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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
48,226 | 2.70599 | 1.37347 | 0.93301 | 1.9953 | 75.68 | -0.2637 | -0.0628 | 0.2009 | 1,177.2639 | 0.09944 | -432.847015 | -432.838024 | -432.83708 | -432.881459 | 31.341 | N=CN(C=N)C(=O)C#C | C#CC(=O)N(C=N)C=N | false | CCC(C)C(CC)CC | 123.115 | 33.2464 | -0.33766 | 3 | 2 | |
124,696 | 3.86125 | 0.97345 | 0.84348 | 1.2889 | 73.03 | -0.2604 | -0.0036 | 0.2569 | 1,353.3798 | 0.148973 | -435.268914 | -435.259947 | -435.259003 | -435.304012 | 32.037 | CC(CO)C1=NNN=C1 | CC(CO)c1cn[nH]n1 | false | CCC(C)C1CCCC1 | c1cn[nH]n1 | 127.147 | 31.8835 | -0.0995 | 3 | 2 |
122,160 | 2.86745 | 0.73959 | 0.66471 | 1.2661 | 90.08 | -0.2501 | 0.0829 | 0.333 | 1,846.4767 | 0.226622 | -389.48616 | -389.474952 | -389.474008 | -389.522977 | 41.258 | CCCCC1(C)CC1O | CCCCC1(C)CC1O | true | CCCCC1(C)CC1C | C1CC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
31,222 | 2.2878 | 1.73635 | 1.00048 | 4.8221 | 66.24 | -0.2679 | -0.0437 | 0.2242 | 1,079.5551 | 0.089993 | -452.779058 | -452.77121 | -452.770265 | -452.812471 | 27.47 | OCC1=C(N=CO1)C#N | N#Cc1ncoc1CO | false | CCC1CCCC1CC | c1cocn1 | 124.099 | 27.1408 | 0.03858 | 4 | 1 |
31,180 | 2.84956 | 1.28914 | 0.89477 | 6.7433 | 74.65 | -0.2167 | -0.0293 | 0.1875 | 1,231.3401 | 0.112534 | -453.979802 | -453.97132 | -453.970376 | -454.01354 | 29.651 | CNC1=C(C=O)N=CO1 | CNc1ocnc1C=O | false | CCC1CCCC1CC | c1cocn1 | 126.115 | 31.4372 | 0.5288 | 4 | 1 |
100,905 | 2.00184 | 1.32572 | 0.85905 | 0.957 | 82.15 | -0.2436 | 0.0334 | 0.277 | 1,398.0993 | 0.177819 | -424.168598 | -424.157352 | -424.156408 | -424.205234 | 39.537 | COC(C)C(OC)C#C | C#CC(OC)C(C)OC | false | CCC(C)C(CC)CC | 128.171 | 36.101 | 0.6695 | 2 | 0 | |
66,754 | 2.76832 | 2.04128 | 1.48803 | 3.0356 | 74.55 | -0.2208 | -0.0059 | 0.2149 | 907.044 | 0.136367 | -384.635468 | -384.628476 | -384.627532 | -384.666644 | 28.179 | CC12C3C4C3C1C4C2=O | CC12C(=O)C3C4C(C31)C42 | false | CC1C2C3C4C3C1(C)C24 | O=C1C2C3C1C1C2C31 | 120.151 | 30.564 | 0.6972 | 1 | 0 |
64,180 | 2.22235 | 1.49049 | 1.38231 | 3.7018 | 72.09 | -0.2725 | 0.0134 | 0.2859 | 1,059.0826 | 0.145039 | -439.087778 | -439.078295 | -439.077351 | -439.121398 | 35.804 | CC1(O)CCC1(O)C#N | CC1(O)CCC1(O)C#N | true | CCC1(C)CCC1(C)C | C1CCC1 | 127.143 | 30.4206 | -0.21412 | 3 | 2 |
63,228 | 2.3941 | 1.58125 | 1.251 | 2.6604 | 72.54 | -0.2522 | -0.0347 | 0.2175 | 1,066.9091 | 0.145858 | -439.110317 | -439.101404 | -439.10046 | -439.144661 | 32.584 | CC1(C)N=COC1C=O | CC1(C)N=COC1C=O | true | CCC1CCCC1(C)C | C1=NCCO1 | 127.143 | 33.508 | 0.391 | 3 | 0 |
