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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
123,522 | 4.05683 | 1.78951 | 1.24176 | 1.8027 | 78.72 | -0.2238 | -0.0519 | 0.172 | 920.1092 | 0.106068 | -395.788789 | -395.783041 | -395.782097 | -395.818779 | 23.384 | C1=NN2C=CC=NC2=C1 | c1cnc2ccnn2c1 | false | C1CCC2CCCC2C1 | c1cnc2ccnn2c1 | 119.127 | 32.987 | 0.7293 | 3 | 0 |
54,884 | 2.80241 | 1.55612 | 1.01314 | 3.7805 | 68.47 | -0.2569 | -0.0383 | 0.2186 | 1,107.2215 | 0.11222 | -454.014436 | -454.006306 | -454.005362 | -454.047829 | 29.161 | CC(=O)N1C=NCC1=O | CC(=O)N1C=NCC1=O | true | CC(C)C1CCCC1C | O=C1CN=CN1 | 126.115 | 30.886 | -0.5966 | 3 | 0 |
53,240 | 3.20024 | 0.91072 | 0.82343 | 1.4761 | 86.59 | -0.2382 | 0.0128 | 0.2511 | 1,502.4673 | 0.157388 | -385.87137 | -385.861687 | -385.860743 | -385.907796 | 34.236 | CC#CC1OC(C)C=C1 | CC#CC1C=CC(C)O1 | false | CCCC1CCC(C)C1 | C1=CCOC1 | 122.167 | 36.925 | 1.3532 | 1 | 0 |
59,041 | 2.38639 | 1.1704 | 0.9893 | 0.2326 | 94.77 | -0.2246 | 0.0338 | 0.2583 | 1,400.3696 | 0.228956 | -352.386767 | -352.376555 | -352.37561 | -352.421944 | 38.777 | CC(C)C1=CCCC1C | CC(C)C1=CCCC1C | true | CC(C)C1CCCC1C | C1=CCCC1 | 124.227 | 41.319 | 2.9987 | 0 | 0 |
60,542 | 2.81971 | 1.21059 | 1.04922 | 1.233 | 77.71 | -0.2576 | 0.0753 | 0.3329 | 1,239.3443 | 0.18086 | -424.182062 | -424.172623 | -424.171679 | -424.216722 | 36.057 | CC(C1CO1)C1(O)CC1 | CC(C1CO1)C1(O)CC1 | true | CC(C1CC1)C1(C)CC1 | C1CC1CC1CO1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
118,127 | 2.09699 | 1.15757 | 0.87564 | 1.984 | 86.95 | -0.2141 | 0.0774 | 0.2914 | 1,473.2317 | 0.214749 | -405.511931 | -405.500894 | -405.49995 | -405.548871 | 39.615 | CCOC(C)C1CN1C | CCOC(C)C1CN1C | true | CCCC(C)C1CC1C | C1CN1 | 129.203 | 37.506 | 0.7254 | 2 | 0 |
123,079 | 7.09511 | 0.40259 | 0.38647 | 0.7648 | 93.59 | -0.2408 | 0.0636 | 0.3044 | 2,857.9427 | 0.202275 | -388.268642 | -388.256604 | -388.25566 | -388.309235 | 39.968 | CCOCCCC#CC | CC#CCCCOCC | false | CCCCCCCCC | 126.199 | 39.177 | 1.8264 | 1 | 0 | |
126,512 | 3.1555 | 0.98557 | 0.79688 | 4.328 | 78.89 | -0.2081 | 0.0073 | 0.2154 | 1,460.1213 | 0.160605 | -415.396335 | -415.386955 | -415.386011 | -415.431625 | 33.679 | CCCC1=C(N)N=NN1 | CCCc1[nH]nnc1N | false | CCCC1CCCC1C | c1c[nH]nn1 | 126.163 | 34.7901 | 0.3394 | 3 | 2 |
113,983 | 3.11075 | 0.75902 | 0.65476 | 4.5296 | 80.76 | -0.2529 | 0.038 | 0.2908 | 1,704.8196 | 0.169713 | -403.139701 | -403.129819 | -403.128874 | -403.17551 | 35.02 | COC1CC1CCC#N | COC1CC1CCC#N | true | CCCCC1CC1CC | C1CC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
68,930 | 2.28573 | 1.72215 | 1.19942 | 2.1254 | 82 | -0.2323 | 0.0742 | 0.3065 | 1,129.6936 | 0.19515 | -404.339727 | -404.330875 | -404.329931 | -404.372518 | 34.99 | CC12CCOCC1(C)N2 | CC12CCOCC1(C)N2 | true | CC12CCCCC1(C)C2 | C1CC2NC2CO1 | 127.187 | 35.3817 | 0.5273 | 2 | 1 |
69,312 | 2.90047 | 1.32813 | 1.26716 | 1.2456 | 83.92 | -0.2277 | 0.0147 | 0.2424 | 1,141.0024 | 0.181219 | -387.093192 | -387.084119 | -387.083175 | -387.126048 | 36.101 | CC12CC1C(C)(O)C=C2 | CC1(O)C=CC2(C)CC12 | false | CC1(C)CCC2(C)CC12 | C1=CC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
99,985 | 2.66788 | 1.08644 | 0.94945 | 1.2464 | 87.32 | -0.2618 | 0.032 | 0.2939 | 1,376.0407 | 0.201449 | -388.261771 | -388.250359 | -388.249415 | -388.29758 | 42.601 | CCC(C)(C)C(O)C#C | C#CC(O)C(C)(C)CC | false | CCC(C)C(C)(C)CC | 126.199 | 38.9118 | 1.4167 | 1 | 1 | |
