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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
56,519 | 2.5877 | 1.2411 | 1.06097 | 5.3464 | 78.17 | -0.2512 | 0.0155 | 0.2667 | 1,191.0771 | 0.145696 | -398.091094 | -398.080711 | -398.079767 | -398.125723 | 38.301 | CC(N)(C#N)C(N)C#C | C#CC(N)C(C)(N)C#N | false | CCC(C)C(C)(C)CC | 123.159 | 35.0138 | -0.81212 | 3 | 2 | |
100,975 | 2.27464 | 1.07141 | 0.99248 | 1.0889 | 82.13 | -0.2522 | 0.0678 | 0.3199 | 1,410.0206 | 0.201995 | -425.419119 | -425.407925 | -425.406981 | -425.455471 | 40.659 | CCC(O)C1(C)OC1C | CCC(O)C1(C)OC1C | true | CCC(C)C1(C)CC1C | C1CO1 | 130.187 | 35.2498 | 0.9347 | 2 | 1 |
41,186 | 3.15053 | 1.8479 | 1.69099 | 2.5246 | 68.88 | -0.2377 | 0.005 | 0.2427 | 850.9206 | 0.126071 | -437.767737 | -437.761522 | -437.760578 | -437.79797 | 25.999 | C1OC2C3CC12N=CO3 | C1=NC23COC2C(C3)O1 | false | C1CC2CC3(C1)CCC23 | C1=NC23COC2C(C3)O1 | 125.127 | 30.453 | -0.0452 | 3 | 0 |
104,229 | 2.13774 | 1.3237 | 1.05075 | 1.8972 | 85.1 | -0.2464 | 0.0358 | 0.2822 | 1,305.8155 | 0.192464 | -404.355523 | -404.34506 | -404.344115 | -404.391193 | 37.41 | CCC1(C)COC1=NC | CCC1(C)COC1=NC | true | CCC1CCC1(C)CC | N=C1CCO1 | 127.187 | 37.709 | 1.4612 | 2 | 0 |
1,728 | 4.56831 | 2.07052 | 1.87411 | 3.1841 | 52.85 | -0.2457 | 0.0523 | 0.298 | 722.7479 | 0.124179 | -382.756764 | -382.749474 | -382.748529 | -382.788041 | 26.438 | OCC1(O)COC1 | OCC1(O)COC1 | true | CCC1(C)CCC1 | C1COC1 | 104.105 | 22.8546 | -1.26 | 3 | 2 |
116,686 | 2.97745 | 0.96915 | 0.77893 | 0.1942 | 80.45 | -0.2331 | -0.0202 | 0.2129 | 1,481.1677 | 0.144791 | -439.074059 | -439.064341 | -439.063397 | -439.109605 | 33.918 | COC=NC1(CC1)C=O | COC=NC1(C=O)CC1 | false | CCCCC1(CC)CC1 | C1CC1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
108,038 | 3.49296 | 1.31907 | 1.22494 | 1.3668 | 79.24 | -0.2221 | 0.0122 | 0.2343 | 1,082.8717 | 0.160932 | -385.854873 | -385.84737 | -385.846426 | -385.886813 | 30.332 | OCC12CC3C=CC1C23 | OCC12CC3C=CC1C32 | false | CCC12CC3CCC1C32 | C1=CC2C3CC1C23 | 122.167 | 33.7458 | 0.8008 | 1 | 1 |
46,167 | 1.88553 | 1.65821 | 1.32142 | 5.4491 | 74.41 | -0.2582 | 0.0009 | 0.2591 | 1,042.0481 | 0.099782 | -395.685825 | -395.677198 | -395.676254 | -395.719183 | 31.314 | N=C1NCC1(C#C)C#N | C#CC1(C#N)CNC1=N | false | CCC1(CC)CCC1C | N=C1CCN1 | 119.127 | 32.6084 | -0.28995 | 2 | 2 |
107,439 | 2.8175 | 1.48672 | 1.21496 | 2.6986 | 77.77 | -0.2381 | 0.0782 | 0.3163 | 1,091.4973 | 0.17261 | -403.105099 | -403.097214 | -403.09627 | -403.137419 | 31.662 | OCC12CC1CC1CN21 | OCC12CC1CC1CN12 | false | CCC12CC1CC1CC12 | C1C2CC2N2CC12 | 125.171 | 33.0348 | -0.1747 | 2 | 1 |
65,519 | 3.66636 | 1.1797 | 1.15433 | 2.9768 | 78.42 | -0.2341 | 0.0637 | 0.2977 | 1,159.4965 | 0.17156 | -403.087381 | -403.079024 | -403.07808 | -403.120186 | 32.877 | OC1(CC2CC12)C1CN1 | OC1(C2CN2)CC2CC21 | false | CC1(C2CC2)CC2CC21 | C1NC1C1CC2CC21 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
3,275 | 5.95197 | 2.60187 | 2.12262 | 3.5174 | 54.85 | -0.2383 | 0.017 | 0.2553 | 616.8234 | 0.10361 | -340.591587 | -340.585985 | -340.585041 | -340.620934 | 21.251 | N=C1OC2CNC12 | N=C1OC2CNC12 | true | CC1CC2CCC12 | N=C1OC2CNC12 | 98.105 | 24.3904 | -0.66573 | 3 | 2 |
4,326 | 3.92885 | 1.87377 | 1.26869 | 3.1476 | 63.85 | -0.2144 | -0.0261 | 0.1883 | 872.4547 | 0.098092 | -398.676638 | -398.670326 | -398.669382 | -398.706964 | 24.743 | OC1=CC(=O)NC=C1 | O=c1cc(O)cc[nH]1 | false | CC1CCCC(C)C1 | O=c1cccc[nH]1 | 111.1 | 28.7275 | 0.0805 | 2 | 2 |