25,951 | 4.68775 | 1.00132 | 0.95986 | 1.4998 | 72.46 | -0.2277 | 0.0091 | 0.2369 | 1,261.9887 | 0.123782 | -437.917613 | -437.909321 | -437.908377 | -437.952076 | 29.93 | CC(=N)OC1=CC=CO1 | CC(=N)Oc1ccco1 | false | CC(C)CC1CCCC1 | c1ccoc1 | 125.127 | 32.7367 | 1.65557 | 3 | 1 |
1,928 | 4.67193 | 2.83282 | 2.4679 | 1.3145 | 56.05 | -0.2408 | 0.0612 | 0.302 | 602.1286 | 0.126423 | -345.625804 | -345.620051 | -345.619106 | -345.654893 | 23.319 | OC12CC(C1)OC2 | OC12COC(C1)C2 | false | CC12CCC(C1)C2 | C1OC2CC1C2 | 100.117 | 23.9238 | -0.0899 | 2 | 1 |
31,393 | 2.90224 | 1.38567 | 0.94337 | 4.9899 | 66.35 | -0.2624 | -0.0533 | 0.2091 | 1,149.7828 | 0.101252 | -473.866638 | -473.858937 | -473.857993 | -473.899462 | 27.888 | OCC1=NC(=O)C=CO1 | O=c1ccoc(CO)n1 | false | CCC1CCCC(C)C1 | O=c1ccocn1 | 127.099 | 28.6958 | -0.4729 | 4 | 1 |
123,991 | 4.51231 | 1.32741 | 1.11661 | 4.5234 | 73.02 | -0.249 | 0.0014 | 0.2503 | 1,045.1263 | 0.115327 | -412.912033 | -412.905286 | -412.904342 | -412.943406 | 25.777 | C1NC11CN2N=NC=C12 | c1nnn2c1C1(CN1)C2 | false | C1CC2CC3(CC3)C2C1 | c1nnn2c1C1(CN1)C2 | 122.131 | 29.7027 | -0.9098 | 4 | 1 |
34,301 | 3.41891 | 1.46116 | 1.31174 | 1.3442 | 73.73 | -0.2466 | 0.0289 | 0.2755 | 1,000.686 | 0.136708 | -421.78721 | -421.779916 | -421.778972 | -421.81868 | 29.363 | C#CC12COC(CO1)C2 | C#CC12COC(CO1)C2 | true | CCC12CCC(CC1)C2 | C1OC2COC1C2 | 124.139 | 31.873 | 0.1775 | 2 | 0 |
27,585 | 3.51393 | 1.20954 | 0.90051 | 3.1723 | 87.52 | -0.217 | -0.0363 | 0.1807 | 1,221.4211 | 0.114077 | -379.699011 | -379.691223 | -379.690279 | -379.73103 | 30.348 | NC1=CC(=CN=C1)C#C | C#Cc1cncc(N)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 118.139 | 36.5844 | 0.6451 | 2 | 1 |
42,009 | 2.96965 | 1.52522 | 1.14272 | 1.3255 | 84.25 | -0.2257 | 0.0227 | 0.2484 | 1,127.2252 | 0.185854 | -387.112662 | -387.104869 | -387.103924 | -387.145392 | 30.729 | C1CC2OCCCC2=C1 | C1=C2CCCOC2CC1 | false | C1CCC2CCCC2C1 | C1=C2CCCOC2CC1 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
28,836 | 3.428 | 1.37423 | 0.99532 | 3.0815 | 89.46 | -0.2051 | -0.0731 | 0.132 | 1,126.1229 | 0.114509 | -412.993729 | -412.986006 | -412.985062 | -413.026511 | 29.347 | NC1=CN=CC(=N)C=N1 | N=c1cncc(N)nc1 | false | CC1CCCC(C)CC1 | N=c1cnccnc1 | 122.131 | 32.2991 | -0.46173 | 4 | 2 |
109,155 | 2.90413 | 1.20328 | 0.93078 | 3.0018 | 86.16 | -0.2332 | -0.0378 | 0.1954 | 1,340.1307 | 0.182196 | -387.147145 | -387.137616 | -387.136672 | -387.182042 | 34.992 | CCC1=CCC(C)C1=O | CCC1=CCC(C)C1=O | true | CCC1CCC(C)C1C | O=C1C=CCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
