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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
132,629 | 3.23297 | 1.34678 | 0.95159 | 2.9544 | 69.06 | -0.2089 | -0.0178 | 0.1911 | 1,125.8639 | 0.101969 | -478.032219 | -478.024732 | -478.023787 | -478.063895 | 29.284 | NC1=CN=C(F)C(O)=C1 | Nc1cnc(F)c(O)c1 | false | CC1CCC(C)C(C)C1 | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
20,297 | 5.22766 | 1.58248 | 1.52849 | 1.8492 | 68.54 | -0.2301 | 0.0816 | 0.3117 | 878.9237 | 0.143921 | -363.746397 | -363.7399 | -363.738956 | -363.777332 | 25.299 | C1OC1C1C2CN1C2 | C1OC1C1C2CN1C2 | true | C1CC1C1C2CC1C2 | C1OC1C1C2CN1C2 | 111.144 | 28.591 | -0.3008 | 2 | 0 |
3,820 | 10.19976 | 2.09928 | 1.74096 | 2.5558 | 47.78 | -0.3231 | -0.097 | 0.2261 | 622.6547 | 0.044962 | -354.290746 | -354.285702 | -354.284758 | -354.319736 | 17.126 | N#CC1=NC=NO1 | N#Cc1ncno1 | false | CCC1CCCC1 | c1ncon1 | 95.061 | 19.013 | -0.05872 | 4 | 0 |
52,423 | 5.50675 | 0.51431 | 0.49011 | 5.0603 | 74.38 | -0.275 | 0.0084 | 0.2835 | 2,152.8075 | 0.157256 | -460.159896 | -460.150124 | -460.149179 | -460.196872 | 33.226 | O=COCCCC1CO1 | O=COCCCC1CO1 | true | CCCCCCC1CC1 | C1CO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
14,449 | 3.58145 | 2.39753 | 2.02366 | 1.7042 | 68.14 | -0.2262 | -0.0038 | 0.2224 | 736.5806 | 0.130521 | -346.534735 | -346.528433 | -346.527488 | -346.564667 | 25.856 | CC12OC3C1C=CC23 | CC12OC3C1C=CC32 | false | CC12CC3C1CCC32 | C1=CC2C3OC2C13 | 108.14 | 29.398 | 0.9597 | 1 | 0 |
120,420 | 3.04948 | 0.89069 | 0.76821 | 2.1879 | 68.42 | -0.2494 | 0.0001 | 0.2495 | 1,477.847 | 0.14709 | -476.232767 | -476.223161 | -476.222216 | -476.268102 | 33.891 | NC1C(CCO)OC1=O | NC1C(=O)OC1CCO | false | CCCC1CC(C)C1C | O=C1CCO1 | 131.131 | 29.5582 | -1.3785 | 4 | 2 |
123,383 | 3.61659 | 1.04264 | 0.95614 | 4.4092 | 68.38 | -0.2448 | -0.0353 | 0.2095 | 1,215.0063 | 0.100534 | -432.777129 | -432.769101 | -432.768157 | -432.81111 | 28.831 | C#CCNC1=NON=C1 | C#CCNc1cnon1 | false | CCCCC1CCCC1 | c1cnon1 | 123.115 | 31.6207 | 0.1147 | 4 | 1 |
61,249 | 3.34449 | 0.8376 | 0.79968 | 4.6594 | 73.15 | -0.2784 | 0.0272 | 0.3056 | 1,480.853 | 0.145123 | -439.076239 | -439.06636 | -439.065416 | -439.111976 | 34.758 | CC1OC1C(O)CC#N | CC1OC1C(O)CC#N | true | CCCC(C)C1CC1C | C1CO1 | 127.143 | 30.5718 | 0.04828 | 3 | 1 |
92,071 | 2.85986 | 1.53238 | 1.09373 | 3.3831 | 71.18 | -0.2441 | 0.0112 | 0.2553 | 1,098.3743 | 0.149497 | -439.103936 | -439.095923 | -439.094979 | -439.136562 | 30.818 | NC1CC2CC2OC1=O | NC1CC2CC2OC1=O | true | CC1CC2CC2CC1C | O=C1CCC2CC2O1 | 127.143 | 30.5794 | -0.3509 | 3 | 1 |
74,677 | 3.0411 | 1.677 | 1.49713 | 0.3781 | 84.82 | -0.2147 | 0.0182 | 0.2329 | 976.133 | 0.161556 | -348.758909 | -348.751889 | -348.750945 | -348.789907 | 29.355 | CC1=CC2C=CC3C2C13 | CC1=CC2C=CC3C1C23 | false | CC1CC2CCC3C1C23 | C1=CC2C3C=CC1C23 | 118.179 | 36.857 | 1.9945 | 0 | 0 |
1,366 | 8.95139 | 1.45747 | 1.26307 | 5.8999 | 54.85 | -0.2937 | -0.0832 | 0.2104 | 846.9512 | 0.064294 | -322.161948 | -322.154824 | -322.15388 | -322.193705 | 23.798 | O=C(CC#N)C#C | C#CC(=O)CC#N | false | CCCC(C)CC | 93.085 | 24.07 | 0.10238 | 2 | 0 | |
106,543 | 2.19943 | 1.68876 | 1.18369 | 2.0862 | 68.95 | -0.2272 | -0.0004 | 0.2268 | 1,074.9969 | 0.134295 | -458.908343 | -458.899672 | -458.898727 | -458.941788 | 32.024 | COC12CC(C1O)C2=O | COC12CC(C1=O)C2O | false | CCC12CC(C1C)C2C | O=C1C2CC1C2 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