77,894 | 1.90695 | 1.47093 | 1.29319 | 0.2397 | 93.3 | -0.2368 | 0.0793 | 0.3161 | 1,242.4897 | 0.227675 | -352.337622 | -352.327124 | -352.32618 | -352.372138 | 39.97 | CC1C2C(C)C(C)C12C | CC1C(C)C2(C)C(C)C12 | false | CC1C(C)C2(C)C(C)C12 | C1CC2CC12 | 124.227 | 39.089 | 2.5444 | 0 | 0 |
42,466 | 4.38608 | 0.72587 | 0.64284 | 3.0163 | 77.48 | -0.2559 | -0.0435 | 0.2124 | 1,670.5173 | 0.136628 | -414.168345 | -414.15902 | -414.158075 | -414.20398 | 32.616 | N=C(NCC1CN1)C#N | N#CC(=N)NCC1CN1 | false | CCC(C)CCC1CC1 | C1CN1 | 124.147 | 33.1331 | -0.95135 | 3 | 3 |
34,030 | 2.99853 | 1.32198 | 1.13798 | 1.8519 | 85.53 | -0.2232 | 0.0425 | 0.2658 | 1,158.4835 | 0.171913 | -365.962325 | -365.954064 | -365.95312 | -365.99481 | 33.005 | C#CC12CN1CCCC2 | C#CC12CCCCN1C2 | false | CCC12CCCCC1C2 | C1CCN2CC2C1 | 121.183 | 36.988 | 0.8579 | 1 | 0 |
56,653 | 3.04831 | 1.13284 | 0.94987 | 3.6459 | 76.46 | -0.2517 | 0.0045 | 0.2562 | 1,279.6837 | 0.157172 | -419.19483 | -419.184661 | -419.183717 | -419.229981 | 36.563 | CC1NC1(C)C(O)C#N | CC1NC1(C)C(O)C#N | true | CCC(C)C1(C)CC1C | C1CN1 | 126.159 | 32.6225 | -0.37872 | 3 | 2 |
108,403 | 2.51131 | 1.36709 | 1.07557 | 0.6516 | 74.99 | -0.2333 | 0.0443 | 0.2776 | 1,154.3043 | 0.134048 | -421.73716 | -421.728411 | -421.727467 | -421.770761 | 32.705 | OCC12OCC1C2C#C | C#CC1C2COC12CO | false | CCC1C2CCC12CC | C1OC2CC12 | 124.139 | 31.5818 | -0.3731 | 2 | 1 |
77,816 | 2.22353 | 1.4558 | 1.28753 | 3.3506 | 83.01 | -0.2309 | -0.008 | 0.2229 | 1,144.0365 | 0.182415 | -387.123816 | -387.114832 | -387.113888 | -387.157162 | 34.558 | CC1C2C(=O)CCC12C | CC1C2C(=O)CCC12C | true | CC1CCC2(C)C(C)C12 | O=C1CCC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
66,242 | 3.28303 | 1.15542 | 1.12027 | 1.6584 | 81.59 | -0.2302 | 0.082 | 0.3122 | 1,220.2374 | 0.194909 | -404.317083 | -404.3082 | -404.307256 | -404.351338 | 34.082 | CC1(CCOC1)N1CC1 | CC1(N2CC2)CCOC1 | false | CC1(C2CC2)CCCC1 | C1CC(N2CC2)CO1 | 127.187 | 35.414 | 0.481 | 2 | 0 |
23,781 | 3.40442 | 2.38652 | 1.40301 | 4.8754 | 51.3 | -0.268 | -0.059 | 0.2089 | 758.7294 | 0.060844 | -458.59138 | -458.585487 | -458.584543 | -458.621726 | 21.382 | FC1=COC=NC1=O | O=c1ncocc1F | false | CC1CCCCC1C | O=c1ccocn1 | 115.063 | 22.731 | 0.1739 | 3 | 0 |
82,093 | 2.74513 | 1.39065 | 1.09144 | 1.0943 | 86.43 | -0.2286 | 0.0832 | 0.3119 | 1,202.3226 | 0.194582 | -367.150812 | -367.142132 | -367.141187 | -367.184218 | 33.747 | CC1C2CC2C1N1CC1 | CC1C2CC2C1N1CC1 | true | CC1C2CC2C1C1CC1 | C1C2CC(N3CC3)C12 | 123.199 | 36.122 | 0.9564 | 1 | 0 |
128,378 | 2.79891 | 1.58463 | 1.01823 | 2.4547 | 68.07 | -0.2448 | -0.0616 | 0.1832 | 1,091.1279 | 0.101359 | -470.007121 | -469.999053 | -469.998109 | -470.040532 | 28.381 | CNC1=NOC=NC1=O | CNc1nocnc1=O | false | CCC1CCCCC1C | O=c1cnocn1 | 127.103 | 30.1147 | -0.5285 | 5 | 1 |
92,585 | 2.69268 | 1.65504 | 1.40286 | 2.0991 | 76.5 | -0.2388 | 0.0126 | 0.2514 | 1,001.5054 | 0.161072 | -423.015092 | -423.007568 | -423.006624 | -423.046854 | 30.38 | OC1CC2OCC=CC12 | OC1CC2OCC=CC12 | true | CC1CC2CCCCC12 | C1=CC2CCC2OC1 | 126.155 | 32.9938 | 0.3222 | 2 | 1 |
24,393 | 3.76063 | 1.64628 | 1.1531 | 2.8372 | 71.87 | -0.1964 | 0.0175 | 0.2139 | 985.7167 | 0.116587 | -416.848078 | -416.841422 | -416.840478 | -416.879183 | 26.148 | C1N=COC2=C1NC=C2 | C1=NCc2[nH]ccc2O1 | false | C1CCC2CCCC2C1 | C1=NCc2[nH]ccc2O1 | 122.127 | 33.6167 | 0.9354 | 2 | 1 |
107,902 | 3.6727 | 1.28436 | 1.20694 | 4.0286 | 69.29 | -0.2404 | -0.0015 | 0.2389 | 1,058.2576 | 0.123497 | -437.817994 | -437.81027 | -437.809326 | -437.850531 | 28.874 | COC12CN3C1C2C3=O | COC12CN3C(=O)C1C32 | false | CCC12CC3C(C)C1C32 | O=C1C2C3CN1C32 | 125.127 | 28.731 | -0.7742 | 2 | 0 |