53,112 | 2.51248 | 1.08219 | 0.83146 | 4.2544 | 77.57 | -0.2513 | 0.0084 | 0.2597 | 1,406.5747 | 0.133731 | -421.836455 | -421.826828 | -421.825884 | -421.873119 | 33.063 | CC#CC1C(C)OC1=O | CC#CC1C(=O)OC1C | false | CCCC1C(C)CC1C | O=C1CCO1 | 124.139 | 32.494 | 0.5712 | 2 | 0 |
120,575 | 4.04171 | 0.73108 | 0.70058 | 1.0657 | 87.47 | -0.2381 | 0.0367 | 0.2748 | 1,711.6529 | 0.179196 | -387.045261 | -387.034767 | -387.033823 | -387.08097 | 38.76 | CCCC1CC1(O)C#C | C#CC1(O)CC1CCC | false | CCCC1CC1(C)CC | C1CC1 | 124.183 | 36.7978 | 1.1707 | 1 | 1 |
109,104 | 3.44835 | 1.19115 | 0.89073 | 5.0494 | 72.37 | -0.224 | -0.0752 | 0.1487 | 1,223.8571 | 0.112426 | -453.967524 | -453.95879 | -453.957845 | -454.001556 | 30.935 | OCC1=CNC(=N)C1=O | N=C1NC=C(CO)C1=O | false | CCC1CCC(C)C1C | N=C1NC=CC1=O | 126.115 | 31.0382 | -0.98783 | 3 | 3 |
70,717 | 2.29063 | 1.8854 | 1.23867 | 2.8167 | 72.68 | -0.2216 | -0.0221 | 0.1995 | 1,024.855 | 0.148469 | -439.087468 | -439.079495 | -439.078551 | -439.119722 | 31.555 | OC12CC1NCCC2=O | O=C1CCNC2CC12O | false | CC1CCCC2CC12C | O=C1CCNC2CC12 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
16,745 | 4.15627 | 1.52242 | 1.46127 | 4.3944 | 67.77 | -0.2349 | -0.0092 | 0.2257 | 913.3386 | 0.143707 | -363.858991 | -363.85185 | -363.850906 | -363.890902 | 26.846 | O=CC1CC2NC2C1 | O=CC1CC2NC2C1 | true | CCC1CC2CC2C1 | C1CC2NC2C1 | 111.144 | 29.4997 | -0.0643 | 2 | 1 |
13,042 | 4.0838 | 1.45409 | 1.12878 | 3.9497 | 62.75 | -0.2665 | 0.0039 | 0.2704 | 1,000.1942 | 0.106092 | -382.527548 | -382.519909 | -382.518965 | -382.560187 | 27.135 | O=C1OCC1CC#C | C#CCC1COC1=O | false | CCCC1CCC1C | O=C1CCO1 | 110.112 | 27.899 | 0.1827 | 2 | 0 |
93,077 | 2.34407 | 1.72293 | 1.09448 | 3.3743 | 71.39 | -0.2599 | 0.0037 | 0.2636 | 1,098.2786 | 0.136781 | -455.161319 | -455.153183 | -455.152239 | -455.19426 | 30.357 | CC1OC=NCC(=N)O1 | CC1OC=NCC(=N)O1 | true | CC1CCCCC(C)C1 | N=C1CN=COCO1 | 128.131 | 32.7177 | 0.38477 | 4 | 1 |
44,161 | 2.27028 | 1.86131 | 1.27391 | 2.5078 | 74.07 | -0.2281 | -0.0163 | 0.2117 | 998.9681 | 0.122202 | -400.668718 | -400.660476 | -400.659531 | -400.702149 | 30.865 | O=C1CC2C1N2CC#C | C#CCN1C2CC(=O)C21 | false | CCCC1C2CC(C)C12 | O=C1CC2NC12 | 121.139 | 32.739 | -0.3548 | 2 | 0 |
127,318 | 3.43334 | 1.65385 | 1.1241 | 5.1617 | 74.36 | -0.217 | -0.0118 | 0.2052 | 1,015.987 | 0.115064 | -416.806931 | -416.799795 | -416.798851 | -416.839086 | 26.696 | CN1C=CC2=C1C=NO2 | Cn1ccc2oncc21 | false | CC1CCC2CCCC12 | c1cc2oncc2[nH]1 | 122.127 | 32.98 | 1.1663 | 3 | 0 |
88,440 | 2.28541 | 1.27905 | 1.11334 | 2.0645 | 86.45 | -0.2184 | 0.0692 | 0.2876 | 1,272.3787 | 0.204623 | -384.415103 | -384.405105 | -384.404161 | -384.449755 | 38.024 | CC1NC1C1(C)CN1C | CC1NC1C1(C)CN1C | true | CC1CC1C1(C)CC1C | C1NC1C1CN1 | 126.203 | 37.4207 | 0.0508 | 2 | 1 |
121,339 | 2.9026 | 0.98554 | 0.80633 | 2.5632 | 72 | -0.2433 | -0.0256 | 0.2177 | 1,428.5354 | 0.158345 | -460.178147 | -460.168861 | -460.167917 | -460.213211 | 33.194 | OCCC1OCCC1=O | O=C1CCOC1CCO | false | CCCC1CCCC1C | O=C1CCOC1 | 130.143 | 31.0668 | -0.2732 | 3 | 1 |
71,134 | 2.75211 | 1.81964 | 1.53861 | 1.8927 | 76.23 | -0.218 | 0.0672 | 0.2852 | 947.3807 | 0.174467 | -403.149489 | -403.142294 | -403.141349 | -403.180564 | 30.18 | OC12CC3C(CC1)N3C2 | OC12CCC3C(C1)N3C2 | false | CC12CCC3C(C1)C3C2 | C1CC2C3CC1CN23 | 125.171 | 33.0828 | -0.0322 | 2 | 1 |
378 | 4.3707 | 3.32059 | 2.02436 | 3.2128 | 50.59 | -0.2865 | 0.0177 | 0.3042 | 619.0012 | 0.106659 | -286.495035 | -286.487984 | -286.48704 | -286.525708 | 23.771 | COC(C)C#N | COC(C)C#N | true | CCC(C)CC | 85.106 | 22.084 | 0.54488 | 2 | 0 | |