107,254 | 2.73656 | 1.53538 | 1.15476 | 0.9048 | 82.45 | -0.1925 | 0.0903 | 0.2828 | 1,144.034 | 0.180894 | -387.006975 | -386.99803 | -386.997086 | -387.040306 | 34.858 | COC12CC1C1CC21C | COC12CC1C1CC12C | false | CCC12CC1C1CC12C | C1C2C1C1CC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
13,249 | 7.08106 | 0.89173 | 0.84388 | 2.9089 | 67.25 | -0.2531 | 0.0167 | 0.2699 | 1,333.2851 | 0.141812 | -400.965041 | -400.95657 | -400.955626 | -401.000242 | 28.294 | N=COCC1COC1 | N=COCC1COC1 | true | CCCCC1CCC1 | C1COC1 | 115.132 | 29.0447 | 0.25647 | 3 | 1 |
100,765 | 2.70825 | 0.94068 | 0.82179 | 0.6807 | 85.6 | -0.247 | 0.0685 | 0.3156 | 1,561.1826 | 0.225443 | -426.623352 | -426.611531 | -426.610587 | -426.660343 | 43.01 | COC(C)C(C)C(C)O | COC(C)C(C)C(C)O | true | CCC(C)C(C)C(C)C | 132.203 | 37.3158 | 1.0382 | 2 | 1 | |
111,503 | 2.46201 | 1.55448 | 1.086 | 2.5181 | 74.71 | -0.2152 | 0.0837 | 0.2989 | 1,143.8785 | 0.1716 | -440.251222 | -440.242655 | -440.241711 | -440.284472 | 32.729 | CN1CC2OC2C1CO | CN1CC2OC2C1CO | true | CCC1C(C)CC2CC21 | C1NCC2OC12 | 129.159 | 32.1648 | -0.9399 | 3 | 1 |
112,404 | 2.17679 | 1.49037 | 0.93258 | 0.6309 | 66.91 | -0.2644 | -0.0496 | 0.2148 | 1,200.1359 | 0.123401 | -475.052156 | -475.043625 | -475.042681 | -475.086472 | 30.784 | OCC1OC(=N)CC1=O | N=C1CC(=O)C(CO)O1 | false | CCC1CC(C)CC1C | N=C1CC(=O)CO1 | 129.115 | 29.3095 | -0.68603 | 4 | 2 |
55,411 | 2.39327 | 1.59682 | 1.12966 | 1.4873 | 69.35 | -0.2407 | -0.0468 | 0.1939 | 1,098.8328 | 0.134203 | -459.003501 | -458.994827 | -458.993883 | -459.037305 | 31.377 | CC(=O)C1OCCC1=O | CC(=O)C1OCCC1=O | true | CC(C)C1CCCC1C | O=C1CCOC1 | 128.127 | 30.045 | -0.0666 | 3 | 0 |
73,144 | 2.47066 | 1.54904 | 1.33953 | 0.1738 | 89.09 | -0.2513 | 0.0888 | 0.3401 | 1,118.9923 | 0.20601 | -351.123426 | -351.114735 | -351.113791 | -351.15673 | 34.852 | CC12CCC1CC21CC1 | CC12CCC1CC21CC1 | true | CC12CCC1CC21CC1 | C1CC2C1CC21CC1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
75,881 | 2.4038 | 1.54271 | 1.19653 | 3.6407 | 74.63 | -0.2521 | 0.0248 | 0.2769 | 1,112.4028 | 0.170909 | -440.339733 | -440.330538 | -440.329594 | -440.372988 | 35.42 | CC1(C)CNC(=O)C1O | CC1(C)CNC(=O)C1O | true | CC1CCC(C)(C)C1C | O=C1CCCN1 | 129.159 | 32.7975 | -0.4967 | 2 | 2 |
102,909 | 2.69423 | 0.90008 | 0.77105 | 2.1875 | 77.82 | -0.2588 | 0.0079 | 0.2667 | 1,493.4723 | 0.131301 | -421.72594 | -421.715686 | -421.714742 | -421.762314 | 36.179 | OCC(OCC#C)C#C | C#CCOC(C#C)CO | false | CCCCC(CC)CC | 124.139 | 34.4918 | -0.3697 | 2 | 1 | |
