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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
71,691 | 2.78236 | 2.35788 | 1.71206 | 0.6033 | 65.59 | -0.2275 | 0.0496 | 0.2771 | 807.1326 | 0.126525 | -437.797909 | -437.791955 | -437.791011 | -437.827842 | 25.565 | OC12CN3C4C(OC14)C23 | OC12CN3C4C(OC41)C32 | false | CC12CC3C4C(CC41)C32 | C1C2C3OC4C2N1C34 | 125.127 | 27.8928 | -1.4351 | 3 | 1 |
129,920 | 3.3901 | 1.76511 | 1.16455 | 7.0523 | 69.13 | -0.1979 | 0.0154 | 0.2133 | 963.1754 | 0.104262 | -429.058642 | -429.051443 | -429.050498 | -429.090098 | 27.377 | NC1=CNC2=NN=CN12 | Nc1c[nH]c2nncn12 | false | CC1CCC2CCCC12 | c1cn2cnnc2[nH]1 | 123.119 | 31.7501 | -0.3604 | 4 | 2 |
56,227 | 4.31936 | 0.67963 | 0.63131 | 4.0277 | 73.22 | -0.2386 | -0.0067 | 0.2319 | 1,769.5588 | 0.157392 | -456.409456 | -456.398845 | -456.397901 | -456.446619 | 36.938 | CC(=O)CCNC(N)=O | CC(=O)CCNC(N)=O | true | CC(C)CCCC(C)C | 130.147 | 32.8841 | -0.3662 | 2 | 2 | |
101,114 | 3.30736 | 1.02267 | 0.89982 | 1.3786 | 81.84 | -0.2432 | 0.0725 | 0.3157 | 1,377.1613 | 0.19397 | -404.306293 | -404.296682 | -404.295738 | -404.341078 | 36.057 | CC(CO)C12CCC1N2 | CC(CO)C12CCC1N2 | true | CCC(C)C12CCC1C2 | C1CC2NC12 | 127.187 | 35.1385 | 0.1192 | 2 | 2 |
55,265 | 3.28541 | 1.10718 | 0.94101 | 3.4177 | 75.05 | -0.2235 | 0.0115 | 0.2351 | 1,282.6347 | 0.14716 | -439.13193 | -439.122824 | -439.12188 | -439.166304 | 33.187 | CC1=CC(OC1)C(N)=O | CC1=CC(C(N)=O)OC1 | false | CC1CCC(C(C)C)C1 | C1=CCOC1 | 127.143 | 32.6914 | -0.1832 | 2 | 1 |
24,316 | 2.76937 | 2.41002 | 1.48917 | 2.1857 | 79.15 | -0.1866 | -0.0097 | 0.177 | 871.0707 | 0.140234 | -380.813353 | -380.807129 | -380.806185 | -380.843609 | 26.151 | C1C2CNC3=CC=C1N23 | c1cc2n3c1CC3CN2 | false | C1CC2CC3CCC1C23 | c1cc2n3c1CC3CN2 | 120.155 | 35.6627 | 1.0108 | 2 | 1 |
125,134 | 3.33033 | 1.14994 | 0.86974 | 5.7428 | 66.61 | -0.2519 | -0.0198 | 0.2321 | 1,240.7839 | 0.100738 | -470.025232 | -470.01696 | -470.016016 | -470.059187 | 28.351 | CC1=C(OC=O)N=NN1 | Cc1[nH]nnc1OC=O | false | CCCC1CCCC1C | c1c[nH]nn1 | 127.103 | 27.8117 | -0.35168 | 4 | 1 |
70,085 | 2.64142 | 1.8268 | 1.39067 | 0.6203 | 72.53 | -0.2373 | -0.0033 | 0.2339 | 954.8918 | 0.136784 | -421.799333 | -421.792143 | -421.791199 | -421.830481 | 29.522 | OC12CC1C=CC1OC21 | OC12CC1C=CC1OC12 | false | CC12CC1CCC1CC12 | C1=CC2OC2C2CC12 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
18,744 | 3.17691 | 2.30594 | 1.59872 | 3.2438 | 65.51 | -0.2122 | 0.017 | 0.2292 | 815.9259 | 0.131534 | -379.905637 | -379.898525 | -379.897581 | -379.936924 | 26.733 | CN1CC2NC(=O)C12 | CN1CC2NC(=O)C21 | false | CC1CC2CC(C)C12 | O=C1NC2CNC12 | 112.132 | 28.3487 | -1.2012 | 2 | 1 |
85,623 | 3.96139 | 1.07156 | 0.85245 | 3.9285 | 84.49 | -0.2404 | -0.0573 | 0.1831 | 1,297.6887 | 0.123698 | -400.769261 | -400.760627 | -400.759683 | -400.802658 | 31.43 | CN1CC(=CC1=O)C#C | C#CC1=CC(=O)N(C)C1 | false | CCC1CC(C)C(C)C1 | O=C1C=CCN1 | 121.139 | 34.553 | 0.018 | 1 | 0 |
115,938 | 3.49175 | 1.07179 | 0.90568 | 1.838 | 81.7 | -0.2139 | 0.0736 | 0.2875 | 1,335.461 | 0.196256 | -404.324412 | -404.315704 | -404.31476 | -404.357778 | 33.818 | OCC1CCC2CN2C1 | OCC1CCC2CN2C1 | true | CCC1CCC2CC2C1 | C1CCN2CC2C1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
85,313 | 2.0706 | 1.97098 | 1.2585 | 3.932 | 78.6 | -0.2353 | 0.0223 | 0.2576 | 1,065.6392 | 0.173262 | -403.178836 | -403.170826 | -403.169882 | -403.211518 | 31.095 | CC1CC(=O)N2CCC12 | CC1CC(=O)N2CCC12 | true | CC1CC(C)C2CCC12 | O=C1CCC2CCN12 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