94,187 | 2.62351 | 1.23022 | 1.07764 | 1.3125 | 85.46 | -0.2501 | 0.0779 | 0.328 | 1,264.6733 | 0.20496 | -388.26547 | -388.255773 | -388.254829 | -388.300215 | 37.354 | CC1(CCC1O)C1CC1 | CC1(C2CC2)CCC1O | false | CC1CCC1(C)C1CC1 | C1CC(C2CC2)C1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
126,529 | 5.16352 | 0.74078 | 0.6894 | 2.2111 | 87.25 | -0.2252 | 0.0266 | 0.2518 | 1,722.6782 | 0.183237 | -383.303206 | -383.293424 | -383.29248 | -383.339603 | 34.463 | CCCC1=CN(C)N=C1 | CCCc1cnn(C)c1 | false | CCCC1CCC(C)C1 | c1cn[nH]c1 | 124.187 | 37.203 | 1.3726 | 2 | 0 |
20,660 | 3.26263 | 2.20023 | 1.33573 | 4.8766 | 72.99 | -0.2245 | -0.0403 | 0.1843 | 901.8213 | 0.131365 | -342.818008 | -342.810594 | -342.809649 | -342.849554 | 27.331 | CC1=CN=NC=C1C | Cc1cnncc1C | false | CC1CCCCC1C | c1ccnnc1 | 108.144 | 31.506 | 1.09344 | 2 | 0 |
17,168 | 4.61856 | 1.90649 | 1.5837 | 2.6374 | 55.17 | -0.2512 | -0.0503 | 0.2009 | 762.4771 | 0.08133 | -418.350832 | -418.344652 | -418.343708 | -418.381433 | 22.919 | O=CC12OC3C1OC23 | O=CC12OC3C1OC32 | false | CCC12CC3C1CC32 | O1C2C3OC2C13 | 112.084 | 22.329 | -0.8961 | 3 | 0 |
29,570 | 2.79436 | 1.35419 | 0.96776 | 2.9931 | 82.23 | -0.2046 | 0.0446 | 0.2492 | 1,225.7894 | 0.161084 | -382.081548 | -382.072862 | -382.071918 | -382.115687 | 32.4 | CC1=CNC=C1C1CN1 | Cc1c[nH]cc1C1CN1 | false | CC1CCCC1C1CC1 | c1cc(C2CN2)c[nH]1 | 122.171 | 36.2734 | 0.96742 | 1 | 2 |
86,159 | 2.76432 | 1.35374 | 0.95931 | 3.7827 | 83.45 | -0.2247 | -0.0478 | 0.1769 | 1,254.0751 | 0.171129 | -403.181025 | -403.172115 | -403.171171 | -403.214483 | 33.982 | CC1NC(C)C(=O)C=C1 | CC1C=CC(=O)C(C)N1 | false | CC1CCC(C)C(C)C1 | O=C1C=CCNC1 | 125.171 | 36.2067 | 0.4919 | 2 | 1 |
91,664 | 2.42135 | 1.84501 | 1.41722 | 3.0786 | 78.22 | -0.2412 | 0.0721 | 0.3134 | 996.9625 | 0.174021 | -403.10753 | -403.100247 | -403.099303 | -403.138778 | 30.618 | OC1CC2CC1C21CN1 | OC1CC2CC1C21CN1 | true | CC1CC2CC1C21CC1 | C1CC2CC1C21CN1 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
71,750 | 2.8963 | 2.25342 | 1.70665 | 1.8493 | 68.95 | -0.2255 | 0.073 | 0.2986 | 821.9781 | 0.14003 | -417.953155 | -417.947235 | -417.946291 | -417.982972 | 26.064 | OC12CN3C4C3C1NC24 | OC12CN3C4C3C1NC42 | false | CC12CC3C4C3C1CC42 | C1C2C3NC2C2C3N12 | 124.143 | 29.9435 | -1.8621 | 3 | 2 |
100,819 | 4.21546 | 0.77494 | 0.68217 | 1.1075 | 74.28 | -0.2605 | 0.0435 | 0.3039 | 1,604.6679 | 0.156057 | -460.119134 | -460.108697 | -460.107752 | -460.154805 | 38.098 | OCC(O)C(O)CC#C | C#CCC(O)C(O)CO | false | CCCC(C)C(C)CC | 130.143 | 32.5494 | -1.2762 | 3 | 3 | |
14,605 | 15.33229 | 0.5588 | 0.54838 | 1.9185 | 71 | -0.2663 | -0.0677 | 0.1986 | 1,851.768 | 0.103531 | -382.524927 | -382.515777 | -382.514833 | -382.561633 | 28.893 | O=CCCC#CC=O | O=CC#CCCC=O | false | CCCCCCCC | 110.112 | 29.138 | 0.1678 | 2 | 0 | |
104,821 | 1.99081 | 1.51774 | 1.14417 | 4.0276 | 75.23 | -0.2517 | 0.0265 | 0.2783 | 1,178.3344 | 0.170572 | -440.308555 | -440.298901 | -440.297956 | -440.343118 | 35.341 | CCC1(CO)CNC1=O | CCC1(CO)CNC1=O | true | CCC1(CC)CCC1C | O=C1CCN1 | 129.159 | 32.8195 | -0.4951 | 2 | 2 |
29,088 | 3.0542 | 1.4893 | 1.0074 | 4.702 | 73.68 | -0.2285 | -0.0447 | 0.1838 | 1,122.4646 | 0.112305 | -453.959786 | -453.95171 | -453.950766 | -453.993141 | 29.708 | CC1=COC(=N)C(=N)O1 | Cc1coc(=N)c(=N)o1 | false | CC1CCC(C)C(C)C1 | N=c1occoc1=N | 126.115 | 27.4204 | 0.13996 | 4 | 2 |
29,899 | 4.2702 | 1.05033 | 0.85191 | 5.0668 | 78.47 | -0.2331 | -0.0272 | 0.2059 | 1,335.1541 | 0.135975 | -418.074384 | -418.065394 | -418.064449 | -418.109209 | 31.315 | CN1C=NC(=C1)C(C)=O | CC(=O)c1cn(C)cn1 | false | CC1CCC(C(C)C)C1 | c1c[nH]cn1 | 124.143 | 33.2125 | 0.6227 | 3 | 0 |