125,055 | 2.11087 | 0.97949 | 0.71383 | 4.7446 | 64.71 | -0.2382 | -0.0395 | 0.1987 | 1,507.9254 | 0.094691 | -470.087929 | -470.075979 | -470.075034 | -470.130884 | 35.97 | CC1=C(N)ON=NC1=O | Cc1c(N)onnc1=O | false | CC1CCCC(C)C1C | O=c1cconn1 | 127.103 | 29.7174 | -0.67958 | 5 | 1 |
43,097 | 3.25993 | 1.95874 | 1.68198 | 2.3384 | 62.74 | -0.2409 | -0.0187 | 0.2222 | 812.9926 | 0.115604 | -457.759461 | -457.753768 | -457.752824 | -457.789407 | 23.987 | O=C1C2CC3OC2OC13 | O=C1C2CC3OC2OC13 | true | CC1C2CC3CC2CC31 | O=C1C2CC3OC2OC13 | 126.111 | 26.648 | -0.3009 | 3 | 0 |
35,212 | 3.76304 | 1.15613 | 0.99939 | 1.7395 | 79.9 | -0.2467 | 0.0194 | 0.2661 | 1,194.3424 | 0.134635 | -384.647114 | -384.638974 | -384.63803 | -384.680343 | 31.114 | C#CC1OC11CC=CC1 | C#CC1OC12CC=CC2 | false | CCC1CC12CCCC2 | C1=CCC2(C1)CO2 | 120.151 | 34.811 | 1.1072 | 1 | 0 |
114,428 | 3.7329 | 1.24824 | 1.12115 | 1.6005 | 80.55 | -0.2235 | 0.0812 | 0.3047 | 1,175.6002 | 0.184199 | -387.062269 | -387.054479 | -387.053535 | -387.094537 | 31.266 | CCC1CC2C3OC1C23 | CCC1CC2C3OC1C23 | true | CCC1CC2C3CC1C23 | C1CC2C3OC1C23 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
22,984 | 2.91995 | 1.14523 | 0.91471 | 1.9312 | 73.24 | -0.2493 | 0.0007 | 0.25 | 1,266.3679 | 0.134576 | -455.103162 | -455.094026 | -455.093082 | -455.137899 | 32.709 | CC(=NO)C1COC1=N | CC(=NO)C1COC1=N | true | CCC(C)C1CCC1C | N=C1CCO1 | 128.131 | 32.0642 | 0.46017 | 4 | 2 |
46,490 | 4.03283 | 1.19159 | 1.02013 | 3.6123 | 81.75 | -0.2159 | -0.0494 | 0.1664 | 1,171.6414 | 0.149361 | -401.958967 | -401.951273 | -401.950329 | -401.991185 | 30.441 | O=C1CNC2(CC2)C=C1 | O=C1C=CC2(CC2)NC1 | false | CC1CCC2(CC1)CC2 | O=C1C=CC2(CC2)NC1 | 123.155 | 34.1147 | 0.2475 | 2 | 1 |
9,765 | 3.21545 | 1.69496 | 1.55542 | 1.6757 | 63.12 | -0.2541 | 0.0826 | 0.3367 | 911.7197 | 0.153629 | -422.075615 | -422.067476 | -422.066532 | -422.10817 | 30.118 | CC1(CO)COCO1 | CC1(CO)COCO1 | true | CCC1(C)CCCC1 | C1COCO1 | 118.132 | 27.3948 | -0.2583 | 3 | 1 |
110,309 | 2.35622 | 1.46866 | 1.07975 | 3.4375 | 78.77 | -0.2356 | 0.0617 | 0.2973 | 1,192.1229 | 0.182232 | -424.194531 | -424.185313 | -424.184369 | -424.22793 | 35.7 | CC12CC(O)C1C2CO | CC12CC(O)C1C2CO | true | CCC1C2C(C)CC12C | C1CC2CC12 | 128.171 | 32.7966 | -0.0044 | 2 | 2 |
33,531 | 2.14543 | 1.68719 | 1.14719 | 2.2652 | 73.84 | -0.2546 | 0.0188 | 0.2734 | 1,096.2406 | 0.133894 | -421.740693 | -421.732067 | -421.731123 | -421.774504 | 31.723 | C#CC1(CCO1)C1CO1 | C#CC1(C2CO2)CCO1 | false | CCC1(C2CC2)CCC1 | C1CC(C2CO2)O1 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
125,089 | 3.30025 | 1.28811 | 0.93301 | 3.4283 | 76.94 | -0.2227 | -0.0347 | 0.188 | 1,177.6137 | 0.114203 | -413.032592 | -413.02392 | -413.022976 | -413.065893 | 31.302 | CC1=C(NN=C1N)C#N | Cc1c(N)n[nH]c1C#N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 122.131 | 32.4521 | 0.172 | 3 | 2 |
4,186 | 4.09454 | 1.43086 | 1.34692 | 1.226 | 72.79 | -0.2283 | 0.0156 | 0.2439 | 980.4545 | 0.14159 | -363.792876 | -363.785131 | -363.784187 | -363.824764 | 29.549 | CC1C2CC(=NO)C12 | CC1C2CC(=NO)C12 | true | CCC1CC2C(C)C12 | N=C1CC2CC12 | 111.144 | 29.9825 | 1.1024 | 2 | 1 |
126,879 | 3.96958 | 1.07699 | 0.90857 | 1.2684 | 86.35 | -0.2048 | -0.0521 | 0.1527 | 1,305.2855 | 0.149683 | -398.13965 | -398.131416 | -398.130471 | -398.172798 | 30.997 | CCN=C1NN=CC=C1 | CCN=c1cccn[nH]1 | false | CCCC1CCCCC1 | N=c1cccn[nH]1 | 123.159 | 34.6917 | 0.3303 | 2 | 1 |