55,169 | 2.79691 | 1.43747 | 1.26249 | 2.857 | 74.63 | -0.2383 | -0.0074 | 0.231 | 1,081.6112 | 0.158503 | -423.011402 | -423.002888 | -423.001944 | -423.045358 | 31.459 | CC(=O)C1CC2COC12 | CC(=O)C1CC2COC21 | false | CC(C)C1CC2CCC21 | C1CC2OCC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
41,520 | 3.01204 | 1.6591 | 1.12715 | 2.9179 | 80.68 | -0.2237 | -0.0092 | 0.2146 | 1,071.1962 | 0.150968 | -398.13577 | -398.128309 | -398.127364 | -398.167783 | 28.626 | C1CC2=NCCN=CN12 | C1=NCCN=C2CCN12 | false | C1CCC2CCC2CC1 | C1=NCCN=C2CCN12 | 123.159 | 36.984 | 0.1325 | 3 | 0 |
32,961 | 4.11374 | 0.83343 | 0.72514 | 1.6779 | 77.13 | -0.1797 | 0.0384 | 0.218 | 1,538.9734 | 0.147645 | -439.108944 | -439.099651 | -439.098707 | -439.143721 | 33.687 | NC1=CC=C(CCO)O1 | Nc1ccc(CCO)o1 | false | CCCC1CCC(C)C1 | c1ccoc1 | 127.143 | 33.9102 | 0.3966 | 3 | 2 |
19,042 | 4.35739 | 2.36342 | 2.02664 | 5.0993 | 56.35 | -0.2783 | 0.0054 | 0.2837 | 673.3127 | 0.097704 | -398.590264 | -398.584929 | -398.583985 | -398.61965 | 21.248 | O=C1OC2CC3C2N13 | O=C1OC2CC3C2N13 | true | CC1CC2CC3C1C23 | O=C1OC2CC3C2N13 | 111.1 | 24.301 | -0.0383 | 2 | 0 |
75,655 | 2.44085 | 1.76017 | 1.26506 | 3.4052 | 75.09 | -0.2354 | -0.0071 | 0.2283 | 1,034.1112 | 0.159446 | -423.039873 | -423.031717 | -423.030773 | -423.072082 | 32.402 | CC1C(=O)C2CC1(O)C2 | CC1C(=O)C2CC1(O)C2 | true | CC1C2CC(C)(C2)C1C | O=C1CC2CC1C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
40,424 | 3.49528 | 1.32781 | 1.17161 | 1.5109 | 76.82 | -0.2249 | 0.0065 | 0.2314 | 1,092.8501 | 0.148416 | -401.89928 | -401.891789 | -401.890845 | -401.931509 | 29.317 | C1OC1C12CN1CC=C2 | C1=CC2(C3CO3)CN2C1 | false | C1CC2CC2(C2CC2)C1 | C1=CC2(C3CO3)CN2C1 | 123.155 | 33.184 | 0.0094 | 2 | 0 |
103,990 | 2.41531 | 1.29426 | 1.17625 | 0.2679 | 92.28 | -0.2406 | 0.083 | 0.3236 | 1,268.5316 | 0.228032 | -352.342232 | -352.332289 | -352.331345 | -352.376154 | 39.22 | CCC1(C)CC2CC12C | CCC1(C)CC2CC21C | false | CCC1(C)CC2CC21C | C1CC2CC12 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
87,785 | 4.06792 | 1.01266 | 0.95176 | 1.4705 | 84.28 | -0.2115 | 0.0784 | 0.29 | 1,348.3459 | 0.180873 | -387.045555 | -387.036674 | -387.035729 | -387.079191 | 34.619 | CC1CC11CC2(CC2)O1 | CC1CC12CC1(CC1)O2 | false | CC1CC12CC1(CC1)C2 | C1CC12CC1(CC1)O2 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
82,188 | 2.8333 | 1.60587 | 1.29771 | 2.7958 | 69.84 | -0.2357 | 0.0632 | 0.2989 | 1,003.915 | 0.148674 | -439.03868 | -439.030984 | -439.030039 | -439.070377 | 31.426 | OC1C2NC2C2(O)CC12 | OC1C2NC2C2(O)CC12 | true | CC1C2CC2C2(C)CC12 | C1C2CC2C2NC12 | 127.143 | 29.7753 | -1.5477 | 3 | 3 |
117,573 | 1.96067 | 1.18426 | 0.81094 | 1.5891 | 77.82 | -0.2559 | 0.0484 | 0.3043 | 1,443.1398 | 0.156107 | -422.948032 | -422.937985 | -422.93704 | -422.983899 | 35.32 | COCC(C#C)C1CO1 | C#CC(COC)C1CO1 | false | CCCC(CC)C1CC1 | C1CO1 | 126.155 | 33.939 | 0.281 | 2 | 0 |
30,967 | 2.5529 | 1.36076 | 0.92946 | 3.6188 | 70.32 | -0.178 | 0.0498 | 0.2278 | 1,226.1172 | 0.124296 | -471.207701 | -471.198738 | -471.197794 | -471.241518 | 32.775 | CNC1=C(O)OC(=N)N1 | CNc1[nH]c(=N)oc1O | false | CCC1CC(C)CC1C | N=c1[nH]cco1 | 129.119 | 30.1249 | -0.16553 | 4 | 4 |
97,096 | 2.52713 | 1.23089 | 1.11599 | 2.8023 | 72.9 | -0.2723 | -0.0107 | 0.2616 | 1,178.9429 | 0.123669 | -434.057107 | -434.047767 | -434.046823 | -434.091722 | 32.447 | CN=C1OCC1(N)C#N | CN=C1OCC1(N)C#N | true | CCC1CCC1(C)CC | N=C1CCO1 | 125.131 | 31.8424 | -0.73402 | 4 | 1 |