19,771 | 3.13974 | 2.8928 | 2.38917 | 1.5081 | 61.54 | -0.2238 | 0.0846 | 0.3084 | 676.8236 | 0.134091 | -383.732913 | -383.727309 | -383.726365 | -383.762485 | 23.038 | C1CC2OC3C1C3O2 | C1CC2C3OC1OC23 | false | C1CC2C3CC1CC23 | C1CC2C3OC1OC23 | 112.128 | 26.258 | 0.5201 | 2 | 0 |
11,652 | 3.43495 | 1.89121 | 1.5134 | 3.6466 | 59.73 | -0.267 | -0.0116 | 0.2555 | 822.9471 | 0.095035 | -398.531001 | -398.524226 | -398.523282 | -398.561905 | 25.522 | OC1C2CC1(O2)C#N | N#CC12CC(O1)C2O | false | CCC12CC(C1)C2C | C1C2CC1O2 | 111.1 | 23.8408 | -0.58782 | 3 | 1 |
81,047 | 2.38404 | 1.4415 | 1.16781 | 2.8517 | 83.66 | -0.2345 | -0.0142 | 0.2203 | 1,171.624 | 0.181433 | -387.065089 | -387.055915 | -387.054971 | -387.099533 | 34.495 | CC1C2CC1(C2)C(C)=O | CC(=O)C12CC(C1)C2C | false | CC(C)C12CC(C1)C2C | C1C2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
4,650 | 6.86014 | 1.27237 | 1.07718 | 6.5633 | 68.34 | -0.2125 | -0.0021 | 0.2104 | 1,011.4667 | 0.098174 | -357.696123 | -357.68899 | -357.688046 | -357.727443 | 26.319 | NC1=CC(=CN1)C#N | N#Cc1c[nH]c(N)c1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 107.116 | 29.9201 | 0.46858 | 2 | 2 |
46,802 | 2.9181 | 1.59124 | 1.24185 | 4.1078 | 75.42 | -0.2292 | 0.0606 | 0.2898 | 1,039.1849 | 0.163277 | -419.241684 | -419.233955 | -419.233011 | -419.274302 | 30.268 | O=C1NCC2CC(C2)N1 | O=C1NCC2CC(C2)N1 | true | CC1CCC2CC(C1)C2 | O=C1NCC2CC(C2)N1 | 126.159 | 33.0464 | 0.0778 | 1 | 2 |
8,942 | 2.92058 | 1.54171 | 1.16941 | 3.189 | 65.38 | -0.2595 | -0.0294 | 0.2302 | 1,067.622 | 0.15009 | -422.074045 | -422.064487 | -422.063543 | -422.108573 | 33.239 | COC(C)C(O)C=O | COC(C)C(O)C=O | true | CCC(C)C(C)CC | 118.132 | 28.5418 | -0.4189 | 3 | 1 | |
121,692 | 6.86154 | 0.5413 | 0.50797 | 1.2485 | 79.86 | -0.2745 | -0.0208 | 0.2536 | 2,163.4479 | 0.168518 | -440.331117 | -440.320552 | -440.319607 | -440.368383 | 35.956 | CCCCC(=O)OC=N | CCCCC(=O)OC=N | true | CCCCC(C)CCC | 129.159 | 34.4007 | 1.32687 | 3 | 1 | |
40,904 | 3.59614 | 1.28567 | 1.25326 | 0.2723 | 74.88 | -0.2259 | 0.0697 | 0.2956 | 1,083.0423 | 0.160771 | -422.990986 | -422.983429 | -422.982485 | -423.023227 | 29.273 | C1CC2(O1)C1COCC21 | C1CC2(O1)C1COCC12 | false | C1CC2C(C1)C21CCC1 | C1CC2(O1)C1COCC12 | 126.155 | 31.099 | 0.4217 | 2 | 0 |
53,618 | 4.15445 | 0.69738 | 0.62387 | 0.1915 | 94.34 | -0.2391 | 0.0617 | 0.3009 | 1,870.6519 | 0.205956 | -351.15681 | -351.14642 | -351.145476 | -351.195542 | 36.496 | CC#CCC1CCCC1 | CC#CCC1CCCC1 | true | CCCCC1CCCC1 | C1CCCC1 | 122.211 | 40.025 | 2.59 | 0 | 0 |
94,868 | 2.80329 | 1.82677 | 1.43119 | 2.8882 | 74.64 | -0.2405 | 0.0659 | 0.3064 | 960.9604 | 0.160938 | -422.952976 | -422.945841 | -422.944897 | -422.984674 | 29.516 | OC1CCC23CC(O2)C13 | OC1CCC23CC(O2)C13 | true | CC1CCC23CC(C2)C13 | C1CC2C3CC2(C1)O3 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
93,574 | 3.50288 | 1.01297 | 0.81671 | 4.5435 | 75.5 | -0.2489 | -0.0446 | 0.2043 | 1,371.3822 | 0.148715 | -439.128643 | -439.119921 | -439.118977 | -439.162657 | 32.513 | [NH3+]C1CCC(=C1)C([O-])=O | [NH3+]C1C=C(C(=O)[O-])CC1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 127.143 | 29.0001 | -1.933 | 2 | 1 |
54,093 | 2.72212 | 1.43271 | 1.29503 | 2.1728 | 75.26 | -0.2376 | -0.0189 | 0.2187 | 1,075.8422 | 0.156415 | -422.972407 | -422.963447 | -422.962502 | -423.006356 | 33.472 | CC(=O)C1(C)C2CC1O2 | CC(=O)C1(C)C2CC1O2 | true | CC(C)C1(C)C2CC1C2 | C1C2CC1O2 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