46,313 | 3.2469 | 1.38218 | 1.27107 | 4.5704 | 67.32 | -0.2452 | -0.0154 | 0.2298 | 1,017.2045 | 0.113036 | -457.782784 | -457.775466 | -457.774522 | -457.815012 | 27.1 | O=C1OCC11OCC=C1 | O=C1OCC12C=CCO2 | false | CC1CCC12CCCC2 | O=C1OCC12C=CCO2 | 126.111 | 28.782 | -0.1316 | 3 | 0 |
7,608 | 3.45946 | 1.59622 | 1.31946 | 2.8396 | 65.46 | -0.2381 | 0.0296 | 0.2677 | 975.3996 | 0.141019 | -401.026976 | -401.018318 | -401.017374 | -401.059723 | 32.452 | CC1CC1(O)C(N)=O | CC1CC1(O)C(N)=O | true | CC(C)C1(C)CC1C | C1CC1 | 115.132 | 27.9252 | -0.7574 | 2 | 2 |
89,736 | 2.35151 | 1.40541 | 1.19776 | 1.7889 | 85.35 | -0.2525 | 0.0778 | 0.3303 | 1,200.9761 | 0.20349 | -388.272946 | -388.263086 | -388.262142 | -388.306878 | 38.075 | CC1CC2(CO2)C1(C)C | CC1CC2(CO2)C1(C)C | true | CC1CC2(CC2)C1(C)C | C1CC2(C1)CO2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
34,413 | 2.70689 | 1.5418 | 1.28986 | 4.6748 | 71.89 | -0.2502 | 0.0162 | 0.2664 | 1,019.6686 | 0.138242 | -417.999746 | -417.992224 | -417.99128 | -418.031824 | 28.976 | N#CC12CCOC1CN2 | N#CC12CCOC1CN2 | true | CCC12CCCC1CC2 | C1CC2NCC2O1 | 124.143 | 30.7037 | -0.35912 | 3 | 1 |
42,093 | 3.62498 | 1.21897 | 1.19181 | 1.2957 | 84.23 | -0.2325 | 0.0247 | 0.2572 | 1,162.4533 | 0.184708 | -387.114814 | -387.106804 | -387.10586 | -387.147983 | 31.334 | C1COC2(C1)CCC=C2 | C1=CC2(CC1)CCCO2 | false | C1CCC2(C1)CCCC2 | C1=CC2(CC1)CCCO2 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
114,342 | 3.06914 | 1.05984 | 1.03727 | 2.0332 | 81.68 | -0.2159 | 0.0732 | 0.2891 | 1,290.1796 | 0.195072 | -404.32002 | -404.310919 | -404.309975 | -404.354021 | 34.695 | CN1C2CC(CO)CC12 | CN1C2CC(CO)CC21 | false | CCC1CC2C(C)C2C1 | C1CC2NC2C1 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
119,881 | 3.19361 | 0.9522 | 0.76937 | 2.1015 | 82.56 | -0.2256 | 0.0249 | 0.2504 | 1,526.9923 | 0.180804 | -424.221164 | -424.211275 | -424.210331 | -424.256765 | 35.025 | COCC1=CCOC1C | COCC1=CCOC1C | true | CCCC1CCCC1C | C1=CCOC1 | 128.171 | 35.373 | 0.9779 | 2 | 0 |
55,197 | 3.76746 | 0.95533 | 0.86835 | 3.2349 | 82.02 | -0.2264 | 0.0313 | 0.2577 | 1,402.3783 | 0.170969 | -403.209177 | -403.19954 | -403.198596 | -403.244834 | 34.959 | CC1=CCC(C1)C(N)=O | CC1=CCC(C(N)=O)C1 | false | CC1CCC(C(C)C)C1 | C1=CCCC1 | 125.171 | 35.6754 | 0.828 | 1 | 1 |
26,899 | 3.11805 | 1.39346 | 0.96664 | 4.898 | 74.77 | -0.1897 | -0.0237 | 0.166 | 1,131.8794 | 0.114087 | -454.012349 | -454.004332 | -454.003388 | -454.04454 | 30.969 | NC1=C(O)C=CC(=O)N1 | Nc1[nH]c(=O)ccc1O | false | CC1CCC(C)C(C)C1 | O=c1cccc[nH]1 | 126.115 | 33.1399 | -0.3373 | 3 | 3 |
91,668 | 2.48197 | 1.88087 | 1.43124 | 2.0497 | 66.99 | -0.2463 | 0.0632 | 0.3095 | 944.1372 | 0.136648 | -458.906051 | -458.89887 | -458.897926 | -458.937402 | 28.938 | OC1CC2OC1C21CO1 | OC1CC2OC1C21CO1 | true | CC1CC2CC1C21CC1 | C1CC2OC1C21CO1 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
127,880 | 2.75446 | 1.62506 | 1.03516 | 1.0671 | 78.41 | -0.237 | -0.087 | 0.15 | 1,114.9397 | 0.124671 | -430.219344 | -430.210946 | -430.210002 | -430.252823 | 29.777 | CN=C1N=CN=NN1C | CN=c1ncnnn1C | false | CCC1CCCCC1C | N=c1ncnn[nH]1 | 125.135 | 30.285 | -1.2594 | 5 | 0 |
11,917 | 4.44492 | 1.43787 | 1.23138 | 2.7787 | 67.41 | -0.2571 | 0.0658 | 0.3229 | 1,001.2533 | 0.154083 | -384.930645 | -384.923051 | -384.922106 | -384.962846 | 29.21 | OC1CCC2(CO2)C1 | OC1CCC2(CO2)C1 | true | CC1CCC2(CC2)C1 | C1CCC2(C1)CO2 | 114.144 | 28.5408 | 0.3002 | 2 | 1 |
29,286 | 5.46555 | 0.9812 | 0.88 | 2.5667 | 73.77 | -0.1844 | 0.0216 | 0.206 | 1,286.175 | 0.126131 | -434.079079 | -434.071058 | -434.070114 | -434.111879 | 30.075 | NC1=CNC(=N1)C1CO1 | Nc1c[nH]c(C2CO2)n1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(C2CO2)n1 | 125.131 | 31.6931 | 0.0632 | 3 | 2 |