40,647 | 3.19655 | 1.2519 | 1.21969 | 1.8881 | 79.51 | -0.2167 | 0.0806 | 0.2973 | 1,139.8161 | 0.172605 | -403.094629 | -403.086747 | -403.085802 | -403.127477 | 30.401 | C1CN1C1C2CCOC12 | C1CC2C(O1)C2N1CC1 | false | C1CC2C(C1)C2C1CC1 | C1CC2C(O1)C2N1CC1 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
74,927 | 2.58069 | 1.88838 | 1.3373 | 1.7592 | 83.38 | -0.2058 | 0.0134 | 0.2192 | 1,028.5599 | 0.171691 | -365.986945 | -365.978991 | -365.978047 | -366.018801 | 31.972 | CC1=CC2CC3N2C13C | CC1=CC2CC3N2C13C | true | CC1CC2CC3C2C13C | C1=CC2C3CC1N23 | 121.183 | 36.194 | 1.1615 | 1 | 0 |
15,430 | 4.83126 | 0.85878 | 0.81189 | 2.0683 | 72.15 | -0.2613 | 0.0798 | 0.341 | 1,477.0401 | 0.1755 | -386.120306 | -386.110838 | -386.109894 | -386.15542 | 33.453 | CCCC1OC1CO | CCCC1OC1CO | true | CCCC1CC1CC | C1CO1 | 116.16 | 30.6548 | 0.5462 | 2 | 1 |
129,271 | 4.29065 | 1.14984 | 0.96981 | 1.6165 | 66.56 | -0.2552 | -0.0228 | 0.2324 | 1,160.7503 | 0.101869 | -469.96174 | -469.954471 | -469.953527 | -469.994097 | 26.782 | N=C1ON=C(O1)C1CN1 | N=c1onc(C2CN2)o1 | false | CC1CCC(C2CC2)C1 | N=c1onc(C2CN2)o1 | 127.103 | 25.3674 | -0.60863 | 5 | 2 |
46,903 | 3.50391 | 1.41936 | 1.09023 | 2.8137 | 65.92 | -0.2628 | 0.0224 | 0.2852 | 1,058.6595 | 0.125392 | -474.992262 | -474.984826 | -474.983882 | -475.024687 | 28.112 | N=C1OCC2OC2CO1 | N=C1OCC2OC2CO1 | true | CC1CCC2CC2CC1 | N=C1OCC2OC2CO1 | 129.115 | 28.2917 | -0.26463 | 4 | 1 |
123,706 | 4.11434 | 1.62437 | 1.26897 | 0.7115 | 70.65 | -0.2068 | 0.0195 | 0.2263 | 940.8081 | 0.116238 | -416.793993 | -416.787735 | -416.786791 | -416.824385 | 25.676 | C1C2OC3=CNN=C3C12 | c1[nH]nc2c1OC1CC21 | false | C1CC2CC3CC3C2C1 | c1[nH]nc2c1OC1CC21 | 122.127 | 30.3617 | 0.658 | 2 | 1 |
109,849 | 2.15134 | 1.44752 | 1.04694 | 1.7747 | 69.7 | -0.2386 | 0.0241 | 0.2627 | 1,178.6546 | 0.146391 | -476.20688 | -476.197425 | -476.196481 | -476.241503 | 33.802 | COC1C(O)C1NC=O | COC1C(O)C1NC=O | true | CCCC1C(C)C1CC | C1CC1 | 131.131 | 29.7915 | -1.5095 | 3 | 2 |
36,528 | 3.78683 | 0.92754 | 0.78858 | 3.2305 | 79.34 | -0.2589 | 0.0317 | 0.2906 | 1,427.4447 | 0.173071 | -403.179622 | -403.171168 | -403.170223 | -403.213065 | 32.037 | N#CCC1CCOCC1 | N#CCC1CCOCC1 | true | CCCC1CCCCC1 | C1CCOCC1 | 125.171 | 33.773 | 1.32668 | 2 | 0 |
9,248 | 5.02713 | 0.77308 | 0.71664 | 3.9045 | 80.82 | -0.2617 | -0.0566 | 0.2051 | 1,589.0334 | 0.150999 | -347.793323 | -347.783443 | -347.782499 | -347.829891 | 33.224 | CCC(C)C#CC=O | CCC(C)C#CC=O | true | CCCCC(C)CC | 110.156 | 33.295 | 1.2348 | 1 | 0 | |
36,232 | 3.5066 | 0.97101 | 0.84564 | 4.0823 | 85.67 | -0.2517 | 0.0064 | 0.2581 | 1,402.4379 | 0.172991 | -366.056898 | -366.048345 | -366.047401 | -366.090644 | 32.338 | N#CCC1=CCCCC1 | N#CCC1=CCCCC1 | true | CCCC1CCCCC1 | C1=CCCCC1 | 121.183 | 36.781 | 2.40048 | 1 | 0 |