102,029 | 2.11467 | 1.27753 | 0.85762 | 1.1427 | 82.49 | -0.2496 | -0.0132 | 0.2364 | 1,411.3625 | 0.181867 | -420.44803 | -420.437865 | -420.436921 | -420.48355 | 36.817 | CCN(C=O)C(=N)CC | CCC(=N)N(C=O)CC | false | CCC(C)C(CC)CC | 128.175 | 36.4617 | 0.85197 | 2 | 1 | |
34,861 | 3.94352 | 1.28029 | 1.18922 | 3.4182 | 68.73 | -0.2708 | 0.0227 | 0.2935 | 1,038.5879 | 0.126533 | -437.870331 | -437.863345 | -437.862401 | -437.901726 | 27.323 | N#CC1C2CC1OCO2 | N#CC1C2CC1OCO2 | true | CCC1C2CCCC1C2 | C1OC2CC(C2)O1 | 125.127 | 28.333 | 0.27138 | 3 | 0 |
52,203 | 3.27303 | 0.82398 | 0.70055 | 5.1125 | 71.13 | -0.267 | -0.0379 | 0.229 | 1,539.0759 | 0.121447 | -437.873321 | -437.864054 | -437.863109 | -437.909191 | 31.554 | O=CCOC1CC1C#N | N#CC1CC1OCC=O | false | CCCCC1CC1CC | C1CC1 | 125.127 | 29.524 | 0.11398 | 3 | 0 |
132,886 | 3.08667 | 1.44473 | 0.98411 | 1.9814 | 68.05 | -0.1945 | -0.0559 | 0.1386 | 1,078.0476 | 0.090165 | -494.065496 | -494.058191 | -494.057247 | -494.097241 | 28.102 | OC1=CNC(=N)C(F)=N1 | N=c1[nH]cc(O)nc1F | false | CC1CCC(C)C(C)C1 | N=c1cncc[nH]1 | 129.094 | 26.0652 | -0.26613 | 3 | 3 |
38,367 | 1.93827 | 1.89051 | 1.20376 | 0.0548 | 90.76 | -0.2679 | 0.0734 | 0.3412 | 1,171.3752 | 0.233404 | -352.35746 | -352.349307 | -352.348363 | -352.389525 | 34.083 | C1C2CC1CCCCC2 | C1CCC2CC(CC1)C2 | false | C1CCC2CC(CC1)C2 | C1CCC2CC(CC1)C2 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
46,540 | 4.00996 | 1.15781 | 1.07547 | 5.427 | 67.91 | -0.2569 | 0.0115 | 0.2684 | 1,141.4943 | 0.136513 | -458.99113 | -458.983411 | -458.982467 | -459.024108 | 28.741 | O=C1CC2(CCO2)CO1 | O=C1CC2(CCO2)CO1 | true | CC1CCC2(CCC2)C1 | O=C1CC2(CCO2)CO1 | 128.127 | 28.876 | 0.0924 | 3 | 0 |
50,265 | 3.7259 | 1.27876 | 1.14149 | 3.2938 | 72.58 | -0.2401 | 0.0249 | 0.265 | 1,088.968 | 0.150296 | -439.097592 | -439.090305 | -439.08936 | -439.129698 | 28.33 | O=CN1CC2CC(C1)O2 | O=CN1CC2CC(C1)O2 | true | CCC1CC2CC(C1)C2 | C1NCC2CC1O2 | 127.143 | 30.915 | -0.3841 | 2 | 0 |
2,179 | 3.53708 | 2.95039 | 1.88725 | 1.314 | 59.91 | -0.2495 | 0.0859 | 0.3354 | 724.3483 | 0.148462 | -346.862839 | -346.855561 | -346.854617 | -346.894191 | 26.546 | CC1OCOC1C | CC1OCOC1C | true | CC1CCCC1C | C1COCO1 | 102.133 | 25.961 | 0.7677 | 2 | 0 |
38,293 | 3.86662 | 1.70639 | 1.68002 | 2.059 | 69.2 | -0.2354 | 0.0583 | 0.2937 | 852.6955 | 0.138777 | -421.722497 | -421.716842 | -421.715898 | -421.752184 | 24.94 | C1C2OC1C1C3OC1C23 | C1C2OC1C1C3OC1C23 | true | C1C2CC1C1C3CC1C23 | C1C2OC1C1C3OC1C23 | 124.139 | 28.919 | 0.1709 | 2 | 0 |
7,558 | 3.5167 | 1.27558 | 1.098 | 1.6598 | 65.42 | -0.2394 | 0.0762 | 0.3156 | 1,134.0756 | 0.151094 | -422.037588 | -422.028409 | -422.027465 | -422.071392 | 33.22 | COCC1(O)CC1O | COCC1(O)CC1O | true | CCCC1(C)CC1C | C1CC1 | 118.132 | 27.4496 | -0.8715 | 3 | 2 |
69,911 | 2.88488 | 1.70993 | 1.39041 | 1.7979 | 72.33 | -0.2305 | -0.0001 | 0.2304 | 960.5688 | 0.137393 | -417.949007 | -417.941784 | -417.94084 | -417.980411 | 28.962 | CC12NC1C1NC2C1=O | CC12NC1C1NC2C1=O | true | CC1C2CC1C1(C)CC21 | O=C1C2NC1C1NC21 | 124.143 | 31.0474 | -1.36 | 3 | 2 |
77,234 | 3.2431 | 1.0942 | 0.91721 | 2.1321 | 69.29 | -0.2496 | -0.0403 | 0.2093 | 1,257.2055 | 0.132221 | -458.953729 | -458.94435 | -458.943406 | -458.98961 | 32.026 | CC1C(OC1C=O)C=O | CC1C(C=O)OC1C=O | false | CCC1CC(CC)C1C | C1COC1 | 128.127 | 29.953 | -0.2123 | 3 | 0 |
109,975 | 2.22907 | 1.1725 | 0.86077 | 3.7187 | 84.86 | -0.233 | 0.0255 | 0.2585 | 1,407.8659 | 0.182052 | -383.270219 | -383.260426 | -383.259481 | -383.305216 | 35.549 | CCC1C(CN1C)C#N | CCC1C(C#N)CN1C | false | CCC1CC(C)C1CC | C1CNC1 | 124.187 | 35.812 | 0.85018 | 2 | 0 |