59,629 | 2.86688 | 1.29943 | 1.17185 | 2.5155 | 64.24 | -0.2654 | 0.0027 | 0.2682 | 1,112.8984 | 0.135025 | -496.139197 | -496.13057 | -496.129626 | -496.172829 | 31.542 | CC(O)C1OCC(=O)O1 | CC(O)C1OCC(=O)O1 | true | CC1CCC(C(C)C)C1 | O=C1COCO1 | 132.115 | 27.5128 | -0.7333 | 4 | 1 |
92,401 | 2.24788 | 1.6412 | 1.29556 | 3.6309 | 73.38 | -0.2462 | -0.0047 | 0.2416 | 1,040.4222 | 0.137303 | -417.978318 | -417.970304 | -417.96936 | -418.010915 | 30.476 | NC1CC2COC12C#N | N#CC12OCC1CC2N | false | CCC12CCC1CC2C | C1CC2OCC12 | 124.143 | 30.3784 | -0.37382 | 3 | 1 |
30,723 | 2.96757 | 1.186 | 0.91185 | 1.5709 | 83.95 | -0.1845 | 0.0352 | 0.2198 | 1,343.7396 | 0.170517 | -403.187309 | -403.177467 | -403.176523 | -403.222276 | 35.9 | CCC1=C(N)C(C)=CO1 | CCc1occ(C)c1N | false | CCC1CCC(C)C1C | c1ccoc1 | 125.171 | 37.2354 | 1.73262 | 2 | 1 |
82,837 | 2.67775 | 1.60614 | 1.54509 | 0.7932 | 74.24 | -0.2402 | 0.0642 | 0.3044 | 984.8175 | 0.159532 | -422.977192 | -422.969465 | -422.96852 | -423.008867 | 31.136 | CC1C2CC3OC1C23O | CC1C2CC3OC1C32O | false | CC1C2CC3CC1C32C | C1C2CC3OC1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
85,467 | 2.47803 | 1.43979 | 1.07479 | 4.7918 | 68.64 | -0.2855 | -0.0098 | 0.2757 | 1,121.2285 | 0.124451 | -437.946199 | -437.93796 | -437.937016 | -437.979365 | 30.11 | CC1CC(=O)OC1C#N | CC1CC(=O)OC1C#N | true | CCC1CC(C)CC1C | O=C1CCCO1 | 125.127 | 29.274 | 0.46158 | 3 | 0 |
124,959 | 2.4004 | 1.66176 | 0.98868 | 2.181 | 71.84 | -0.2337 | -0.0538 | 0.1799 | 1,125.7477 | 0.112048 | -453.970373 | -453.961863 | -453.960918 | -454.003716 | 30.828 | CC1=C(C=O)C(N)=NO1 | Cc1onc(N)c1C=O | false | CCC1C(C)CCC1C | c1cnoc1 | 126.115 | 31.0399 | 0.37772 | 4 | 1 |
124,890 | 3.71086 | 1.25046 | 1.02457 | 2.6956 | 74.62 | -0.234 | 0.0139 | 0.2479 | 1,154.034 | 0.137098 | -418.008914 | -418.000919 | -417.999975 | -418.041998 | 30.05 | CC1(CO1)C1=CC=NN1 | CC1(c2ccn[nH]2)CO1 | false | CC1(C2CCCC2)CC1 | c1cc(C2CO2)[nH]n1 | 124.143 | 31.8917 | 0.6551 | 2 | 1 |
90,917 | 3.37469 | 1.43138 | 1.36576 | 1.7497 | 82.68 | -0.2392 | 0.0619 | 0.3011 | 1,060.6058 | 0.18422 | -386.990859 | -386.983368 | -386.982423 | -387.022235 | 31.315 | CC1OC2C3CC12CC3 | CC1OC2C3CCC12C3 | false | CC1CC2C3CCC12C3 | C1CC23COC2C1C3 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
77,104 | 2.95534 | 1.20987 | 0.98413 | 5.3339 | 74.1 | -0.2535 | 0.0023 | 0.2558 | 1,210.6477 | 0.135555 | -417.972847 | -417.964215 | -417.963271 | -418.00649 | 32.166 | NC1C(OC11CC1)C#N | N#CC1OC2(CC2)C1N | false | CCC1CC2(CC2)C1C | C1CC2(CC2)O1 | 124.143 | 30.4264 | -0.23132 | 3 | 1 |
80,291 | 2.3267 | 1.57684 | 1.2929 | 4.1673 | 75.26 | -0.2626 | 0.0129 | 0.2755 | 1,084.0242 | 0.158707 | -423.071575 | -423.062974 | -423.06203 | -423.104577 | 32.709 | CC1C2CC(=O)OC12C | CC1C2CC(=O)OC12C | true | CC1CC2C(C)C2(C)C1 | O=C1CC2CC2O1 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
45,668 | 3.42996 | 1.75662 | 1.34893 | 2.9404 | 73.05 | -0.2241 | -0.035 | 0.1891 | 910.3687 | 0.114963 | -416.737406 | -416.730952 | -416.730008 | -416.768095 | 26.148 | O=C1NC=C2CN3C2C13 | O=C1NC=C2CN3C1C23 | false | CC1CCC2CC3C1C23 | O=C1NC=C2CN3C1C23 | 122.127 | 30.5077 | -0.9335 | 2 | 1 |
81,084 | 1.94438 | 1.83043 | 1.16332 | 3.2187 | 72.39 | -0.2543 | -0.0456 | 0.2087 | 1,075.4397 | 0.122838 | -437.835377 | -437.827069 | -437.826124 | -437.86853 | 30.33 | CC1C2NC1(C=O)C2=O | CC1C2NC1(C=O)C2=O | true | CCC12CC(C1C)C2C | O=C1C2CC1N2 | 125.127 | 29.8897 | -0.8853 | 3 | 1 |
11,152 | 5.86943 | 1.36449 | 1.11471 | 3.1285 | 70.12 | -0.22 | -0.0364 | 0.1836 | 986.3347 | 0.095062 | -361.479296 | -361.472146 | -361.471202 | -361.510638 | 26.809 | O=C1CC=C(N1)C#C | C#CC1=CCC(=O)N1 | false | CCC1CCC(C)C1 | O=C1CC=CN1 | 107.112 | 29.6757 | 0.0234 | 1 | 1 |