43,943 | 3.52272 | 1.5316 | 1.48291 | 3.2863 | 73.86 | -0.2386 | -0.0175 | 0.2212 | 927.0531 | 0.125669 | -400.650853 | -400.644394 | -400.64345 | -400.681429 | 27.138 | O=C1NC23CC(C=C2)C13 | O=C1NC23C=CC(C2)C13 | false | CC1CC23CCC(C2)C13 | O=C1NC23C=CC(C2)C13 | 121.139 | 31.6107 | 0.0609 | 1 | 1 |
67,264 | 2.62063 | 2.30411 | 1.74907 | 0.9754 | 73.33 | -0.2278 | 0.0648 | 0.2926 | 854.4933 | 0.149836 | -401.875255 | -401.868858 | -401.867914 | -401.905616 | 27.017 | CC12C3OC1C1C3CN21 | CC12C3OC1C1C3CN12 | false | CC12C3CC1C1C3CC12 | C1C2C3OC4C2N1C34 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
43,844 | 3.28077 | 1.3518 | 1.04724 | 3.9986 | 72.1 | -0.2574 | -0.0746 | 0.1829 | 1,121.898 | 0.124046 | -437.901868 | -437.894126 | -437.893182 | -437.935107 | 29.397 | N=C1OC2(CC2)CC1=O | N=C1OC2(CC2)CC1=O | true | CC1CC2(CC2)CC1C | N=C1OC2(CC2)CC1=O | 125.127 | 30.4007 | 0.48567 | 3 | 1 |
81,617 | 3.83489 | 0.95275 | 0.85665 | 3.1778 | 83.1 | -0.2565 | 0.0241 | 0.2806 | 1,413.7319 | 0.171118 | -403.094391 | -403.085745 | -403.084801 | -403.128545 | 32.426 | CC1C2CC1C2OC=N | CC1C2CC1C2OC=N | true | CCCC1C2CC1C2C | C1C2CC1C2 | 125.171 | 34.4177 | 1.26447 | 2 | 1 |
100,815 | 3.58235 | 0.8013 | 0.6893 | 4.8239 | 83.65 | -0.264 | 0.0362 | 0.3003 | 1,652.1346 | 0.191434 | -404.363873 | -404.352811 | -404.351867 | -404.400615 | 39.06 | COC(C)C(C)CC#N | COC(C)C(C)CC#N | true | CCCC(C)C(C)CC | 127.187 | 35.865 | 1.57108 | 2 | 0 | |
41,878 | 2.78812 | 1.45983 | 1.06363 | 0.2753 | 90.24 | -0.233 | 0.0289 | 0.2618 | 1,204.6206 | 0.209113 | -351.161327 | -351.153257 | -351.152313 | -351.193934 | 32.721 | C1CC2CC=CCCC12 | C1=CCC2CCC2CC1 | false | C1CCC2CCC2CC1 | C1=CCC2CCC2CC1 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
99,698 | 2.24089 | 0.95051 | 0.69686 | 2.7771 | 84.16 | -0.2389 | 0.0531 | 0.292 | 1,647.7999 | 0.179742 | -424.203953 | -424.192781 | -424.191837 | -424.241417 | 39.492 | CC#CC(CO)C(C)O | CC#CC(CO)C(C)O | true | CCCC(CC)C(C)C | 128.171 | 35.7066 | -0.001 | 2 | 2 | |
40,262 | 2.86804 | 1.45626 | 1.12972 | 2.223 | 80.07 | -0.2364 | 0.0218 | 0.2582 | 1,125.2935 | 0.172989 | -403.14139 | -403.133324 | -403.13238 | -403.17415 | 31.407 | C1CC11CCOC=NC1 | C1=NCC2(CCO1)CC2 | false | C1CCCC2(CC1)CC2 | C1=NCC2(CCO1)CC2 | 125.171 | 35.595 | 1.2152 | 2 | 0 |
110,675 | 2.85883 | 1.35815 | 1.26057 | 1.8333 | 80.34 | -0.2443 | 0.0704 | 0.3146 | 1,111.457 | 0.185253 | -387.064257 | -387.056431 | -387.055487 | -387.096629 | 31.452 | OCC1C2C3CCC1C23 | OCC1C2CCC3C1C23 | false | CCC1C2CCC3C1C23 | C1CC2C3CC1C23 | 124.183 | 33.7698 | 0.8807 | 1 | 1 |