95,321 | 2.6785 | 1.73974 | 1.50868 | 0.7645 | 68.94 | -0.2539 | 0.0772 | 0.3311 | 952.2269 | 0.162533 | -460.178766 | -460.171581 | -460.170637 | -460.210083 | 29.313 | OC1CCC2OCC1O2 | OC1CCC2OCC1O2 | true | CC1CCC2CCC1C2 | C1CC2COC(C1)O2 | 130.143 | 29.8538 | -0.1174 | 3 | 1 |
56,314 | 2.70708 | 0.89763 | 0.72281 | 3.8705 | 71.08 | -0.2765 | 0.0036 | 0.2801 | 1,544.9302 | 0.145127 | -476.249127 | -476.23913 | -476.238186 | -476.285824 | 33.959 | CC(=N)OCCOC=O | CC(=N)OCCOC=O | true | CCCCCCC(C)C | 131.131 | 31.3687 | 0.17317 | 4 | 1 | |
81,351 | 2.38228 | 1.42944 | 1.32335 | 1.2097 | 84.88 | -0.2542 | 0.0712 | 0.3253 | 1,152.594 | 0.206822 | -388.283699 | -388.274763 | -388.273819 | -388.316539 | 35.688 | CC1C2CC1C(O)C2C | CC1C(O)C2CC1C2C | false | CC1C(C)C2CC1C2C | C1CC2CC1C2 | 126.199 | 35.9318 | 1.2692 | 1 | 1 |
79,998 | 2.74245 | 1.7849 | 1.54418 | 1.648 | 79.27 | -0.2266 | -0.0003 | 0.2263 | 955.2647 | 0.160298 | -385.795305 | -385.788213 | -385.787269 | -385.82621 | 29.791 | CC1C2C=CC11COC21 | CC1C2C=CC13COC23 | false | CC1C2CCC13CCC23 | C1=CC23COC2C1C3 | 122.167 | 33.967 | 1.2073 | 1 | 0 |
32,780 | 2.99628 | 0.98089 | 0.78642 | 2.602 | 82.91 | -0.1923 | 0.0474 | 0.2398 | 1,466.4474 | 0.170935 | -403.187689 | -403.177858 | -403.176914 | -403.223702 | 35.285 | CC1=C(CCO)C=CN1 | Cc1[nH]ccc1CCO | false | CCCC1CCCC1C | c1cc[nH]c1 | 125.171 | 36.3195 | 0.85792 | 1 | 2 |
58,152 | 3.70874 | 0.70651 | 0.65841 | 1.2693 | 94.27 | -0.2476 | -0.0244 | 0.2232 | 1,747.4548 | 0.155311 | -385.839529 | -385.828802 | -385.827857 | -385.875377 | 38.85 | CC(C)C(O)C#CC#C | C#CC#CC(O)C(C)C | false | CCCCC(C)C(C)C | 122.167 | 37.4538 | 0.6399 | 1 | 1 | |
87,175 | 2.46466 | 1.2879 | 1.06771 | 3.9233 | 76.41 | -0.2451 | 0.0185 | 0.2636 | 1,237.219 | 0.168925 | -440.310196 | -440.300221 | -440.299277 | -440.345561 | 36.687 | CC(=O)NC1(C)CC1O | CC(=O)NC1(C)CC1O | true | CC(C)CC1(C)CC1C | C1CC1 | 129.159 | 32.8455 | -0.3542 | 2 | 2 |
86,686 | 2.39977 | 1.26085 | 0.9265 | 2.9944 | 82.25 | -0.2414 | -0.0249 | 0.2165 | 1,289.5664 | 0.156723 | -385.857868 | -385.848334 | -385.84739 | -385.892724 | 34.873 | CC1CC(C=O)C1C#C | C#CC1C(C)CC1C=O | false | CCC1CC(C)C1CC | C1CCC1 | 122.167 | 35.658 | 1.0907 | 1 | 0 |
29,614 | 3.00905 | 1.30353 | 0.91316 | 4.7002 | 70.16 | -0.2102 | 0.0046 | 0.2148 | 1,191.4298 | 0.114031 | -453.985703 | -453.977548 | -453.976603 | -454.018823 | 29.874 | NC1=COC=C1NC=O | Nc1cocc1NC=O | false | CCCC1CCCC1C | c1ccoc1 | 126.115 | 32.8071 | 0.4301 | 3 | 2 |
126,029 | 3.07048 | 1.64802 | 1.13835 | 5.039 | 67.71 | -0.2279 | -0.0441 | 0.1837 | 1,022.1266 | 0.112874 | -453.904032 | -453.896492 | -453.895548 | -453.9394 | 27.467 | CC1COC2=C1ON=N2 | CC1COc2nnoc21 | false | CC1CCC2CCCC12 | C1Cc2onnc2O1 | 126.115 | 28.208 | 0.5655 | 4 | 0 |
50,169 | 3.64755 | 1.32824 | 1.18761 | 3.7372 | 75.09 | -0.2253 | -0.0372 | 0.1882 | 1,054.2216 | 0.135633 | -417.823842 | -417.816527 | -417.815583 | -417.855897 | 28.808 | O=CC1NC23CN(C2)C13 | O=CC1NC23CN(C2)C13 | true | CCC1CC23CC(C2)C13 | C1NC23CN(C2)C13 | 124.143 | 31.0797 | -1.4063 | 3 | 1 |
46,875 | 2.54322 | 1.87614 | 1.2956 | 5.6546 | 59.32 | -0.2652 | -0.084 | 0.1812 | 929.6771 | 0.089043 | -493.713682 | -493.706571 | -493.705627 | -493.745693 | 26.003 | O=C1OCC2OC2C1=O | O=C1OCC2OC2C1=O | true | CC1CCC2CC2C1C | O=C1OCC2OC2C1=O | 128.083 | 24.627 | -1.1203 | 4 | 0 |
