | O=C1CC2CC1C1CC21 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
27,291 | 3.31338 | 1.57867 | 1.09446 | 3.8497 | 71.61 | -0.1787 | 0.0349 | 0.2136 | 1,050.1511 | 0.128415 | -434.091024 | -434.083853 | -434.082909 | -434.122577 | 27.807 | OC1=C2NCCN2C=N1 | Oc1ncn2c1NCC2 | false | CC1CCC2CCCC12 | c1ncn2c1NCC2 | 125.131 | 32.3815 | 0.0142 | 4 | 2 |
121,168 | 3.27301 | 0.89984 | 0.77359 | 1.1311 | 75.81 | -0.2451 | 0.0633 | 0.3084 | 1,496.4371 | 0.17023 | -440.225415 | -440.216035 | -440.215091 | -440.260412 | 33.961 | OCCC1OCC11CN1 | OCCC1OCC12CN2 | false | CCCC1CCC12CC2 | C1NC12COC2 | 129.159 | 32.1765 | -0.8904 | 3 | 2 |
83,596 | 2.35489 | 1.71576 | 1.28932 | 2.56 | 68.61 | -0.2337 | -0.0408 | 0.1928 | 1,024.6677 | 0.133765 | -458.937924 | -458.929119 | -458.928175 | -458.971482 | 31.982 | CC12OCC1C(O)C2=O | CC12OCC1C(O)C2=O | true | CC1C(C)C2(C)CCC12 | O=C1CC2COC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
80,937 | 2.47567 | 1.33881 | 1.24117 | 0.8437 | 82.64 | -0.2525 | 0.0448 | 0.2973 | 1,132.5399 | 0.157639 | -385.810275 | -385.80139 | -385.800445 | -385.843247 | 34.66 | CC12CC(C1O)C2C#C | C#CC1C2CC1(C)C2O | false | CCC1C2CC1(C)C2C | C1C2CC1C2 | 122.167 | 34.5438 | 0.6365 | 1 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.