45,818 | 2.50524 | 1.80883 | 1.29292 | 3.4018 | 73.31 | -0.2346 | -0.0302 | 0.2044 | 995.4301 | 0.137506 | -421.830826 | -421.823478 | -421.822534 | -421.863035 | 28.095 | O=C1CC=CC2COC12 | O=C1CC=CC2COC12 | true | CC1CCCC2CCC12 | O=C1CC=CC2COC12 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
19,404 | 3.12389 | 2.13042 | 1.61009 | 2.0919 | 71.4 | -0.2299 | 0.0719 | 0.3018 | 861.7236 | 0.154619 | -343.907065 | -343.899771 | -343.898826 | -343.938202 | 28.628 | CC1N2CC2C11CN1 | CC1N2CC2C12CN2 | false | CC1C2CC2C12CC2 | C1C2N1CC21CN1 | 110.16 | 30.6897 | -0.5853 | 2 | 1 |
62,740 | 2.56721 | 1.54482 | 1.25706 | 3.5117 | 68.89 | -0.2551 | -0.0071 | 0.248 | 1,050.7348 | 0.133208 | -458.958151 | -458.949242 | -458.948298 | -458.991191 | 33.408 | CC1(C)C2OC(=O)C12O | CC1(C)C2OC(=O)C21O | false | CC1CC2C(C)(C)C12C | O=C1OC2CC12 | 128.127 | 28.6108 | -0.3173 | 3 | 1 |
1,790 | 3.1918 | 2.36991 | 1.75129 | 1.1668 | 71.43 | -0.2181 | 0.082 | 0.3001 | 840.242 | 0.181796 | -291.018995 | -291.010463 | -291.009519 | -291.05111 | 31.765 | CCC1(C)CN1C | CCC1(C)CN1C | true | CCC1(C)CC1C | C1CN1 | 99.177 | 31.326 | 1.1005 | 1 | 0 |
52,885 | 1.92919 | 1.2079 | 0.84368 | 1.0437 | 93.01 | -0.2241 | 0.0367 | 0.2608 | 1,452.5363 | 0.155469 | -348.689884 | -348.679332 | -348.678388 | -348.726343 | 37.697 | CC#CC1(CC1C)C#C | C#CC1(C#CC)CC1C | false | CCCC1(CC)CC1C | C1CC1 | 118.179 | 38.497 | 1.6691 | 0 | 0 |
49,431 | 3.25279 | 1.65265 | 1.37451 | 2.0168 | 75.21 | -0.2195 | -0.0461 | 0.1733 | 940.6232 | 0.123674 | -400.624618 | -400.61754 | -400.616596 | -400.656235 | 27.55 | O=CC1N2C3CC=C1C23 | O=CC1C2=CCC3C2N13 | false | CCC1C2CCC3C1C23 | C1=C2CN3C(C1)C23 | 121.139 | 31.967 | -0.0496 | 2 | 0 |
131,863 | 5.81134 | 0.78472 | 0.70757 | 2.6153 | 67.94 | -0.2268 | -0.0059 | 0.2209 | 1,519.3238 | 0.125372 | -471.194837 | -471.186416 | -471.185472 | -471.229018 | 29.825 | OCCNC1=NOC=N1 | OCCNc1ncon1 | false | CCCCC1CCCC1 | c1ncon1 | 129.119 | 29.8735 | -0.5262 | 5 | 2 |
75,316 | 2.58332 | 1.70275 | 1.18782 | 1.4489 | 72.43 | -0.2434 | -0.0106 | 0.2328 | 1,014.1969 | 0.11496 | -412.988985 | -412.981358 | -412.980413 | -413.020907 | 29.313 | NC1=NCC2NC12C#N | N#CC12NC1CN=C2N | false | CCC12CC1CCC2C | C1=NCC2NC12 | 122.131 | 31.7571 | -1.40862 | 4 | 2 |
37,582 | 2.97429 | 2.61007 | 1.97513 | 0.7432 | 68.52 | -0.1995 | 0.0574 | 0.257 | 748.2074 | 0.128134 | -400.647716 | -400.642502 | -400.641558 | -400.676921 | 23.393 | O1C2C3C2N2C4C1C4C32 | O1C2C3C2N2C4C1C4C32 | true | C1C2C3C2C2C4C1C4C32 | O1C2C3C2N2C4C1C4C32 | 121.139 | 28.844 | -0.5516 | 2 | 0 |
104,937 | 2.85059 | 0.86092 | 0.71473 | 6.1475 | 88.58 | -0.2667 | -0.0418 | 0.2249 | 1,564.5844 | 0.135382 | -380.835239 | -380.825957 | -380.825012 | -380.869965 | 33.25 | CCC1(CN1)C#CC#N | CCC1(C#CC#N)CN1 | false | CCCCC1(CC)CC1 | C1CN1 | 120.155 | 34.4137 | 0.26538 | 2 | 1 |
113,503 | 3.63661 | 0.97866 | 0.87224 | 1.6956 | 78.75 | -0.2543 | 0.0137 | 0.268 | 1,387.4608 | 0.15936 | -419.184087 | -419.175171 | -419.174227 | -419.218227 | 32.781 | CCC1NC11COC1=N | CCC1NC12COC2=N | false | CCC1CC12CCC2C | N=C1OCC12CN2 | 126.159 | 33.6244 | 0.11447 | 3 | 2 |
37,107 | 3.88458 | 1.76583 | 1.693 | 1.1077 | 62.87 | -0.2185 | -0.0042 | 0.2144 | 808.2325 | 0.101528 | -436.581896 | -436.575886 | -436.574942 | -436.611862 | 24.936 | C1C23OC=NC12C1OC31 | C1=NC23CC2(O1)C1OC13 | false | C1CC23CC2(C1)C1CC13 | C1=NC23CC2(O1)C1OC13 | 123.111 | 28.317 | -0.2928 | 3 | 0 |