55,709 | 3.12933 | 1.07206 | 0.87092 | 5.1599 | 73.45 | -0.261 | -0.0445 | 0.2165 | 1,316.39 | 0.134273 | -418.012362 | -418.003031 | -418.002087 | -418.047426 | 33.058 | CC(=O)CC1(CN1)C#N | CC(=O)CC1(C#N)CN1 | false | CCC1(CC(C)C)CC1 | C1CN1 | 124.143 | 31.6447 | -0.16892 | 3 | 1 |
113,740 | 2.75828 | 1.03721 | 0.85828 | 4.8442 | 80.48 | -0.2562 | 0.0384 | 0.2946 | 1,398.414 | 0.169129 | -403.139665 | -403.129638 | -403.128694 | -403.175145 | 35.809 | COC1CC1C(C)C#N | COC1CC1C(C)C#N | true | CCC(C)C1CC1CC | C1CC1 | 125.171 | 33.681 | 1.18098 | 2 | 0 |
44,387 | 3.43771 | 1.52559 | 1.36293 | 2.9331 | 78.44 | -0.2345 | -0.0193 | 0.2152 | 993.3126 | 0.161889 | -385.884969 | -385.878262 | -385.877318 | -385.915976 | 28.169 | O=C1CC2C3CC(C3)C12 | O=C1CC2C3CC(C3)C12 | true | CC1CC2C3CC(C3)C12 | O=C1CC2C3CC(C3)C12 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
64,863 | 3.84614 | 0.94144 | 0.86051 | 3.7044 | 73.88 | -0.2551 | -0.0445 | 0.2106 | 1,333.1106 | 0.134717 | -418.007205 | -417.998199 | -417.997255 | -418.041489 | 32.495 | CC1(CC(N1)C#N)C=O | CC1(C=O)CC(C#N)N1 | false | CCC1CC(C)(CC)C1 | C1CNC1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
76,038 | 2.43151 | 1.25858 | 1.13166 | 2.5202 | 77.72 | -0.25 | -0.0377 | 0.2123 | 1,165.4063 | 0.131583 | -421.792676 | -421.782882 | -421.781937 | -421.827112 | 35.478 | CC1C(C#C)C1(O)C=O | C#CC1C(C)C1(O)C=O | false | CCC1C(C)C1(C)CC | C1CC1 | 124.139 | 32.5008 | -0.1845 | 2 | 1 |
5,446 | 3.77342 | 1.98331 | 1.30132 | 5.7351 | 60.12 | -0.23 | -0.0153 | 0.2147 | 835.9509 | 0.073974 | -393.625264 | -393.618652 | -393.617708 | -393.656084 | 24.064 | NC1=C(N=CO1)C#N | N#Cc1ncoc1N | false | CCC1CCCC1C | c1cocn1 | 109.088 | 25.6304 | 0.12848 | 4 | 1 |
56,692 | 2.50331 | 1.31421 | 1.15505 | 5.1092 | 71.46 | -0.2879 | 0.0219 | 0.3098 | 1,141.2315 | 0.146428 | -439.081632 | -439.072486 | -439.071542 | -439.115365 | 34.223 | OC(C#N)C1(O)CCC1 | N#CC(O)C1(O)CCC1 | false | CCC(C)C1(C)CCC1 | C1CCC1 | 127.143 | 30.4206 | -0.21412 | 3 | 2 |
30,165 | 3.83113 | 1.33879 | 1.1165 | 1.4411 | 78.3 | -0.1795 | 0.025 | 0.2045 | 1,110.3187 | 0.150415 | -401.96743 | -401.959983 | -401.959038 | -401.999386 | 29.433 | CC1CC2=C(N1)C=CO2 | CC1Cc2occc2N1 | false | CC1CC2CCCC2C1 | c1cc2c(o1)CCN2 | 123.155 | 35.4967 | 1.6361 | 2 | 1 |
120,960 | 3.40545 | 0.90148 | 0.88406 | 1.812 | 84.93 | -0.2544 | 0.0895 | 0.3439 | 1,482.7849 | 0.206678 | -388.295971 | -388.286918 | -388.285974 | -388.330142 | 34.622 | CCCC1CC2OC2C1 | CCCC1CC2OC2C1 | true | CCCC1CC2CC2C1 | C1CC2OC2C1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