91,819 | 3.44693 | 1.2344 | 1.03691 | 2.9206 | 76.51 | -0.2447 | 0.0002 | 0.2448 | 1,189.1715 | 0.158667 | -423.01872 | -423.010172 | -423.009228 | -423.051635 | 33.139 | CC12OC1CC(O)C=C2 | CC12C=CC(O)CC1O2 | false | CC1CCC2(C)CC2C1 | C1=CC2OC2CC1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
89,506 | 2.56786 | 1.56298 | 1.17361 | 1.4643 | 85.22 | -0.2237 | 0.0105 | 0.2341 | 1,144.1319 | 0.182074 | -387.073499 | -387.064816 | -387.063872 | -387.106306 | 33.985 | CC1CC2(C)OCC=C12 | CC1CC2(C)OCC=C12 | true | CC1CC2(C)CCCC12 | C1=C2CCC2OC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
27,510 | 2.09824 | 2.0063 | 1.02568 | 5.6494 | 64.63 | -0.2608 | -0.0187 | 0.2421 | 1,054.851 | 0.090966 | -486.148127 | -486.140291 | -486.139347 | -486.180945 | 28.462 | NC1=NC(=O)NC(=N)O1 | N=c1[nH]c(=O)nc(N)o1 | false | CC1CC(C)CC(C)C1 | N=c1[nH]c(=O)nco1 | 128.091 | 27.3908 | -1.57543 | 5 | 3 |
103,255 | 2.37369 | 1.38881 | 1.11793 | 3.3157 | 83.34 | -0.2367 | -0.0084 | 0.2283 | 1,203.8866 | 0.181129 | -387.090443 | -387.081196 | -387.080252 | -387.124549 | 35.275 | CCC1(C)C2CC(=O)C12 | CCC1(C)C2CC(=O)C21 | false | CCC1(C)C2CC(C)C21 | O=C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
41,896 | 1.95214 | 1.85585 | 1.592 | 0.0655 | 89.79 | -0.2824 | 0.0655 | 0.3478 | 1,074.7019 | 0.235094 | -352.390339 | -352.382412 | -352.381468 | -352.422868 | 32.912 | C1CC2CCC1CCC2 | C1CC2CCC(C1)CC2 | false | C1CC2CCC(C1)CC2 | C1CC2CCC(C1)CC2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
91,674 | 3.34332 | 1.24629 | 1.10682 | 4.99 | 75.81 | -0.269 | 0.0273 | 0.2963 | 1,142.4807 | 0.148966 | -401.943799 | -401.936025 | -401.935081 | -401.976009 | 30.103 | CC1CC2OC1C2C#N | CC1CC2OC1C2C#N | true | CCC1C2CC(C)C1C2 | C1CC2CC1O2 | 123.155 | 31.545 | 0.93338 | 2 | 0 |
37,446 | 2.37612 | 1.89795 | 1.86297 | 1.7858 | 78.75 | -0.2577 | 0.0793 | 0.337 | 926.145 | 0.187557 | -387.099468 | -387.092676 | -387.091731 | -387.130198 | 29.02 | C1CC2CCC1C1OC21 | C1CC2CCC1C1OC21 | true | C1CC2CCC1C1CC21 | C1CC2CCC1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
27,994 | 2.59601 | 1.40333 | 0.91697 | 1.9056 | 77.25 | -0.1997 | -0.0393 | 0.1604 | 1,215.6571 | 0.125083 | -434.132008 | -434.123489 | -434.122545 | -434.165047 | 31.413 | CC1=NC(N)=CN1C=O | Cc1nc(N)cn1C=O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 125.131 | 33.5249 | -0.18798 | 4 | 1 |
84,993 | 2.501 | 1.37084 | 1.12679 | 3.7459 | 75.55 | -0.2452 | 0.028 | 0.2732 | 1,181.8154 | 0.170561 | -440.346167 | -440.336867 | -440.335923 | -440.379743 | 35.659 | CC1CC(C)(O)C(=O)N1 | CC1CC(C)(O)C(=O)N1 | true | CC1CC(C)C(C)(C)C1 | O=C1CCCN1 | 129.159 | 32.8455 | -0.3542 | 2 | 2 |
114,334 | 3.00836 | 1.13468 | 1.07272 | 2.4987 | 77.99 | -0.2417 | 0.0768 | 0.3185 | 1,244.7896 | 0.183128 | -424.213197 | -424.204331 | -424.203387 | -424.246943 | 33.836 | CC1C2CC(CO)OC12 | CC1C2CC(CO)OC12 | true | CCC1CC2C(C)C2C1 | C1CC2CC2O1 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
98,169 | 2.25941 | 1.27691 | 1.12012 | 2.191 | 74.71 | -0.2495 | -0.0007 | 0.2488 | 1,214.8525 | 0.144158 | -439.073196 | -439.062608 | -439.061664 | -439.10892 | 37.566 | COC(=O)C(C)(N)C#C | C#CC(C)(N)C(=O)OC | false | CCC(C)C(C)(C)CC | 127.143 | 33.4414 | -0.49 | 3 | 1 | |
92,456 | 2.35676 | 1.81754 | 1.48521 | 1.7011 | 69.2 | -0.25 | 0.0775 | 0.3276 | 978.8378 | 0.161161 | -460.167667 | -460.160089 | -460.159145 | -460.199349 | 30.596 | CC1OC2OCC1C2O | CC1OC2OCC1C2O | true | CC1CC2CCC1C2C | C1OC2CC1CO2 | 130.143 | 29.7838 | -0.2615 | 3 | 1 |
126,015 | 2.9516 | 1.63293 | 1.09953 | 2.0349 | 78.45 | -0.1868 | 0.0273 | 0.2141 | 1,088.3428 | 0.151522 | -398.143429 | -398.135785 | -398.13484 | -398.175367 | 29.918 | CC1CNC2=CNN=C12 | CC1CNc2c[nH]nc21 | false | CC1CCC2CCCC12 | c1[nH]nc2c1NCC2 | 123.159 | 35.4924 | 0.9387 | 2 | 2 |