47,000 | 2.6347 | 1.82004 | 1.42969 | 3.8123 | 70.5 | -0.2318 | 0.027 | 0.2587 | 956.6331 | 0.151835 | -439.137076 | -439.129957 | -439.129013 | -439.168707 | 28.169 | O=C1NCC2CCC1O2 | O=C1NCC2CCC1O2 | true | CC1CCC2CCC1C2 | O=C1NCC2CCC1O2 | 127.143 | 30.9047 | -0.3362 | 2 | 1 |
53,028 | 4.09235 | 1.01583 | 0.908 | 2.011 | 83.73 | -0.2288 | 0.0209 | 0.2496 | 1,329.1859 | 0.134593 | -384.572081 | -384.56393 | -384.562986 | -384.606519 | 30.154 | CC#CC12OC3C1CC23 | CC#CC12OC3C1CC32 | false | CCCC12CC3C1CC32 | C1C2C3OC2C13 | 120.151 | 32.651 | 0.797 | 1 | 0 |
14,572 | 13.23166 | 0.6034 | 0.58538 | 0.0008 | 80.64 | -0.2586 | 0.0519 | 0.3106 | 1,815.4455 | 0.150587 | -310.607973 | -310.59836 | -310.597416 | -310.642949 | 34.071 | C#CCCCCC#C | C#CCCCCC#C | true | CCCCCCCC | 106.168 | 36.134 | 1.8132 | 0 | 0 | |
46,088 | 4.67514 | 1.05253 | 0.90223 | 3.0924 | 75.2 | -0.2418 | -0.0642 | 0.1775 | 1,226.328 | 0.111379 | -420.602046 | -420.594065 | -420.593121 | -420.634898 | 29.825 | O=C1COC(C=C1)C#C | C#CC1C=CC(=O)CO1 | false | CCC1CCC(C)CC1 | O=C1C=CCOC1 | 122.123 | 32.72 | 0.1437 | 2 | 0 |
26,296 | 3.46009 | 1.01042 | 0.94313 | 3.8532 | 79.49 | -0.1881 | 0.036 | 0.2241 | 1,338.7591 | 0.158861 | -419.242463 | -419.233078 | -419.232134 | -419.276897 | 34.637 | CC(C)C1=COC(=N)N1 | CC(C)c1coc(=N)[nH]1 | false | CC1CCC(C(C)C)C1 | N=c1[nH]cco1 | 126.159 | 33.0024 | 1.21057 | 2 | 2 |
78,250 | 2.09477 | 1.68336 | 1.42249 | 2.1941 | 71.67 | -0.2431 | -0.0303 | 0.2128 | 1,020.541 | 0.146192 | -439.031696 | -439.022902 | -439.021958 | -439.065047 | 32.616 | CC1C2C(O)C(C=O)N12 | CC1C2C(O)C(C=O)N12 | true | CCC1C(C)C2C(C)C12 | C1CN2CC12 | 127.143 | 30.9478 | -0.9989 | 3 | 1 |
107,252 | 2.48716 | 1.57714 | 1.18381 | 3.353 | 78.62 | -0.2132 | 0.0624 | 0.2757 | 1,127.9072 | 0.168841 | -403.058556 | -403.049634 | -403.04869 | -403.091964 | 34.279 | CCC12OC1C1NC21C | CCC12OC1C1NC12C | false | CCC12CC1C1CC12C | N1C2C1C1OC21 | 125.171 | 33.2237 | 0.2781 | 2 | 1 |
121,411 | 4.15536 | 0.84492 | 0.73669 | 2.6943 | 75.59 | -0.2565 | 0.0798 | 0.3363 | 1,560.7385 | 0.183225 | -461.34877 | -461.339668 | -461.338724 | -461.383199 | 33.184 | COCC1COCOC1 | COCC1COCOC1 | true | CCCC1CCCCC1 | C1COCOC1 | 132.159 | 32.137 | 0.2533 | 3 | 0 |
40,329 | 4.68076 | 1.35176 | 1.28571 | 1.8616 | 75.01 | -0.2028 | 0.0638 | 0.2666 | 1,008.0974 | 0.136079 | -380.699721 | -380.692834 | -380.69189 | -380.731272 | 27.487 | C1CN1C12C3C4C1N4C23 | C1CN1C12C3C4C1N4C32 | false | C1CC1C12C3C4C3C1C42 | C1CN1C12C3C4C1N4C32 | 120.155 | 30.997 | -0.8808 | 2 | 0 |
4,999 | 3.30999 | 2.3834 | 1.39746 | 3.2488 | 68.25 | -0.2252 | -0.0514 | 0.1738 | 836.2197 | 0.109099 | -378.78996 | -378.783172 | -378.782227 | -378.820896 | 25.46 | CC1=NC=CNC1=O | Cc1ncc[nH]c1=O | false | CC1CCCCC1C | O=c1cncc[nH]1 | 110.116 | 29.5947 | 0.07832 | 2 | 1 |
5,604 | 3.22601 | 1.89716 | 1.31672 | 3.6616 | 74.15 | -0.2107 | 0.0343 | 0.245 | 968.6837 | 0.155135 | -344.031514 | -344.023281 | -344.022336 | -344.064576 | 29.575 | CCC1=NC=CN1C | CCc1nccn1C | false | CCC1CCCC1C | c1c[nH]cn1 | 110.16 | 32.586 | 0.9825 | 2 | 0 |
29,904 | 4.54052 | 1.03005 | 0.87889 | 2.2566 | 85.17 | -0.1807 | 0.047 | 0.2276 | 1,344.4592 | 0.160201 | -382.067133 | -382.05846 | -382.057515 | -382.101512 | 31.927 | CN1C=CC(=C1)N1CC1 | Cn1ccc(N2CC2)c1 | false | CC1CCC(C2CC2)C1 | c1cc(N2CC2)c[nH]1 | 122.171 | 37.626 | 0.8451 | 2 | 0 |
108,911 | 3.36378 | 1.1208 | 0.97564 | 1.4188 | 84.94 | -0.2099 | 0.0264 | 0.2363 | 1,298.1712 | 0.182381 | -387.05834 | -387.049527 | -387.048583 | -387.091663 | 34.251 | CC12CC(C1)C(CO)=C2 | CC12C=C(CO)C(C1)C2 | false | CCC1CC2(C)CC1C2 | C1=CC2CC1C2 | 124.183 | 35.9998 | 1.335 | 1 | 1 |