15,240 | 2.32153 | 2.0455 | 1.41021 | 4.0995 | 69.63 | -0.2586 | 0.0299 | 0.2885 | 956.4259 | 0.140811 | -363.855756 | -363.846984 | -363.846039 | -363.889126 | 30.838 | COC1C(C)C1C#N | COC1C(C)C1C#N | true | CCC1C(C)C1CC | C1CC1 | 111.144 | 29.064 | 0.79088 | 2 | 0 |
21,829 | 5.98538 | 1.46595 | 1.17754 | 3.1385 | 62.47 | -0.2246 | 0.0041 | 0.2287 | 932.2419 | 0.098477 | -394.828199 | -394.821552 | -394.820608 | -394.859382 | 24.302 | O=CNC1=NNC=C1 | O=CNc1cc[nH]n1 | false | CCCC1CCCC1 | c1cn[nH]c1 | 111.104 | 28.2744 | -0.022 | 2 | 2 |
74,169 | 2.90111 | 1.28431 | 0.94375 | 4.0833 | 75.43 | -0.2394 | -0.0342 | 0.2052 | 1,173.6137 | 0.113844 | -416.868634 | -416.860533 | -416.859589 | -416.901656 | 30.228 | NC1=CC(=O)CC1C#N | N#CC1CC(=O)C=C1N | false | CCC1CC(C)CC1C | O=C1C=CCC1 | 122.127 | 30.9974 | -0.05842 | 3 | 1 |
29,288 | 5.65402 | 0.94617 | 0.86171 | 2.241 | 78.17 | -0.1914 | 0.0165 | 0.2079 | 1,332.1753 | 0.137935 | -418.000314 | -417.992205 | -417.991261 | -418.033304 | 30.748 | NC1=COC(=C1)C1CN1 | Nc1coc(C2CN2)c1 | false | CC1CCC(C2CC2)C1 | c1coc(C2CN2)c1 | 124.143 | 33.8641 | 0.5061 | 3 | 2 |
59,164 | 2.94019 | 1.19741 | 1.07678 | 3.8117 | 68.39 | -0.274 | -0.0007 | 0.2732 | 1,172.512 | 0.134251 | -458.953345 | -458.944734 | -458.943789 | -458.987305 | 31.782 | CC(O)C1C2OC(=O)C12 | CC(O)C1C2OC(=O)C21 | false | CC(C)C1C2CC(C)C21 | O=C1OC2CC12 | 128.127 | 28.5408 | -0.4614 | 3 | 1 |
49,519 | 3.75882 | 1.31545 | 1.19182 | 2.8949 | 64.05 | -0.2462 | -0.0316 | 0.2146 | 1,020.657 | 0.11248 | -457.694653 | -457.687903 | -457.686959 | -457.726179 | 26.243 | O=CC1C2OC1C1OC21 | O=CC1C2OC1C1OC21 | true | CCC1C2CC1C1CC21 | C1C2OC1C1OC21 | 126.111 | 26.876 | -0.6501 | 3 | 0 |
132,354 | 1.76626 | 1.74744 | 0.88322 | 1.6861 | 71.69 | -0.244 | -0.0096 | 0.2344 | 1,206.5053 | 0.111294 | -469.952253 | -469.944437 | -469.943492 | -469.985719 | 29.155 | CC1=CC(F)=CC(F)=C1 | Cc1cc(F)cc(F)c1 | false | CC1CC(C)CC(C)C1 | c1ccccc1 | 128.121 | 31.095 | 2.27322 | 0 | 0 |
74,531 | 3.62642 | 1.34693 | 1.2801 | 2.2827 | 80.4 | -0.2173 | 0.0119 | 0.2293 | 1,076.5958 | 0.159812 | -385.846077 | -385.838472 | -385.837528 | -385.877751 | 30.657 | CC1=CC23CC2(CO3)C1 | CC1=CC23CC2(CO3)C1 | true | CC1CC23CCC2(C1)C3 | C1=CC23CC2(C1)CO3 | 122.167 | 34.107 | 1.4955 | 1 | 0 |
1,027 | 8.37541 | 2.0182 | 1.62631 | 4.5223 | 56.2 | -0.2497 | -0.0566 | 0.193 | 687.6518 | 0.080641 | -339.483894 | -339.478286 | -339.477342 | -339.513413 | 19.894 | O=CC1=CN=CN1 | O=Cc1cnc[nH]1 | false | CCC1CCCC1 | c1c[nH]cn1 | 96.089 | 23.9752 | 0.2222 | 2 | 1 |
68,929 | 2.25507 | 1.70658 | 1.16643 | 1.6721 | 85.05 | -0.2498 | 0.0847 | 0.3345 | 1,168.9689 | 0.205975 | -388.31275 | -388.303581 | -388.302637 | -388.345972 | 36.129 | CC12CCCCC1(C)O2 | CC12CCCCC1(C)O2 | true | CC12CCCCC1(C)C2 | C1CCC2OC2C1 | 126.199 | 36.363 | 2.108 | 1 | 0 |
85,304 | 2.4134 | 1.79912 | 1.28778 | 4.5512 | 75.09 | -0.2561 | 0.0188 | 0.2749 | 1,034.7661 | 0.161228 | -423.065364 | -423.057777 | -423.056833 | -423.097274 | 30.115 | CC1OC(=O)C2CC1C2 | CC1OC(=O)C2CC1C2 | true | CC1CC(C)C2CC1C2 | O=C1OCC2CC1C2 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
78,553 | 3.15002 | 1.23482 | 1.02795 | 2.249 | 80.33 | -0.23 | 0.072 | 0.302 | 1,223.4562 | 0.170069 | -403.087092 | -403.07827 | -403.077326 | -403.120062 | 34.422 | CC1C2C1(O)CC21CN1 | CC1C2C3(CN3)CC12O | false | CC1C2C3(CC3)CC12C | C1C2CC3(CN3)C12 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
14,513 | 3.25899 | 1.81821 | 1.47871 | 0.1384 | 81.89 | -0.279 | 0.0886 | 0.3676 | 977.6416 | 0.201002 | -313.018372 | -313.010236 | -313.009291 | -313.050526 | 32.309 | CCC1(C)C2CC1C2 | CCC1(C)C2CC1C2 | true | CCC1(C)C2CC1C2 | C1C2CC1C2 | 110.2 | 34.612 | 2.4425 | 0 | 0 |