56,721 | 2.08242 | 1.41304 | 1.26834 | 2.3872 | 67.67 | -0.2859 | -0.013 | 0.2729 | 1,075.3985 | 0.097608 | -436.620988 | -436.611896 | -436.610951 | -436.655214 | 32.273 | OC(C#C)C1(CO1)C#N | C#CC(O)C1(C#N)CO1 | false | CCC(C)C1(CC)CC1 | C1CO1 | 123.111 | 29.1358 | -0.72692 | 3 | 1 |
96,057 | 2.84558 | 1.16062 | 0.93979 | 3.7888 | 72.32 | -0.2701 | 0.0065 | 0.2765 | 1,273.1845 | 0.159427 | -460.199237 | -460.190294 | -460.18935 | -460.234302 | 32.455 | OC1CCCC1OC=O | O=COC1CCCC1O | false | CCCC1CCCC1C | C1CCCC1 | 130.143 | 30.7948 | 0.0728 | 3 | 1 |
62,573 | 2.46006 | 1.5367 | 1.18768 | 3.3675 | 73.46 | -0.2385 | 0.0123 | 0.2508 | 1,089.793 | 0.145524 | -439.084889 | -439.075868 | -439.074924 | -439.117863 | 34.597 | CC1(O)C2C(=O)NC12C | CC1(O)C2C(=O)NC21C | false | CC1CC2(C)C1C2(C)C | O=C1NC2CC12 | 127.143 | 30.6615 | -0.7443 | 2 | 2 |
50,026 | 3.14649 | 1.082 | 0.98167 | 3.1617 | 69.37 | -0.2605 | -0.071 | 0.1895 | 1,213.2362 | 0.109563 | -457.750402 | -457.742095 | -457.741151 | -457.784148 | 29.657 | O=CC1OC11CCC1=O | O=CC1OC12CCC2=O | false | CCC1CC12CCC2C | O=C1CCC12CO2 | 126.111 | 27.909 | -0.3142 | 3 | 0 |
678 | 6.23318 | 4.54157 | 3.29214 | 2.8893 | 49.31 | -0.2391 | 0.0757 | 0.3149 | 447.8562 | 0.110626 | -286.460642 | -286.455788 | -286.454844 | -286.48866 | 18.366 | C1OCC2NC12 | C1OCC2NC12 | true | C1CC2CC2C1 | C1OCC2NC12 | 85.106 | 21.5307 | -0.643 | 2 | 1 |
114,932 | 3.34277 | 1.12274 | 0.90167 | 2.1319 | 75.31 | -0.2542 | -0.0314 | 0.2229 | 1,275.2778 | 0.123029 | -437.859378 | -437.850758 | -437.849814 | -437.893132 | 31.034 | COC1CN=C(O1)C#C | C#CC1=NCC(OC)O1 | false | CCC1CCC(CC)C1 | C1=NCCO1 | 125.127 | 33.017 | 0.0208 | 3 | 0 |
11,758 | 5.24926 | 1.3079 | 1.23948 | 1.3048 | 60.41 | -0.2552 | 0.0643 | 0.3196 | 989.4902 | 0.129592 | -420.827877 | -420.820145 | -420.819201 | -420.860177 | 28.844 | OCC12CC(O)C1O2 | OCC12CC(O)C1O2 | true | CCC12CC(C)C1C2 | C1CC2OC12 | 116.116 | 25.3136 | -1.1191 | 3 | 2 |
1,519 | 7.88922 | 1.24756 | 1.12804 | 3.5615 | 63.03 | -0.2372 | 0.0669 | 0.3042 | 1,078.34 | 0.147875 | -343.078368 | -343.069385 | -343.068441 | -343.112828 | 30.187 | CCNC(=O)NC | CCNC(=O)NC | true | CCCC(C)CC | 102.137 | 28.1324 | -0.0647 | 1 | 2 | |
74,819 | 3.80352 | 1.16288 | 0.99415 | 2.152 | 81.59 | -0.2385 | -0.0019 | 0.2367 | 1,212.2968 | 0.134131 | -384.651766 | -384.643467 | -384.642523 | -384.684341 | 32.118 | CC1=CC2OC2(C1)C#C | C#CC12CC(C)=CC1O2 | false | CCC12CC(C)CC1C2 | C1=CC2OC2C1 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
50,813 | 3.65102 | 0.99136 | 0.77966 | 3.5628 | 69.17 | -0.2443 | -0.1286 | 0.1156 | 1,355.3687 | 0.099735 | -470.011412 | -470.002436 | -470.001492 | -470.046295 | 30.593 | N=CNC(=N)C(=O)C=O | N=CNC(=N)C(=O)C=O | true | CCCC(C)C(C)CC | 127.103 | 30.7171 | -1.07166 | 4 | 3 | |
107,285 | 3.32992 | 1.36315 | 1.18669 | 2.6549 | 74.64 | -0.2391 | 0.054 | 0.2931 | 1,113.7347 | 0.158731 | -422.957943 | -422.949916 | -422.948972 | -422.990708 | 30.861 | CCC12OC1C1COC21 | CCC12OC1C1COC12 | false | CCC12CC1C1CCC12 | C1OC2C1C1OC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
93,006 | 2.59685 | 1.48969 | 1.10646 | 1.2099 | 83.51 | -0.2234 | 0.0215 | 0.2449 | 1,167.4182 | 0.182969 | -387.094619 | -387.086039 | -387.085095 | -387.127122 | 34.566 | CC1CC=CC2(O)CC12 | CC1CC=CC2(O)CC12 | true | CC1CCCC2(C)CC12 | C1=CC2CC2CC1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