12,196 | 2.68227 | 1.80518 | 1.62838 | 1.3478 | 72.96 | -0.2498 | 0.0377 | 0.2874 | 917.6773 | 0.15241 | -347.762683 | -347.754212 | -347.753268 | -347.795193 | 32.184 | CC1CC(C#C)C1O | C#CC1CC(C)C1O | false | CCC1CC(C)C1C | C1CCC1 | 110.156 | 32.1108 | 0.6365 | 1 | 1 |
14,452 | 3.12815 | 2.34013 | 1.93213 | 0.2163 | 78.48 | -0.2748 | 0.0914 | 0.3662 | 821.3929 | 0.179413 | -311.84728 | -311.840487 | -311.839543 | -311.877724 | 27.996 | CC12CC3C1CCC23 | CC12CC3C1CCC32 | false | CC12CC3C1CCC32 | C1CC2C3CC2C13 | 108.184 | 32.428 | 2.0524 | 0 | 0 |
94,048 | 5.02267 | 0.86905 | 0.78437 | 5.2121 | 73.05 | -0.2699 | 0.0341 | 0.3041 | 1,441.5453 | 0.147177 | -439.108522 | -439.099479 | -439.098535 | -439.143686 | 31.875 | CC1COC(CC#N)O1 | CC1COC(CC#N)O1 | true | CCCC1CCC(C)C1 | C1COCO1 | 127.143 | 30.517 | 0.66148 | 3 | 0 |
90,877 | 2.69923 | 1.72573 | 1.53939 | 0.7278 | 77.52 | -0.222 | 0.072 | 0.294 | 966.213 | 0.173817 | -403.106614 | -403.099311 | -403.098367 | -403.137923 | 30.295 | OC1CC2CC3C2N3C1 | OC1CC2CC3C2N3C1 | true | CC1CC2CC3C(C1)C23 | C1CC2CC3C2N3C1 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
69,688 | 2.80777 | 1.45164 | 1.30465 | 2.8071 | 76.97 | -0.227 | -0.0313 | 0.1957 | 1,056.2113 | 0.145452 | -401.859617 | -401.851246 | -401.850302 | -401.892905 | 31.589 | CC12CC1C1C(C=O)N21 | CC12CC1C1C(C=O)N12 | false | CCC1C2C3CC3(C)C12 | C1C2C1N1CC21 | 123.155 | 31.991 | 0.0303 | 2 | 0 |
122,993 | 4.36268 | 0.61385 | 0.59253 | 0.7877 | 91.11 | -0.2488 | 0.0856 | 0.3344 | 2,048.0725 | 0.226793 | -389.481481 | -389.470406 | -389.469462 | -389.518485 | 40.069 | CCCOCC1(C)CC1 | CCCOCC1(C)CC1 | true | CCCCCC1(C)CC1 | C1CC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
103,659 | 2.94443 | 1.01107 | 0.91587 | 2.504 | 85.95 | -0.2423 | 0.0365 | 0.2788 | 1,433.6361 | 0.191961 | -404.364297 | -404.353945 | -404.353 | -404.399894 | 37.651 | CCC1(C)CC(O1)=NC | CCC1(C)CC(=NC)O1 | false | CCC1CC(C)(CC)C1 | N=C1CCO1 | 127.187 | 37.757 | 1.6037 | 2 | 0 |
94,218 | 3.15153 | 1.07548 | 0.9756 | 3.2816 | 79.38 | -0.2743 | 0.0237 | 0.298 | 1,289.8473 | 0.169636 | -403.1622 | -403.152641 | -403.151697 | -403.1966 | 35.683 | CC1CCC1(O)CC#N | CC1CCC1(O)CC#N | true | CCCC1(C)CCC1C | C1CCC1 | 125.171 | 33.5778 | 1.06108 | 2 | 1 |
90,217 | 3.06213 | 1.83413 | 1.62209 | 2.7211 | 72.29 | -0.2147 | 0.0505 | 0.2652 | 877.9679 | 0.137314 | -417.814974 | -417.808334 | -417.80739 | -417.845591 | 27.936 | OC1CC23NC4C2NC134 | OC1CC23NC4C2NC143 | false | CC1CC23CC4C2CC143 | C1CC23NC4C2NC143 | 124.143 | 29.9332 | -1.8142 | 3 | 3 |
5,609 | 3.33917 | 1.97806 | 1.26212 | 1.3971 | 71.71 | -0.1776 | 0.0607 | 0.2383 | 959.0704 | 0.142476 | -363.885041 | -363.876753 | -363.875809 | -363.918384 | 29.483 | COC1=CC=CN1C | COc1cccn1C | false | CCC1CCCC1C | c1cc[nH]c1 | 111.144 | 31.965 | 1.0337 | 2 | 0 |
27,199 | 3.53586 | 1.63449 | 1.12562 | 0.5008 | 70.88 | -0.2102 | -0.0215 | 0.1887 | 1,004.2455 | 0.102854 | -436.714636 | -436.707812 | -436.706868 | -436.746031 | 25.847 | CC1=C2N=COC2=CO1 | Cc1occ2ocnc12 | false | CC1CCC2CCCC12 | c1nc2cocc2o1 | 123.111 | 31.012 | 1.72922 | 3 | 0 |
67,604 | 2.71344 | 2.20004 | 1.68474 | 0.9955 | 72.86 | -0.2229 | 0.0771 | 0.3 | 869.443 | 0.150295 | -401.90832 | -401.90189 | -401.900945 | -401.938765 | 27.065 | CC12C3C4OC1C4CN23 | CC12C3OC4C3CN1C42 | false | CC12C3CC4C3CC1C42 | C1C2C3OC2C2C3N12 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