97,808 | 2.9544 | 0.72025 | 0.61947 | 1.0888 | 87.14 | -0.2279 | 0.0203 | 0.2482 | 1,838.4356 | 0.168877 | -403.081966 | -403.071547 | -403.070602 | -403.119292 | 36.505 | CCN1CC1C#CCO | CCN1CC1C#CCO | true | CCCCC1CC1CC | C1CN1 | 125.171 | 35.8968 | -0.3138 | 2 | 1 |
60,535 | 2.37646 | 1.23152 | 1.02687 | 0.966 | 92.64 | -0.2291 | 0.0792 | 0.3083 | 1,355.7078 | 0.238119 | -369.592231 | -369.581326 | -369.580382 | -369.627451 | 42.075 | CC(N1CC1)C(C)(C)C | CC(N1CC1)C(C)(C)C | true | CC(C1CC1)C(C)(C)C | C1CN1 | 127.231 | 40.49 | 1.7366 | 1 | 0 |
54,591 | 2.77314 | 1.55739 | 1.17672 | 2.2821 | 68.46 | -0.2473 | -0.0352 | 0.2121 | 1,059.1577 | 0.134101 | -458.932781 | -458.924405 | -458.923461 | -458.966404 | 30.489 | CC(=O)C12COC1CO2 | CC(=O)C12COC1CO2 | true | CC(C)C12CCC1CC2 | C1OC2COC12 | 128.127 | 29.104 | -0.2568 | 3 | 0 |
14,240 | 3.28068 | 1.84933 | 1.76677 | 2.5764 | 66.77 | -0.244 | 0.0651 | 0.3092 | 856.1921 | 0.154257 | -384.908738 | -384.901385 | -384.900441 | -384.940544 | 28.63 | CC1OC2C(O)CC12 | CC1OC2C(O)CC12 | true | CC1CC2C(C)CC12 | C1CC2OCC12 | 114.144 | 28.4488 | 0.1545 | 2 | 1 |
75,766 | 2.48776 | 1.33292 | 1.16223 | 4.0929 | 66.58 | -0.2704 | -0.0215 | 0.2489 | 1,098.6027 | 0.111429 | -453.974433 | -453.965465 | -453.964521 | -454.008198 | 32.018 | CC1(OC(=O)C1N)C#N | CC1(C#N)OC(=O)C1N | false | CCC1(C)CC(C)C1C | O=C1CCO1 | 126.115 | 28.0854 | -0.84722 | 4 | 1 |
675 | 6.05816 | 4.41757 | 3.28824 | 1.5611 | 52.46 | -0.2482 | 0.0925 | 0.3407 | 464.1143 | 0.122247 | -270.422403 | -270.417487 | -270.416543 | -270.450398 | 19.082 | C1C2COCC12 | C1OCC2CC12 | false | C1CC2CC2C1 | C1OCC2CC12 | 84.118 | 22.416 | 0.6527 | 1 | 0 |
111,384 | 2.23985 | 1.67517 | 1.15302 | 3.0989 | 71.3 | -0.2568 | -0.0019 | 0.255 | 1,070.5757 | 0.13661 | -417.960741 | -417.95244 | -417.951495 | -417.993817 | 30.862 | OCC1C2CN2C1C#N | N#CC1C(CO)C2CN12 | false | CCC1C(CC)C2CC12 | C1CN2CC12 | 124.143 | 30.4708 | -0.81512 | 3 | 1 |
99,288 | 2.62307 | 0.97351 | 0.87074 | 1.6684 | 78.98 | -0.232 | -0.0163 | 0.2157 | 1,461.8759 | 0.179482 | -424.218256 | -424.207938 | -424.206994 | -424.255901 | 36.365 | CCC(=O)COC1CC1 | CCC(=O)COC1CC1 | true | CCC(C)CCC1CC1 | C1CC1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
19,022 | 4.59307 | 1.73961 | 1.73046 | 2.6747 | 68.1 | -0.2187 | 0.0633 | 0.282 | 838.075 | 0.142752 | -363.77012 | -363.763525 | -363.762581 | -363.800521 | 26.278 | CN1C2C1C1OCC21 | CN1C2C3COC3C21 | false | CC1C2C3CCC3C12 | C1OC2C1C1NC12 | 111.144 | 28.569 | -0.3024 | 2 | 0 |
82,648 | 2.27419 | 1.73232 | 1.3368 | 1.6807 | 86.27 | -0.2138 | 0.0869 | 0.3007 | 1,105.1268 | 0.193492 | -367.155228 | -367.146081 | -367.145137 | -367.188335 | 35.428 | CC1N2CC3C1(C)C23C | CC1N2CC3C1(C)C32C | false | CC1C2CC3C1(C)C23C | C1C2C3CN1C23 | 123.199 | 36.17 | 1.0989 | 1 | 0 |
67,648 | 3.21357 | 1.80963 | 1.59337 | 2.7896 | 73.55 | -0.2038 | 0.0725 | 0.2763 | 895.7555 | 0.150307 | -401.881876 | -401.875365 | -401.874421 | -401.912277 | 27.728 | OC12C3CC4CN(C13)C24 | OC12C3CC4CN(C41)C32 | false | CC12C3CC4CC(C41)C32 | C1C2CN3C2C2C1C23 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
96,659 | 4.32836 | 0.8537 | 0.7171 | 0.7796 | 80.56 | -0.2267 | -0.0487 | 0.178 | 1,519.5672 | 0.122554 | -434.071523 | -434.061778 | -434.060834 | -434.106437 | 34.749 | CN=C(N)NC(=O)C#C | C#CC(=O)NC(N)=NC | false | CCC(C)CC(C)CC | 125.131 | 34.5221 | -1.3197 | 2 | 2 | |
73,965 | 3.46092 | 1.808 | 1.51614 | 2.6483 | 81.58 | -0.1994 | -0.042 | 0.1574 | 915.8587 | 0.148327 | -364.683941 | -364.677084 | -364.67614 | -364.714963 | 28.044 | CC1=C2C3C4C(C1)C2N34 | CC1=C2C3C(C1)C1C2N31 | false | CC1CC2C3C1C1C2C31 | C1=C2C3C(C1)C1C2N31 | 119.167 | 34.01 | 0.7714 | 1 | 0 |