69,411 | 3.35805 | 1.19936 | 1.1307 | 3.0624 | 73.65 | -0.2683 | -0.0243 | 0.2441 | 1,125.2021 | 0.123993 | -400.754147 | -400.746272 | -400.745328 | -400.786574 | 29.861 | CC12OC1C(C=C2)C#N | CC12C=CC(C#N)C1O2 | false | CCC1CCC2(C)CC12 | C1=CC2OC2C1 | 121.139 | 31.521 | 0.85348 | 2 | 0 |
37,289 | 2.98891 | 1.6671 | 1.57793 | 0.2231 | 84.11 | -0.2268 | 0.074 | 0.3008 | 974.6052 | 0.185859 | -349.865593 | -349.858862 | -349.857918 | -349.896222 | 29.417 | C1C2C1C1C3CCC3C21 | C1CC2C1C1C3CC3C21 | false | C1CC2C1C1C3CC3C21 | C1CC2C1C1C3CC3C21 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
1,633 | 4.74639 | 2.05878 | 1.46222 | 2.0631 | 61.15 | -0.2483 | -0.0133 | 0.235 | 814.9669 | 0.124416 | -341.874216 | -341.866219 | -341.865275 | -341.906845 | 27.389 | CN(C=N)C(C)=O | CC(=O)N(C)C=N | false | CCC(C)C(C)C | 100.121 | 27.2277 | 0.07177 | 2 | 1 | |
399 | 5.6186 | 3.15251 | 2.43943 | 4.1425 | 54.31 | -0.2853 | 0.037 | 0.3224 | 559.2985 | 0.108158 | -249.363808 | -249.357626 | -249.356681 | -249.393152 | 22.416 | CC1(CC1)C#N | CC1(C#N)CC1 | false | CCC1(C)CC1 | C1CC1 | 81.118 | 22.954 | 1.31008 | 1 | 0 |
9,468 | 2.94247 | 1.82301 | 1.6006 | 2.6361 | 59.6 | -0.2577 | -0.0646 | 0.193 | 854.5709 | 0.103481 | -419.679555 | -419.671461 | -419.670517 | -419.7124 | 28.052 | CC1(OCC1=O)C=O | CC1(C=O)OCC1=O | false | CCC1(C)CCC1C | O=C1COC1 | 114.1 | 25.428 | -0.4567 | 3 | 0 |
51,462 | 3.68665 | 1.21621 | 1.19725 | 3.9531 | 65.65 | -0.2461 | -0.0012 | 0.2449 | 1,054.2137 | 0.114019 | -453.951939 | -453.944515 | -453.94357 | -453.984925 | 27.19 | O=CNC1C2OC=NC12 | O=CNC1C2N=COC21 | false | CCCC1C2CCCC12 | C1=NC2CC2O1 | 126.115 | 30.1407 | -1.0897 | 3 | 1 |
3,599 | 5.28739 | 2.04975 | 1.79377 | 1.7917 | 60.44 | -0.2444 | 0.0943 | 0.3387 | 752.3138 | 0.137137 | -325.72908 | -325.722099 | -325.721154 | -325.759978 | 25.618 | CC1OC1C1CN1 | CC1OC1C1CN1 | true | CC1CC1C1CC1 | C1NC1C1CO1 | 99.133 | 26.1257 | -0.2545 | 2 | 1 |
45,908 | 2.48609 | 1.71357 | 1.20577 | 3.0617 | 72.22 | -0.2676 | -0.039 | 0.2287 | 1,025.0244 | 0.125437 | -437.91442 | -437.906851 | -437.905906 | -437.946795 | 28.525 | O=C1OC=NCCC=C1 | O=C1C=CCCN=CO1 | false | CC1CCCCCCC1 | O=C1C=CCCN=CO1 | 125.127 | 33.208 | 0.5178 | 3 | 0 |
48,806 | 2.25753 | 1.52713 | 1.12949 | 2.6208 | 76.19 | -0.252 | -0.0396 | 0.2124 | 1,103.5433 | 0.122659 | -400.674346 | -400.666064 | -400.66512 | -400.707444 | 30.838 | O=CC12CN1CC2C#C | C#CC1CN2CC12C=O | false | CCC1CC2CC12CC | C1CN2CC12 | 121.139 | 32.691 | -0.4973 | 2 | 0 |
39,700 | 4.30482 | 1.51993 | 1.48998 | 1.9482 | 77.59 | -0.2265 | 0.0811 | 0.3077 | 938.2726 | 0.149804 | -364.704358 | -364.698066 | -364.697122 | -364.734763 | 26.801 | C1CC11C2C3C4C1C2N34 | C1CC12C1C3C4C2C1N34 | false | C1CC12C1C3C4C3C2C41 | C1CC12C1C3C4C2C1N34 | 119.167 | 31.85 | 0.4612 | 1 | 0 |
95,197 | 2.16066 | 1.86128 | 1.37865 | 1.7789 | 72.32 | -0.2316 | -0.0303 | 0.2014 | 998.6285 | 0.14899 | -439.075086 | -439.067187 | -439.066243 | -439.107381 | 30.69 | OC1CCN2CC2C1=O | O=C1C(O)CCN2CC12 | false | CC1CCC2CC2C1C | O=C1CCCN2CC12 | 127.143 | 30.9918 | -0.9957 | 3 | 1 |
43,086 | 2.67662 | 2.06522 | 1.75721 | 4.0934 | 66.66 | -0.228 | -0.0257 | 0.2024 | 834.5041 | 0.127869 | -437.879415 | -437.873385 | -437.872441 | -437.909671 | 25.18 | O=C1C2OC3CC1NC23 | O=C1C2CC3OC1C3N2 | false | CC1C2CC3CC1C3C2 | O=C1C2CC3OC1C3N2 | 125.127 | 28.9967 | -0.933 | 3 | 1 |
104,334 | 2.14256 | 1.58572 | 1.23886 | 0.8042 | 80.96 | -0.2397 | 0.0221 | 0.2618 | 1,154.4395 | 0.18002 | -424.238749 | -424.228821 | -424.227877 | -424.273251 | 36.476 | COC1(C)OCC=C1C | COC1(C)OCC=C1C | true | CCC1(C)CCCC1C | C1=CCOC1 | 128.171 | 35.123 | 1.3255 | 2 | 0 |