72,588 | 2.23754 | 1.60757 | 1.46038 | 3.2484 | 72.36 | -0.239 | 0.0167 | 0.2556 | 1,022.9997 | 0.146503 | -439.098879 | -439.089998 | -439.089053 | -439.132118 | 33.401 | CC12CCC1(O)C(=O)N2 | CC12CCC1(O)C(=O)N2 | true | CC1CC2(C)CCC12C | O=C1NC2CCC12 | 127.143 | 30.7315 | -0.6002 | 2 | 2 |
56,313 | 2.66742 | 0.93339 | 0.77166 | 4.6456 | 75.77 | -0.257 | 0.0154 | 0.2725 | 1,519.2856 | 0.157156 | -456.343075 | -456.332806 | -456.331861 | -456.38054 | 35.043 | CC(=N)OCCOC=N | CC(=N)OCCOC=N | true | CCCCCCC(C)C | 130.147 | 34.0884 | 0.62384 | 4 | 2 | |
119,201 | 1.86131 | 1.30481 | 0.89107 | 3.8044 | 77.74 | -0.233 | 0.025 | 0.258 | 1,365.6866 | 0.157962 | -419.191041 | -419.18123 | -419.180286 | -419.22606 | 35.767 | CCNC1(CC1O)C#N | CCNC1(C#N)CC1O | false | CCCC1(CC)CC1C | C1CC1 | 126.159 | 32.6445 | -0.37712 | 3 | 2 |
130,720 | 2.54272 | 1.8961 | 1.23975 | 4.8303 | 65.91 | -0.2657 | -0.1018 | 0.1639 | 935.7518 | 0.078644 | -468.815267 | -468.808216 | -468.807272 | -468.847153 | 25.576 | O=C1NN=CC=NC1=O | O=c1nccn[nH]c1=O | false | CC1CCCCCC1C | O=c1nccn[nH]c1=O | 125.087 | 28.9227 | -1.4749 | 4 | 1 |
84,825 | 3.04944 | 1.05293 | 0.86011 | 2.4936 | 77.21 | -0.2484 | -0.0193 | 0.2291 | 1,338.3789 | 0.158523 | -423.042609 | -423.033594 | -423.032649 | -423.077544 | 32.827 | OC1C=CCC1CC=O | O=CCC1CC=CC1O | false | CCCC1CCCC1C | C1=CCCC1 | 126.155 | 33.9348 | 0.5124 | 2 | 1 |
110,978 | 2.33323 | 1.28923 | 1.13452 | 0.9446 | 87.24 | -0.2446 | 0.098 | 0.3425 | 1,271.5164 | 0.204458 | -388.24022 | -388.230432 | -388.229488 | -388.274579 | 36.879 | COC1C2CC1(C)C2C | COC1C2CC1(C)C2C | true | CCC1C2CC1(C)C2C | C1C2CC1C2 | 126.199 | 36.175 | 1.6773 | 1 | 0 |
20,481 | 5.23785 | 2.19484 | 1.56756 | 3.2719 | 52.26 | -0.2142 | -0.0103 | 0.2038 | 718.6401 | 0.073591 | -434.480057 | -434.474407 | -434.473463 | -434.509973 | 20.741 | C1OC2=C(O1)C=NO2 | c1noc2c1OCO2 | false | C1CC2CCCC2C1 | c1noc2c1OCO2 | 113.072 | 22.626 | 0.4033 | 4 | 0 |
73,123 | 2.35658 | 1.75261 | 1.52228 | 1.5279 | 83.85 | -0.2229 | 0.0807 | 0.3036 | 1,029.1179 | 0.196525 | -367.186557 | -367.178749 | -367.177805 | -367.218256 | 32.345 | CC12CCC1CN1CC21 | CC12CCC1CN1CC12 | false | CC12CCC1CC1CC12 | C1CC2C1CN1CC21 | 123.199 | 36.192 | 1.1005 | 1 | 0 |
80,897 | 2.61593 | 1.78983 | 1.50499 | 2.3935 | 66.09 | -0.2545 | 0.06 | 0.3145 | 924.1427 | 0.136176 | -458.902506 | -458.89518 | -458.894236 | -458.933672 | 30.166 | OC1C2CC1(O)C1OC21 | OC1C2CC1(O)C1OC21 | true | CC1C2CC1(C)C1CC21 | C1C2CC1C1OC21 | 128.127 | 27.7246 | -1.1207 | 3 | 2 |
44,485 | 3.85612 | 1.60127 | 1.46657 | 2.7658 | 67 | -0.245 | 0.0222 | 0.2672 | 894.1626 | 0.127774 | -437.900588 | -437.894385 | -437.893441 | -437.931054 | 25.74 | O=C1NC2C3CC1C2O3 | O=C1NC2C3CC1C2O3 | true | CC1CC2C3CC1C2C3 | O=C1NC2C3CC1C2O3 | 125.127 | 28.6987 | -0.7279 | 2 | 1 |
53,964 | 3.01899 | 1.04015 | 0.94121 | 4.0022 | 79.21 | -0.2584 | -0.028 | 0.2304 | 1,322.1907 | 0.167362 | -403.196033 | -403.185404 | -403.18446 | -403.231826 | 38.071 | CC(=O)C(C)(C)CC#N | CC(=O)C(C)(C)CC#N | true | CCCC(C)(C)C(C)C | 125.171 | 34.692 | 1.51528 | 2 | 0 | |
82,335 | 2.19476 | 1.64461 | 1.30594 | 0.7497 | 86.75 | -0.2556 | 0.0513 | 0.3069 | 1,100.6599 | 0.183068 | -349.926648 | -349.918023 | -349.917079 | -349.95938 | 34.394 | CC1C2CC2CC1C#C | C#CC1CC2CC2C1C | false | CCC1CC2CC2C1C | C1CC2CC2C1 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
5,468 | 3.73955 | 1.93735 | 1.27619 | 2.4837 | 67.64 | -0.1999 | -0.0041 | 0.1957 | 867.9085 | 0.08471 | -377.532031 | -377.525115 | -377.52417 | -377.562939 | 26.105 | OC1=C(NC=N1)C#C | C#Cc1[nH]cnc1O | false | CCC1CCCC1C | c1c[nH]cn1 | 108.1 | 28.1875 | 0.0966 | 2 | 2 |
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