111,821 | 2.35438 | 1.57511 | 1.12829 | 4.5256 | 73.25 | -0.2374 | 0.0115 | 0.2489 | 1,123.1606 | 0.147822 | -439.074954 | -439.066563 | -439.065619 | -439.108697 | 30.551 | CCN1C2COC2C1=O | CCN1C(=O)C2OCC21 | false | CCC1C(C)C2CCC12 | O=C1NC2COC12 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
104,540 | 2.52725 | 0.98712 | 0.83922 | 1.9559 | 83.38 | -0.237 | 0.0495 | 0.2865 | 1,480.5639 | 0.168992 | -403.092965 | -403.082369 | -403.081425 | -403.130446 | 36.914 | CC#CCC1(CO)CN1 | CC#CCC1(CO)CN1 | true | CCCCC1(CC)CC1 | C1CN1 | 125.171 | 35.8865 | -0.2659 | 2 | 2 |
65,027 | 2.55248 | 1.45061 | 1.19835 | 1.4349 | 84.85 | -0.2446 | 0.0699 | 0.3145 | 1,168.2324 | 0.205082 | -388.269398 | -388.260107 | -388.259163 | -388.302738 | 37.333 | CC1(CC1)C1(O)CCC1 | CC1(C2(O)CCC2)CC1 | false | CC1(C2(C)CC2)CCC1 | C1CC(C2CC2)C1 | 126.199 | 36.1418 | 1.7015 | 1 | 1 |
81,169 | 2.43548 | 1.66233 | 1.21142 | 3.2505 | 68.28 | -0.2434 | -0.0331 | 0.2103 | 1,030.2496 | 0.135691 | -458.935116 | -458.927212 | -458.926267 | -458.967638 | 30.138 | OC1C2CC1(CO2)C=O | O=CC12COC(C1)C2O | false | CCC12CCC(C1)C2C | C1OC2CC1C2 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
10,613 | 2.4804 | 1.73284 | 1.20424 | 2.0534 | 70.83 | -0.2549 | 0.0802 | 0.3351 | 1,079.8625 | 0.174833 | -386.127997 | -386.118463 | -386.117519 | -386.162224 | 34.516 | CCC1(CO)OC1C | CCC1(CO)OC1C | true | CCC1(CC)CC1C | C1CO1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
69,386 | 3.44646 | 1.17626 | 0.99928 | 4.1362 | 76.93 | -0.2472 | -0.0565 | 0.1907 | 1,184.8786 | 0.135255 | -421.833736 | -421.825696 | -421.824752 | -421.866235 | 30.934 | OC12CC1C(C=O)=CC2 | O=CC1=CCC2(O)CC12 | false | CCC1CCC2(C)CC12 | C1=CC2CC2C1 | 124.139 | 31.8208 | 0.2664 | 2 | 1 |
46,241 | 2.90259 | 1.37429 | 1.07073 | 3.9066 | 69.96 | -0.2539 | -0.0033 | 0.2506 | 1,095.7881 | 0.098877 | -436.63549 | -436.627176 | -436.626232 | -436.66877 | 30.065 | O=C1NCC11OC1C#C | C#CC1OC12CNC2=O | false | CCC1CC12CCC2C | O=C1NCC12CO2 | 123.111 | 29.4467 | -1.113 | 2 | 1 |
89,383 | 2.63639 | 1.42037 | 1.16592 | 2.2268 | 77.47 | -0.2309 | 0.0661 | 0.2971 | 1,149.2291 | 0.181783 | -424.223573 | -424.214476 | -424.213532 | -424.256561 | 36.133 | CC1CC2(O)CC2(O)C1 | CC1CC2(O)CC2(O)C1 | true | CC1CC2(C)CC2(C)C1 | C1CC2CC2C1 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
22,549 | 1.96536 | 1.08622 | 0.82274 | 1.472 | 81.72 | -0.2419 | 0.0132 | 0.2552 | 1,497.2551 | 0.190636 | -441.447603 | -441.436105 | -441.435161 | -441.485042 | 40.505 | CCC(CO)C(C)=NO | CCC(CO)C(C)=NO | true | CCC(C)C(CC)CC | 131.175 | 35.7623 | 0.855 | 3 | 2 | |
124,743 | 2.52773 | 1.49313 | 0.9752 | 3.2626 | 71.3 | -0.2584 | -0.0343 | 0.2241 | 1,181.3238 | 0.134002 | -455.131613 | -455.122513 | -455.121569 | -455.166231 | 32.774 | CC(O)C1=C(C)N=NO1 | Cc1nnoc1C(C)O | false | CC(C)C1CCCC1C | c1conn1 | 128.131 | 29.6688 | 0.43132 | 4 | 1 |
119,323 | 4.66068 | 0.99132 | 0.95869 | 1.6686 | 81.91 | -0.211 | 0.0701 | 0.2811 | 1,327.8962 | 0.170304 | -365.895848 | -365.887618 | -365.886674 | -365.929185 | 31.626 | CCCC12C3C4C(C13)N24 | CCCC12C3C4C(C31)N42 | false | CCCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 121.183 | 34.034 | 0.8513 | 1 | 0 |
117,122 | 2.70203 | 0.96294 | 0.74936 | 3.795 | 66.99 | -0.2851 | -0.057 | 0.2281 | 1,473.6742 | 0.120652 | -475.020434 | -475.010488 | -475.009544 | -475.056781 | 33.497 | COCC(=O)C(O)C#N | COCC(=O)C(O)C#N | true | CCCC(C)C(C)CC | 129.115 | 28.5028 | -0.91362 | 4 | 1 | |
68,710 | 2.41974 | 1.63335 | 1.34274 | 1.9497 | 83.77 | -0.229 | 0.04 | 0.269 | 1,040.8945 | 0.146742 | -364.721394 | -364.713123 | -364.712178 | -364.753796 | 32.642 | CC12CC1(C#C)C1NC21 | C#CC12CC1(C)C1NC12 | false | CCC12CC1(C)C1CC12 | C1C2C1C1NC21 | 119.167 | 34.7017 | 0.37 | 1 | 1 |