67,955 | 2.25345 | 1.75987 | 1.28377 | 3.564 | 74.53 | -0.2274 | -0.0324 | 0.1949 | 1,051.9443 | 0.159091 | -423.040507 | -423.032347 | -423.031403 | -423.073401 | 31.55 | CC12CC(=O)C1OCC2 | CC12CCOC1C(=O)C2 | false | CC1CC2(C)CCCC12 | O=C1CC2CCOC12 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
125,620 | 3.08396 | 1.18206 | 0.87635 | 3.4587 | 79.53 | -0.2195 | 0.0308 | 0.2503 | 1,328.8534 | 0.159017 | -419.237592 | -419.227738 | -419.226794 | -419.272738 | 34.841 | CC1=NNC(CO)=C1C | Cc1n[nH]c(CO)c1C | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 126.159 | 33.9845 | 0.51884 | 2 | 2 |
81,781 | 2.04037 | 1.69337 | 1.28006 | 1.5949 | 88.49 | -0.221 | 0.0767 | 0.2977 | 1,169.5453 | 0.215558 | -368.386185 | -368.3761 | -368.375156 | -368.419898 | 39.399 | CC1N2CC2(C)C1(C)C | CC1N2CC2(C)C1(C)C | true | CC1C2CC2(C)C1(C)C | C1CN2CC12 | 125.215 | 38.354 | 1.489 | 1 | 0 |
1,617 | 4.03849 | 1.83698 | 1.5938 | 1.3225 | 65.73 | -0.2636 | 0.0312 | 0.2948 | 851.9154 | 0.145386 | -309.686862 | -309.678138 | -309.677194 | -309.719333 | 31.694 | CC(C)C(O)C#C | C#CC(O)C(C)C | false | CCC(C)C(C)C | 98.145 | 29.6778 | 0.6365 | 1 | 1 | |
133,556 | 2.92438 | 1.3961 | 1.2621 | 2.8906 | 54.18 | -0.2582 | 0.0538 | 0.3121 | 990.2457 | 0.097108 | -568.145386 | -568.137864 | -568.13692 | -568.17805 | 27.925 | FC(F)(F)C12CC1CO2 | FC(F)(F)C12CC1CO2 | true | CC(C)(C)C12CCC1C2 | C1OC2CC12 | 138.088 | 22.845 | 1.3376 | 1 | 0 |
37,309 | 3.15748 | 1.6812 | 1.36646 | 1.1965 | 79.66 | -0.2365 | 0.0193 | 0.2559 | 987.4989 | 0.161797 | -385.860624 | -385.853649 | -385.852705 | -385.89184 | 28.663 | C1C2C1C1C=CCOC21 | C1=CC2C3CC3C2OC1 | false | C1CCC2C(C1)C1CC21 | C1=CC2C3CC3C2OC1 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
107,966 | 2.62016 | 1.37062 | 1.32391 | 1.0884 | 82.84 | -0.2512 | 0.0798 | 0.331 | 1,128.5326 | 0.181824 | -387.025441 | -387.016784 | -387.015839 | -387.058512 | 34.035 | CCC12CC3C1CC23O | CCC12CC3C1CC32O | false | CCC12CC3C1CC32C | C1C2C3CC2C13 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
105,716 | 2.26944 | 1.48911 | 1.1889 | 1.5513 | 83.18 | -0.2437 | 0.007 | 0.2508 | 1,150.3035 | 0.157113 | -385.859539 | -385.850307 | -385.849363 | -385.893517 | 34.597 | CCC1(OCC=C1)C#C | C#CC1(CC)C=CCO1 | false | CCC1(CC)CCCC1 | C1=CCOC1 | 122.167 | 36.947 | 1.3548 | 1 | 0 |
102,494 | 1.65646 | 1.32448 | 0.93229 | 1.3301 | 91.99 | -0.2598 | 0.0755 | 0.3352 | 1,475.0837 | 0.249189 | -390.695833 | -390.6839 | -390.682955 | -390.732167 | 44.907 | CCC(CO)C(C)(C)C | CCC(CO)C(C)(C)C | true | CCC(CC)C(C)(C)C | 130.231 | 40.3218 | 2.051 | 1 | 1 | |
73,612 | 2.3428 | 1.6596 | 1.32264 | 4.1795 | 69.13 | -0.2673 | 0.0261 | 0.2934 | 999.8041 | 0.124848 | -437.881358 | -437.873486 | -437.872542 | -437.91364 | 29.804 | OC12COCC1C2C#N | N#CC1C2COCC12O | false | CCC1C2CCCC12C | C1OCC2CC12 | 125.127 | 28.3618 | -0.48272 | 3 | 1 |
39,604 | 3.30872 | 1.57512 | 1.13275 | 2.0186 | 71.07 | -0.2454 | 0.0091 | 0.2545 | 1,050.3569 | 0.1514 | -439.094944 | -439.088145 | -439.0872 | -439.126005 | 27.45 | C1COC2OC=NC2C1 | C1=NC2CCCOC2O1 | false | C1CCC2CCCC2C1 | C1=NC2CCCOC2O1 | 127.143 | 32.339 | 0.55 | 3 | 0 |
48,835 | 3.58476 | 1.37349 | 1.16088 | 2.6235 | 70.35 | -0.2477 | -0.0285 | 0.2192 | 1,041.223 | 0.125001 | -437.894809 | -437.887267 | -437.886323 | -437.926965 | 28.338 | O=CC12CC1COC=N2 | O=CC12CC1COC=N2 | true | CCC12CCCCC1C2 | C1=NC2CC2CO1 | 125.127 | 31.346 | 0.0025 | 3 | 0 |