121,587 | 4.18289 | 0.69102 | 0.60244 | 0.4126 | 83.13 | -0.2249 | -0.0545 | 0.1704 | 1,890.529 | 0.18037 | -420.442479 | -420.431408 | -420.430463 | -420.480626 | 38.306 | CCCNC(=N)C(C)=O | CCCNC(=N)C(C)=O | true | CCCCC(C)C(C)C | 128.175 | 36.7014 | 0.55227 | 2 | 2 | |
121,327 | 3.08878 | 1.11676 | 0.86685 | 2.666 | 76.91 | -0.2446 | 0.0258 | 0.2704 | 1,349.2955 | 0.171544 | -440.292919 | -440.283676 | -440.282732 | -440.328202 | 33.088 | COCC1CCOC1=N | COCC1CCOC1=N | true | CCCC1CCCC1C | N=C1CCCO1 | 129.159 | 33.6617 | 0.64657 | 3 | 1 |
122,232 | 2.65051 | 0.83098 | 0.71445 | 3.3235 | 78.62 | -0.2463 | 0.0651 | 0.3114 | 1,647.4729 | 0.193379 | -441.446988 | -441.436519 | -441.435575 | -441.483328 | 37.765 | OCCCC1(CO)CN1 | OCCCC1(CO)CN1 | true | CCCCC1(CC)CC1 | C1CN1 | 131.175 | 34.1393 | -0.9068 | 3 | 3 |
47,143 | 3.31508 | 1.32913 | 1.03159 | 3.5213 | 80.88 | -0.2383 | -0.0177 | 0.2207 | 1,168.1829 | 0.149372 | -401.990575 | -401.982507 | -401.981563 | -402.023491 | 30.659 | O=C1NCC=C1C1CC1 | O=C1NCC=C1C1CC1 | true | CC1CCCC1C1CC1 | O=C1NCC=C1C1CC1 | 123.155 | 33.8167 | 0.4526 | 1 | 1 |
111,572 | 3.24244 | 1.40854 | 1.20542 | 1.9336 | 77.94 | -0.2247 | 0.0747 | 0.2994 | 1,085.6267 | 0.173686 | -403.082058 | -403.07466 | -403.073716 | -403.113962 | 29.917 | OCC1C2CN3C2CC13 | OCC1C2CN3C1CC23 | false | CCC1C2CC3C1CC23 | C1C2CN3C1CC23 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
49,692 | 2.40363 | 1.35777 | 1.00662 | 4.6148 | 72.76 | -0.2439 | -0.0442 | 0.1997 | 1,153.7942 | 0.112725 | -416.774093 | -416.766091 | -416.765146 | -416.807164 | 29.117 | O=CC1C2NCC12C#N | N#CC12CNC1C2C=O | false | CCC1C2CCC12CC | C1NC2CC12 | 122.127 | 29.3907 | -0.70312 | 3 | 1 |
79,321 | 3.52805 | 1.25106 | 1.17841 | 3.0523 | 78.11 | -0.247 | -0.0295 | 0.2175 | 1,114.6997 | 0.147568 | -401.896921 | -401.889029 | -401.888085 | -401.929468 | 30.08 | CC1C2CC3N1C23C=O | CC1C2CC3N1C23C=O | true | CCC12C3CC1C2C3C | C1C2CN3C1C23 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
119,943 | 2.27853 | 1.13256 | 0.92702 | 0.4713 | 78.61 | -0.2469 | 0.0366 | 0.2835 | 1,351.6374 | 0.155899 | -422.957522 | -422.947289 | -422.946345 | -422.993441 | 36.36 | COCC1C(O)C1C#C | C#CC1C(O)C1COC | false | CCCC1C(C)C1CC | C1CC1 | 126.155 | 33.6958 | -0.1271 | 2 | 1 |
45,960 | 2.95172 | 1.52315 | 1.16674 | 1.3138 | 71.36 | -0.2541 | -0.0323 | 0.2218 | 1,037.7316 | 0.125479 | -437.90422 | -437.896678 | -437.895734 | -437.936796 | 28.521 | N=C1OCC(=O)C2CC12 | N=C1OCC(=O)C2CC12 | true | CC1CCC(C)C2CC12 | N=C1OCC(=O)C2CC12 | 125.127 | 30.2827 | 0.19907 | 3 | 1 |
84,829 | 2.62685 | 1.48729 | 1.10745 | 1.8308 | 83.43 | -0.2463 | 0.0176 | 0.2639 | 1,163.1492 | 0.183457 | -387.097164 | -387.088614 | -387.087669 | -387.129725 | 34.234 | CC12CC1C(O)C=CC2 | CC12CC=CC(O)C1C2 | false | CC1CCCC2(C)CC12 | C1=CCC2CC2C1 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
126,939 | 6.53478 | 0.81116 | 0.733 | 3.0201 | 73.38 | -0.2126 | 0.0302 | 0.2428 | 1,534.6921 | 0.137166 | -451.340883 | -451.331947 | -451.331003 | -451.375153 | 32.388 | CCNC1=NC(N)=NO1 | CCNc1nc(N)no1 | false | CCCC1CCC(C)C1 | c1ncon1 | 128.135 | 32.8741 | 0.0836 | 5 | 2 |
94,076 | 4.45173 | 0.9602 | 0.82815 | 4.1342 | 72.77 | -0.2667 | 0.015 | 0.2818 | 1,337.8355 | 0.148547 | -439.10012 | -439.091684 | -439.09074 | -439.133132 | 31.874 | OC1CCC(OC1)C#N | N#CC1CCC(O)CO1 | false | CCC1CCC(C)CC1 | C1CCOCC1 | 127.143 | 30.5938 | 0.04988 | 3 | 1 |