33,601 | 4.05457 | 1.53772 | 1.39004 | 5.4849 | 69.54 | -0.2494 | -0.0046 | 0.2448 | 905.3302 | 0.103475 | -395.630842 | -395.624799 | -395.623854 | -395.661302 | 24.338 | N#CC12C3C4NC1C4N23 | N#CC12C3NC4C3N1C42 | false | CCC12C3CC4C3C1C42 | N1C2C3C1C1C2N31 | 119.127 | 28.4707 | -1.33082 | 3 | 1 |
80,403 | 2.69686 | 1.36554 | 1.22517 | 1.454 | 84.62 | -0.253 | 0.069 | 0.3219 | 1,172.3623 | 0.20596 | -388.296994 | -388.287797 | -388.286853 | -388.33038 | 36.706 | CC1C2CC(C)(O)CC12 | CC1C2CC(C)(O)CC12 | true | CC1C2CC(C)(C)CC12 | C1CC2CC2C1 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
40,790 | 3.81649 | 1.13329 | 0.97248 | 2.6027 | 74.64 | -0.2597 | 0.0872 | 0.3469 | 1,230.6413 | 0.160321 | -422.997106 | -422.989335 | -422.988391 | -423.029932 | 29.795 | C1OC1C1CCC2OC12 | C1OC1C1CCC2OC21 | false | C1CC1C1CCC2CC21 | C1OC1C1CCC2OC21 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
91,382 | 2.31387 | 1.67296 | 1.37352 | 2.4545 | 77.41 | -0.234 | 0.0643 | 0.2983 | 1,060.2133 | 0.183323 | -424.219944 | -424.211406 | -424.210462 | -424.252929 | 33.339 | CC1CC2CC(O)C2O1 | CC1CC2CC(O)C2O1 | true | CC1CC2CC(C)C2C1 | C1CC2CCC2O1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
16,309 | 3.75104 | 1.68842 | 1.41862 | 3.1741 | 62.78 | -0.2492 | -0.0451 | 0.2041 | 884.0651 | 0.11776 | -399.751485 | -399.74396 | -399.743016 | -399.783378 | 27.421 | OC1CN2CC12C=O | O=CC12CN1CC2O | false | CCC12CC1CC2C | C1CN2CC12 | 113.116 | 26.3748 | -1.3858 | 3 | 1 |
130,252 | 3.24 | 1.42382 | 0.99072 | 5.9129 | 70.68 | -0.2215 | -0.0491 | 0.1724 | 1,104.4477 | 0.101753 | -470.024034 | -470.016095 | -470.015151 | -470.056172 | 30.453 | NC1=CC(N)=NOC1=O | Nc1cc(N)c(=O)on1 | false | CC1CCC(C)C(C)C1 | O=c1cccno1 | 127.103 | 31.5978 | -0.8008 | 5 | 2 |
56,020 | 3.89316 | 0.83283 | 0.74987 | 2.4201 | 85.83 | -0.2414 | -0.0079 | 0.2335 | 1,611.3207 | 0.205372 | -388.337158 | -388.327071 | -388.326127 | -388.374577 | 36.021 | CC(=O)CC1CCCC1 | CC(=O)CC1CCCC1 | true | CC(C)CC1CCCC1 | C1CCCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
3,263 | 3.36273 | 3.28831 | 1.81274 | 0.9605 | 65.78 | -0.2326 | 0.0203 | 0.2529 | 722.748 | 0.150653 | -309.720734 | -309.714274 | -309.713329 | -309.75101 | 24.77 | C1CC=CCCO1 | C1=CCCOCC1 | false | C1CCCCCC1 | C1=CCCOCC1 | 98.145 | 29.193 | 1.353 | 1 | 0 |
114,714 | 2.65966 | 1.40418 | 1.09296 | 3.6635 | 79.8 | -0.2328 | 0.0314 | 0.2642 | 1,184.6654 | 0.172574 | -403.18851 | -403.179984 | -403.17904 | -403.22215 | 32.097 | CCN1CC2CC2C1=O | CCN1CC2CC2C1=O | true | CCC1CC2CC2C1C | O=C1NCC2CC12 | 125.171 | 33.851 | 0.4846 | 1 | 0 |
38,353 | 2.20281 | 2.01065 | 1.32421 | 1.1835 | 83.12 | -0.2338 | 0.0114 | 0.2452 | 1,037.4067 | 0.185602 | -387.06975 | -387.0622 | -387.061256 | -387.10139 | 30.932 | C1C2CC1C=CCOC2 | C1=CC2CC(COC1)C2 | false | C1CCC2CC(CC1)C2 | C1=CC2CC(COC1)C2 | 124.183 | 36.173 | 1.599 | 1 | 0 |
132,199 | 1.96653 | 1.87158 | 0.96094 | 6.2424 | 70.43 | -0.2084 | -0.0011 | 0.2072 | 1,117.0144 | 0.102857 | -474.19488 | -474.18732 | -474.186376 | -474.226881 | 29.056 | NC1=CC(=N)N=C(F)N1 | N=c1cc(N)[nH]c(F)n1 | false | CC1CC(C)CC(C)C1 | N=c1cc[nH]cn1 | 128.11 | 28.8128 | -0.38953 | 3 | 3 |
116,260 | 2.17871 | 1.52723 | 1.02029 | 0.5184 | 77.59 | -0.2542 | 0.0524 | 0.3066 | 1,206.9878 | 0.158279 | -422.993598 | -422.984297 | -422.983353 | -423.028085 | 33.653 | COC1OCCC1C#C | C#CC1CCOC1OC | false | CCC1CCCC1CC | C1CCOC1 | 126.155 | 33.689 | 0.6286 | 2 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.