102,153 | 2.30483 | 1.17182 | 0.89999 | 2.624 | 78.25 | -0.2396 | -0.0204 | 0.2192 | 1,349.4596 | 0.154371 | -422.998202 | -422.987451 | -422.986506 | -423.034767 | 37.468 | COC(CC#C)C(C)=O | C#CCC(OC)C(C)=O | false | CCCC(CC)C(C)C | 126.155 | 34.928 | 0.6137 | 2 | 0 | |
14,529 | 4.1109 | 1.36356 | 1.35638 | 1.331 | 75.19 | -0.2338 | 0.0669 | 0.3008 | 1,035.9025 | 0.176447 | -348.975966 | -348.96747 | -348.966525 | -349.009282 | 31.922 | OC1(CC1)C1CCC1 | OC1(C2CCC2)CC1 | false | CC1(C2CCC2)CC1 | C1CC(C2CC2)C1 | 112.172 | 31.5248 | 1.3114 | 1 | 1 |
101,731 | 2.85428 | 0.86195 | 0.71819 | 1.242 | 87.12 | -0.2231 | 0.0891 | 0.3123 | 1,678.2765 | 0.214749 | -405.509929 | -405.498902 | -405.497958 | -405.546832 | 39.594 | COC(C)CN1CC1C | COC(C)CN1CC1C | true | CCC(C)CC1CC1C | C1CN1 | 129.203 | 37.506 | 0.7254 | 2 | 0 |
33,817 | 2.29039 | 1.59029 | 1.10431 | 1.9011 | 81.45 | -0.2385 | -0.006 | 0.2325 | 1,103.3578 | 0.109403 | -383.383255 | -383.374924 | -383.37398 | -383.416015 | 31.955 | C#CC12CCC1(O2)C#C | C#CC12CCC1(C#C)O2 | false | CCC12CCC1(CC)C2 | C1CC2OC12 | 118.135 | 33.447 | 0.5544 | 1 | 0 |
72,648 | 2.08199 | 1.90597 | 1.63401 | 2.7303 | 75.1 | -0.2424 | 0.0187 | 0.2611 | 966.0772 | 0.158849 | -423.026085 | -423.017758 | -423.016814 | -423.058363 | 33.226 | OC12CCC1(O)C=CC2 | OC12C=CCC1(O)CC2 | false | CC12CCCC1(C)CC2 | C1=CC2CCC2C1 | 126.155 | 32.8906 | 0.2023 | 2 | 2 |
62,312 | 3.63247 | 1.45293 | 1.19193 | 2.3218 | 65.27 | -0.2542 | 0.005 | 0.2592 | 982.2406 | 0.09985 | -436.588818 | -436.581691 | -436.580747 | -436.620337 | 27.597 | OC1(C#N)C2C3OC2C13 | N#CC1(O)C2C3OC2C31 | false | CCC1(C)C2C3CC2C31 | C1C2C3OC2C13 | 123.111 | 26.2038 | -0.73192 | 3 | 1 |
11,559 | 6.5146 | 1.01365 | 0.94359 | 2.9563 | 62.36 | -0.2687 | 0.0032 | 0.2719 | 1,222.6368 | 0.128707 | -420.886652 | -420.878223 | -420.877278 | -420.920844 | 29.467 | OCC(=O)OC1CC1 | O=C(CO)OC1CC1 | false | CCC(C)CC1CC1 | C1CC1 | 116.116 | 26.1998 | -0.3157 | 3 | 1 |
82,368 | 2.47649 | 1.66987 | 1.35945 | 2.1958 | 66.83 | -0.2449 | -0.0488 | 0.1962 | 987.0211 | 0.13535 | -458.945507 | -458.937602 | -458.936658 | -458.978296 | 30.189 | OC1C2CC2OC1C=O | O=CC1OC2CC2C1O | false | CCC1CC2CC2C1C | C1CC2CC2O1 | 128.127 | 28.8388 | -0.6665 | 3 | 1 |
65,789 | 2.68419 | 1.49289 | 1.29271 | 0.7093 | 74.06 | -0.2456 | 0.0169 | 0.2624 | 1,061.4925 | 0.16045 | -419.197511 | -419.189176 | -419.188232 | -419.23077 | 31.453 | CC1(CN=CO1)C1CN1 | CC1(C2CN2)CN=CO1 | false | CC1(C2CC2)CCCC1 | C1=NCC(C2CN2)O1 | 126.159 | 34.6397 | -0.2246 | 3 | 1 |
81,688 | 2.44232 | 1.41087 | 1.32642 | 1.625 | 84.07 | -0.2473 | 0.0589 | 0.3062 | 1,142.9451 | 0.208311 | -388.293726 | -388.28522 | -388.284276 | -388.326297 | 34.433 | CC1CC2CC(C1)C2O | CC1CC2CC(C1)C2O | true | CC1CC2CC(C1)C2C | C1CC2CC(C1)C2 | 126.199 | 36.0018 | 1.4133 | 1 | 1 |
3,450 | 4.35577 | 2.79812 | 2.06187 | 2.3021 | 59.15 | -0.2359 | 0.0736 | 0.3096 | 662.9162 | 0.13951 | -325.761942 | -325.755815 | -325.754871 | -325.79173 | 24.159 | OC1CCC2NC12 | OC1CCC2NC12 | true | CC1CCC2CC12 | C1CC2NC2C1 | 99.133 | 25.9525 | -0.5185 | 2 | 2 |
98,512 | 2.27548 | 1.3842 | 0.94656 | 1.7243 | 74.1 | -0.26 | -0.0393 | 0.2207 | 1,257.1332 | 0.145212 | -439.093039 | -439.083514 | -439.08257 | -439.128069 | 33.748 | CCC(=O)C1(CN1)C=O | CCC(=O)C1(C=O)CN1 | false | CCC(C)C1(CC)CC1 | C1CN1 | 127.143 | 32.0957 | -0.4936 | 3 | 1 |
87,800 | 2.71655 | 1.40198 | 1.18993 | 1.313 | 82.56 | -0.2335 | 0.0707 | 0.3042 | 1,146.8873 | 0.181994 | -387.042612 | -387.033795 | -387.032851 | -387.075741 | 34.548 | CC1CC11CC2C(O)C12 | CC1CC12CC1C(O)C12 | false | CC1C2CC3(CC3C)C12 | C1C2CC3(CC3)C12 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