44,949 | 2.39689 | 1.71406 | 1.49812 | 2.8705 | 80.43 | -0.2303 | -0.0106 | 0.2197 | 1,011.7849 | 0.18642 | -387.147394 | -387.140098 | -387.139154 | -387.178823 | 30.379 | O=C1CC2CC1CCC2 | O=C1CC2CCCC1C2 | false | CC1CC2CCCC1C2 | O=C1CC2CCCC1C2 | 124.183 | 35.072 | 1.7656 | 1 | 0 |
23,198 | 2.20989 | 1.42037 | 0.96674 | 1.0748 | 83.89 | -0.2278 | 0.0182 | 0.246 | 1,270.8724 | 0.16977 | -403.086439 | -403.077225 | -403.076281 | -403.120456 | 34.826 | CCC12CC1CC2=NO | CCC12CC1CC2=NO | true | CCC1CC2CC12CC | N=C1CC2CC12 | 125.171 | 34.6695 | 1.6366 | 2 | 1 |
900 | 6.6962 | 1.99188 | 1.56575 | 1.8384 | 68.21 | -0.1961 | 0.0494 | 0.2455 | 805.9643 | 0.137493 | -288.680991 | -288.67366 | -288.672716 | -288.712459 | 26.255 | CN1C=CC(C)=C1 | Cc1ccn(C)c1 | false | CC1CCC(C)C1 | c1cc[nH]c1 | 95.145 | 30.15 | 1.33352 | 1 | 0 |
66,005 | 2.74486 | 1.32078 | 1.19647 | 1.5146 | 72.43 | -0.2404 | -0.0367 | 0.2036 | 1,113.7818 | 0.146712 | -439.057692 | -439.048938 | -439.047994 | -439.091386 | 32.612 | OC1(CCC1=O)C1CN1 | O=C1CCC1(O)C1CN1 | false | CC1CCC1(C)C1CC1 | O=C1CCC1C1CN1 | 127.143 | 30.9815 | -0.9478 | 3 | 2 |
63,000 | 2.41354 | 1.72048 | 1.51892 | 1.8164 | 80.3 | -0.2535 | 0.0818 | 0.3353 | 1,018.2732 | 0.182793 | -387.073661 | -387.065516 | -387.064571 | -387.105572 | 33.31 | CC1(C)C2CC2C2OC12 | CC1(C)C2CC2C2OC21 | false | CC1(C)C2CC2C2CC21 | C1C2CC2C2OC12 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
52,046 | 3.96644 | 0.86551 | 0.75365 | 3.1582 | 78.41 | -0.2511 | 0.0082 | 0.2593 | 1,474.9058 | 0.134209 | -417.933302 | -417.92385 | -417.922906 | -417.968819 | 33.43 | N=COCC1(CN1)C#C | C#CC1(COC=N)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 124.143 | 34.3024 | -0.41473 | 3 | 2 |
106,581 | 2.74493 | 1.44195 | 1.27471 | 1.6743 | 75.28 | -0.234 | 0.0043 | 0.2383 | 1,089.7997 | 0.158059 | -422.980358 | -422.971792 | -422.970847 | -423.013343 | 33.094 | CCC12OC(C=C1)C2O | CCC12C=CC(O1)C2O | false | CCC12CCC(C1)C2C | C1=CC2CC1O2 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
74,302 | 2.77328 | 1.22873 | 1.15379 | 2.1017 | 74.06 | -0.2424 | -0.0293 | 0.2131 | 1,174.0239 | 0.145753 | -439.126071 | -439.116814 | -439.11587 | -439.160574 | 33.026 | CC1=NC(C)(CO1)C=O | CC1=NC(C)(C=O)CO1 | false | CCC1(C)CCC(C)C1 | C1=NCCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
79,489 | 2.35805 | 1.93045 | 1.25269 | 4.0786 | 70.28 | -0.2497 | -0.0088 | 0.241 | 980.6657 | 0.111461 | -416.689347 | -416.681954 | -416.681009 | -416.721159 | 28.25 | CN1C2C3OC2C13C#N | CN1C2C3OC2C31C#N | false | CCC12C(C)C3C1CC32 | N1C2C3OC2C13 | 122.127 | 28.556 | -0.65622 | 3 | 0 |
73,212 | 2.35275 | 1.68168 | 1.40003 | 1.085 | 82.15 | -0.2389 | 0.0223 | 0.2612 | 1,048.5731 | 0.183874 | -387.096683 | -387.088472 | -387.087528 | -387.129393 | 32.976 | OC12CCC1CC=CC2 | OC12CC=CCC1CC2 | false | CC12CCCCC1CC2 | C1=CCC2CCC2C1 | 124.183 | 36.0478 | 1.4775 | 1 | 1 |
116,692 | 3.44104 | 0.76473 | 0.72065 | 4.4906 | 83.53 | -0.2278 | 0.0069 | 0.2348 | 1,670.7774 | 0.168055 | -440.259224 | -440.248719 | -440.247775 | -440.296099 | 36.476 | COC=NC1C(C)C1O | COC=NC1C(C)C1O | true | CCCCC1C(C)C1C | C1CC1 | 129.159 | 34.4598 | 0.0403 | 3 | 1 |
105,760 | 2.35404 | 1.49234 | 1.18952 | 0.7516 | 77.23 | -0.2593 | 0.0415 | 0.3008 | 1,136.7068 | 0.157704 | -422.992007 | -422.982747 | -422.981803 | -423.026377 | 34.17 | COC1(CCCO1)C#C | C#CC1(OC)CCCO1 | false | CCC1(CC)CCCC1 | C1CCOC1 | 126.155 | 33.759 | 0.7727 | 2 | 0 |
45,913 | 3.01344 | 1.52956 | 1.04288 | 2.4806 | 66.98 | -0.2572 | -0.0685 | 0.1887 | 1,063.4531 | 0.102861 | -470.049276 | -470.04175 | -470.040806 | -470.081813 | 27.828 | N=C1CNC(=N)C(=O)O1 | N=C1CNC(=N)C(=O)O1 | true | CC1CCC(C)C(C)C1 | N=C1CNC(=N)C(=O)O1 | 127.103 | 29.5481 | -0.91266 | 4 | 3 |
23,149 | 3.43312 | 0.88107 | 0.7513 | 5.3123 | 81.84 | -0.2014 | -0.0171 | 0.1843 | 1,554.3947 | 0.171746 | -436.369881 | -436.36036 | -436.359416 | -436.40481 | 34.339 | C[NH2+]CC(=N[O-])C1CN1 | C[NH2+]CC(=N[O-])C1CN1 | true | CCCC(CC)C1CC1 | C1CN1 | 129.163 | 35.3091 | -1.9098 | 3 | 2 |
95,041 | 2.49115 | 1.81391 | 1.26443 | 1.0729 | 74.88 | -0.2429 | 0.0212 | 0.2641 | 1,020.8789 | 0.161724 | -423.03761 | -423.029964 | -423.029019 | -423.070031 | 30.054 | OC1COC2C=CCC12 | OC1COC2C=CCC12 | true | CC1CCC2CCCC12 | C1=CC2OCCC2C1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
21,138 | 3.5265 | 1.96232 | 1.28107 | 1.0141 | 65.95 | -0.2083 | -0.0131 | 0.1952 | 922.2714 | 0.118629 | -392.127687 | -392.119274 | -392.11833 | -392.161142 | 28.199 | CN=C1NN=NN1C | CN=c1[nH]nnn1C | false | CCC1CCCC1C | N=c1[nH]nn[nH]1 | 113.124 | 26.8407 | -1.3263 | 4 | 1 |
99,382 | 4.30186 | 0.64524 | 0.59606 | 3.38 | 71.19 | -0.2515 | -0.0423 | 0.2092 | 1,831.6639 | 0.144271 | -476.245105 | -476.23454 | -476.233596 | -476.28327 | 34.865 | CNC(=O)COCC=O | CNC(=O)COCC=O | true | CCCCCC(C)CC | 131.131 | 30.9497 | -1.0521 | 3 | 1 | |
115,442 | 3.65314 | 1.04472 | 0.92841 | 2.7929 | 64.7 | -0.2759 | 0.0064 | 0.2823 | 1,242.3321 | 0.12444 | -475.018319 | -475.009833 | -475.008889 | -475.052545 | 30.12 | OCC1COC(O1)C#N | N#CC1OCC(CO)O1 | false | CCC1CCC(CC)C1 | C1COCO1 | 129.115 | 27.3118 | -0.75622 | 4 | 1 |
32,480 | 3.3812 | 1.01925 | 0.82127 | 5.6106 | 82.1 | -0.2376 | -0.0564 | 0.1812 | 1,389.0816 | 0.136532 | -418.065354 | -418.056803 | -418.055859 | -418.09932 | 30.853 | CCC1=CNC(C=O)=N1 | CCc1c[nH]c(C=O)n1 | false | CCC1CCC(CC)C1 | c1c[nH]cn1 | 124.143 | 33.3532 | 0.7846 | 2 | 1 |
84,480 | 4.12351 | 1.2076 | 1.04088 | 1.0807 | 67.05 | -0.2666 | -0.0513 | 0.2153 | 1,104.7503 | 0.111573 | -457.747737 | -457.740021 | -457.739077 | -457.78012 | 29.012 | OC1C=CC2(OC12)C=O | O=CC12C=CC(O)C1O2 | false | CCC12CCC(C)C1C2 | C1=CC2OC2C1 | 126.111 | 28.8148 | -0.7464 | 3 | 1 |
106,058 | 2.73151 | 1.61373 | 1.30022 | 2.4295 | 66.62 | -0.2429 | 0.063 | 0.3059 | 997.6914 | 0.136094 | -458.884791 | -458.87711 | -458.876166 | -458.917063 | 29.948 | OCC12C3OC(C13)C2O | OCC12C(O)C3OC1C32 | false | CCC12C(C)C3CC1C32 | C1C2OC3C1C23 | 128.127 | 27.6766 | -1.2632 | 3 | 2 |
59,695 | 2.18925 | 1.45431 | 1.01642 | 2.2011 | 81.67 | -0.2203 | 0.0215 | 0.2418 | 1,235.5853 | 0.168697 | -403.068362 | -403.05871 | -403.057766 | -403.102788 | 35.56 | CN(C)C1COC1C#C | C#CC1OCC1N(C)C | false | CCC1CCC1C(C)C | C1COC1 | 125.171 | 36.048 | -0.0514 | 2 | 0 |
81,218 | 3.11737 | 1.61296 | 1.46936 | 2.0382 | 72.9 | -0.247 | -0.0004 | 0.2466 | 943.1126 | 0.13684 | -421.729162 | -421.722449 | -421.721505 | -421.759848 | 28.242 | OC1C2OC11CC=CC21 | OC1C2OC13CC=CC23 | false | CC1C2CC13CCCC23 | C1=CC2C3CC2(C1)O3 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
1,277 | 6.85074 | 1.16697 | 1.08656 | 3.4726 | 65.86 | -0.2396 | 0.0386 | 0.2781 | 1,137.2336 | 0.158619 | -327.023352 | -327.014207 | -327.013263 | -327.059074 | 30.683 | CCCNC(C)=O | CCCNC(C)=O | true | CCCCC(C)C | 101.149 | 28.9747 | 0.5325 | 1 | 1 | |
11,415 | 4.22103 | 1.42531 | 1.12121 | 4.8315 | 64.74 | -0.2599 | 0.0541 | 0.3141 | 1,058.4292 | 0.143568 | -401.061841 | -401.054035 | -401.053091 | -401.094372 | 28.389 | CCC1CNC(=O)O1 | CCC1CNC(=O)O1 | true | CCC1CCC(C)C1 | O=C1NCCO1 | 115.132 | 28.5627 | 0.5048 | 2 | 1 |
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