31,308 | 2.35405 | 1.5509 | 0.94056 | 6.46 | 74.23 | -0.2299 | -0.0354 | 0.1945 | 1,167.3868 | 0.101397 | -436.711429 | -436.703484 | -436.70254 | -436.744504 | 28.348 | COC1=C(OC=C1)C#N | COc1ccoc1C#N | false | CCC1CCCC1CC | c1ccoc1 | 123.111 | 29.975 | 1.15988 | 3 | 0 |
36,498 | 4.22145 | 1.03268 | 0.94223 | 4.3528 | 79.11 | -0.2231 | 0.023 | 0.2462 | 1,266.7227 | 0.161261 | -382.060576 | -382.052556 | -382.051611 | -382.093607 | 30.819 | N#CCN1CCC2CC12 | N#CCN1CCC2CC21 | false | CCCC1CCC2CC12 | C1CC2CC2N1 | 122.171 | 33.698 | 0.60418 | 2 | 0 |
4,633 | 6.90787 | 1.41348 | 1.17338 | 4.4622 | 58.83 | -0.246 | -0.0445 | 0.2015 | 907.5439 | 0.059703 | -417.288087 | -417.281752 | -417.280807 | -417.31871 | 23.135 | O=C1OC=C(O1)C#C | C#Cc1coc(=O)o1 | false | CCC1CCC(C)C1 | O=c1occo1 | 110.068 | 25.179 | 0.2141 | 3 | 0 |
33,507 | 2.67034 | 1.20634 | 0.92899 | 3.6553 | 76.38 | -0.2875 | 0.005 | 0.2924 | 1,279.1747 | 0.146749 | -401.922737 | -401.913946 | -401.913002 | -401.956956 | 32.24 | N#CC1(CC2CC2)CO1 | N#CC1(CC2CC2)CO1 | true | CCC1(CC2CC2)CC1 | C1CC1CC1CO1 | 123.155 | 31.637 | 1.07908 | 2 | 0 |
103,802 | 2.66822 | 1.20108 | 1.06945 | 4.409 | 72.75 | -0.251 | 0.0369 | 0.2879 | 1,213.5683 | 0.158105 | -456.357665 | -456.347823 | -456.346879 | -456.392533 | 36.161 | CC1(CO)CN1C(N)=O | CC1(CO)CN1C(N)=O | true | CCC1(C)CC1C(C)C | C1CN1 | 130.147 | 31.7802 | -0.8683 | 2 | 2 |
63,818 | 3.18989 | 1.53309 | 1.3644 | 2.8438 | 78.18 | -0.2268 | 0.0688 | 0.2957 | 1,032.2774 | 0.170464 | -403.074301 | -403.066268 | -403.065324 | -403.10617 | 32.595 | CC1(C)OC2C3NC3C12 | CC1(C)OC2C3NC3C21 | false | CC1(C)CC2C3CC3C21 | C1OC2C1C1NC12 | 125.171 | 33.1537 | 0.134 | 2 | 1 |
105,679 | 1.92522 | 1.57032 | 1.18864 | 2.719 | 72.4 | -0.2496 | -0.0408 | 0.2089 | 1,153.8533 | 0.155651 | -460.138178 | -460.128298 | -460.127354 | -460.173518 | 34.664 | COC1(COC1C)C=O | COC1(C=O)COC1C | false | CCC1(CC)CCC1C | C1COC1 | 130.143 | 31.218 | -0.0108 | 3 | 0 |
7,594 | 2.64206 | 1.77123 | 1.42425 | 2.7527 | 70.86 | -0.2513 | 0.0694 | 0.3207 | 991.3534 | 0.174866 | -386.127396 | -386.118031 | -386.117086 | -386.160635 | 35.439 | CC(O)C1(C)CC1O | CC(O)C1(C)CC1O | true | CC(C)C1(C)CC1C | C1CC1 | 116.16 | 30.4116 | 0.1381 | 2 | 2 |
117,370 | 5.51387 | 0.67205 | 0.62382 | 2.3141 | 81.03 | -0.2499 | 0.0322 | 0.2821 | 1,836.6739 | 0.182225 | -420.391331 | -420.38136 | -420.380416 | -420.427412 | 35.567 | CCOC(=N)CC1CN1 | CCOC(=N)CC1CN1 | true | CCCC(C)CC1CC1 | C1CN1 | 128.175 | 35.7604 | 0.36207 | 3 | 2 |
104,324 | 3.02909 | 1.28939 | 1.20483 | 1.5994 | 70.14 | -0.2544 | 0.0576 | 0.312 | 1,107.2568 | 0.159077 | -460.150488 | -460.141948 | -460.141004 | -460.183443 | 33.081 | OCC1(O)CCC2OC12 | OCC1(O)CCC2OC21 | false | CCC1(C)CCC2CC21 | C1CC2OC2C1 | 130.143 | 29.9306 | -0.729 | 3 | 2 |
121,551 | 5.90932 | 0.45337 | 0.45187 | 4.0717 | 83.13 | -0.2624 | 0.013 | 0.2754 | 2,419.4281 | 0.144823 | -401.920715 | -401.91013 | -401.909186 | -401.959259 | 35.135 | CCOCC#CCC#N | CCOCC#CCC#N | true | CCCCCCCCC | 123.155 | 34.499 | 0.93998 | 2 | 0 | |
109,475 | 2.10004 | 1.73017 | 0.99256 | 2.6624 | 75.59 | -0.2147 | -0.0133 | 0.2014 | 1,187.8511 | 0.146554 | -439.11874 | -439.109467 | -439.108523 | -439.152874 | 33.427 | COC1C(=O)NC=C1C | COC1C(=O)NC=C1C | true | CCC1C(C)CCC1C | O=C1CC=CN1 | 127.143 | 32.6967 | 0.035 | 2 | 1 |
54,351 | 1.994 | 1.82155 | 1.10401 | 4.3026 | 71.16 | -0.2499 | 0.008 | 0.2579 | 1,087.6576 | 0.122712 | -437.857779 | -437.848688 | -437.847744 | -437.89266 | 32.906 | NC(=O)C1(COC1)C#C | C#CC1(C(N)=O)COC1 | false | CCC1(C(C)C)CCC1 | C1COC1 | 125.127 | 31.2794 | -0.8785 | 2 | 1 |
66,231 | 4.471 | 0.62475 | 0.6082 | 3.386 | 80.17 | -0.2694 | 0.0333 | 0.3027 | 1,839.1552 | 0.169501 | -403.152508 | -403.142626 | -403.141682 | -403.188182 | 35.938 | OC1(CCCC#N)CC1 | N#CCCCC1(O)CC1 | false | CCCCCC1(C)CC1 | C1CC1 | 125.171 | 33.6478 | 1.20518 | 2 | 1 |
36,633 | 6.30643 | 0.71947 | 0.65627 | 5.0863 | 74.43 | -0.258 | 0.012 | 0.2699 | 1,629.5169 | 0.136972 | -418.047297 | -418.038527 | -418.037583 | -418.08246 | 30.137 | N#CCCC1=NCCO1 | N#CCCC1=NCCO1 | true | CCCCC1CCCC1 | C1=NCCO1 | 124.143 | 33.101 | 0.71888 | 3 | 0 |
45,658 | 3.20127 | 1.74831 | 1.14685 | 3.7171 | 74.19 | -0.2382 | -0.0482 | 0.19 | 994.0697 | 0.115616 | -416.870781 | -416.864077 | -416.863133 | -416.902014 | 25.827 | O=C1CN=C2C=CCN12 | O=C1CN=C2C=CCN12 | true | CC1CCC2CCCC12 | O=C1CN=C2C=CCN12 | 122.127 | 33.155 | -0.2031 | 2 | 0 |
79,284 | 2.25346 | 2.17905 | 1.61899 | 3.0951 | 66.81 | -0.2412 | -0.0209 | 0.2203 | 877.3705 | 0.126551 | -437.882524 | -437.875778 | -437.874834 | -437.913483 | 27.122 | OC1C2C3N2CC1C3=O | O=C1C2CN3C1C3C2O | false | CC1C2CC3C1C3C2C | O=C1C2CC3C1N3C2 | 125.127 | 28.7858 | -1.3874 | 3 | 1 |
55,609 | 5.16774 | 0.77921 | 0.68016 | 3.5265 | 63.98 | -0.2717 | -0.0184 | 0.2533 | 1,542.5617 | 0.10029 | -507.215316 | -507.206159 | -507.205215 | -507.250491 | 31.416 | NC(=O)NC(=O)OC=N | N=COC(=O)NC(N)=O | false | CCCC(C)CC(C)C | 131.091 | 27.9838 | -0.60163 | 4 | 3 | |
5,780 | 6.01902 | 1.39078 | 1.24084 | 3.2198 | 70.88 | -0.2071 | 0.0326 | 0.2397 | 979.8597 | 0.133192 | -342.809847 | -342.802954 | -342.80201 | -342.842138 | 26.067 | C1CC1C1=CNC=N1 | c1nc(C2CC2)c[nH]1 | false | C1CCC(C2CC2)C1 | c1nc(C2CC2)c[nH]1 | 108.144 | 30.5627 | 1.2871 | 1 | 1 |
92,980 | 2.66608 | 1.58305 | 1.21411 | 1.9022 | 71.44 | -0.2483 | 0.0188 | 0.2671 | 1,058.5292 | 0.148362 | -439.075828 | -439.067714 | -439.06677 | -439.109113 | 30.103 | CC1OC=NC1C1CO1 | CC1OC=NC1C1CO1 | true | CC1CCCC1C1CC1 | C1=NC(C2CO2)CO1 | 127.143 | 32.567 | 0.2008 | 3 | 0 |
111,183 | 2.86949 | 1.22866 | 0.98386 | 3.5694 | 77.5 | -0.2659 | 0.0231 | 0.2889 | 1,224.4258 | 0.148065 | -401.900448 | -401.89222 | -401.891275 | -401.933656 | 30.67 | COC1C2CC1C2C#N | COC1C2CC1C2C#N | true | CCC1C2CC1C2CC | C1C2CC1C2 | 123.155 | 31.497 | 0.79088 | 2 | 0 |
87,752 | 4.72582 | 0.85816 | 0.81589 | 3.0209 | 77.29 | -0.2353 | -0.034 | 0.2013 | 1,445.7881 | 0.156507 | -423.001806 | -422.992592 | -422.991647 | -423.036693 | 33.431 | CC1CC11CC(O1)C=O | CC1CC12CC(C=O)O2 | false | CCC1CC2(C1)CC2C | C1CC2(CC2)O1 | 126.155 | 32.066 | 0.7528 | 2 | 0 |
131,242 | 5.57474 | 1.3377 | 1.07882 | 2.7919 | 62.49 | -0.2199 | -0.0249 | 0.195 | 992.779 | 0.079878 | -468.801998 | -468.795745 | -468.7948 | -468.832532 | 24.354 | OC1=CN2C=NOC2=N1 | Oc1cn2cnoc2n1 | false | CC1CC2CCCC2C1 | c1cn2cnoc2n1 | 125.087 | 26.9178 | 0.0279 | 5 | 1 |
46,764 | 2.45011 | 1.854 | 1.26694 | 2.6864 | 79.16 | -0.2339 | -0.0143 | 0.2196 | 1,026.1628 | 0.161702 | -385.941491 | -385.934144 | -385.9332 | -385.973585 | 29.24 | O=C1CCC2C=CCC12 | O=C1CCC2C=CCC12 | true | CC1CCC2CCCC12 | O=C1CCC2C=CCC12 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
36,304 | 3.85968 | 1.05447 | 1.0078 | 1.4478 | 73.42 | -0.2477 | 0.0568 | 0.3045 | 1,218.0408 | 0.135285 | -421.759614 | -421.751476 | -421.750532 | -421.793212 | 30.389 | C#CCC1C2OCOC12 | C#CCC1C2OCOC12 | true | CCCC1C2CCCC12 | C1OC2CC2O1 | 124.139 | 31.553 | 0.381 | 2 | 0 |
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