79,232 | 2.12911 | 1.68639 | 1.57865 | 1.5819 | 78.37 | -0.2276 | 0.0607 | 0.2883 | 1,026.8828 | 0.170078 | -403.089234 | -403.080526 | -403.079582 | -403.121815 | 34.06 | CC12C3C(O)C1(C)CN23 | CC12CN3C(C1O)C32C | false | CC1C2C3CC1(C)C32C | C1C2CN3C1C23 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
118,976 | 2.41263 | 1.01152 | 0.94754 | 0.9388 | 74.68 | -0.2501 | 0.0728 | 0.3229 | 1,379.4748 | 0.180328 | -461.340462 | -461.3302 | -461.329256 | -461.375626 | 38.018 | OCCC1(O)CCC1O | OCCC1(O)CCC1O | true | CCCC1(C)CCC1C | C1CCC1 | 132.159 | 31.8934 | -0.7454 | 3 | 3 |
6,826 | 3.0091 | 1.5979 | 1.38613 | 1.2335 | 68.42 | -0.2523 | -0.0342 | 0.2181 | 979.1119 | 0.15103 | -384.938094 | -384.929328 | -384.928384 | -384.972108 | 31.394 | CC1(C)OCC1C=O | CC1(C)OCC1C=O | true | CCC1CCC1(C)C | C1COC1 | 114.144 | 29.585 | 0.6103 | 2 | 0 |
19,147 | 2.95269 | 2.03134 | 1.38888 | 3.7986 | 58.17 | -0.2629 | -0.0437 | 0.2192 | 872.3291 | 0.104818 | -419.628801 | -419.621307 | -419.620363 | -419.661092 | 26.448 | O=CC1(CO1)C1CO1 | O=CC1(C2CO2)CO1 | false | CCC1(C2CC2)CC1 | C1OC1C1CO1 | 114.1 | 24.487 | -0.6469 | 3 | 0 |
110,896 | 3.03107 | 1.45618 | 1.1812 | 3.5894 | 67.58 | -0.2428 | -0.0328 | 0.21 | 1,052.9773 | 0.136876 | -458.94474 | -458.937198 | -458.936254 | -458.976861 | 29.176 | OCC1C2CC(O2)C1=O | O=C1C2CC(O2)C1CO | false | CCC1C2CC(C2)C1C | O=C1CC2CC1O2 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
24,953 | 5.27642 | 1.33192 | 1.06499 | 3.0342 | 65.89 | -0.1889 | 0.0132 | 0.2021 | 1,018.2881 | 0.091985 | -452.797605 | -452.790833 | -452.789889 | -452.828739 | 26.082 | O=C1NC2=C(N1)C=CO2 | O=c1[nH]c2ccoc2[nH]1 | false | CC1CC2CCCC2C1 | O=c1[nH]c2ccoc2[nH]1 | 124.099 | 31.1854 | 0.4492 | 2 | 2 |
125,301 | 3.08298 | 1.66367 | 1.09514 | 3.6246 | 78.31 | -0.2204 | -0.0308 | 0.1896 | 1,060.4917 | 0.125792 | -400.756165 | -400.748965 | -400.748021 | -400.787738 | 27.738 | CC1=CCC2=C1ON=C2 | CC1=CCc2cnoc21 | false | CC1CCC2CCCC12 | C1=Cc2oncc2C1 | 121.139 | 33.858 | 1.634 | 2 | 0 |
16,856 | 3.93084 | 1.94089 | 1.45157 | 3.2252 | 69.25 | -0.249 | 0.032 | 0.281 | 871.2564 | 0.144614 | -363.867645 | -363.860919 | -363.859975 | -363.898625 | 26.521 | N=C1CCC2CC2O1 | N=C1CCC2CC2O1 | true | CC1CCC2CC2C1 | N=C1CCC2CC2O1 | 111.144 | 29.9407 | 1.16257 | 2 | 1 |
30,834 | 2.46759 | 1.29376 | 0.89597 | 1.5553 | 72.02 | -0.1783 | 0.0553 | 0.2337 | 1,282.1446 | 0.136122 | -455.196953 | -455.187803 | -455.186859 | -455.231092 | 33.619 | CCC1=C(O)N=C(O)N1 | CCc1[nH]c(O)nc1O | false | CCC1CC(C)CC1C | c1c[nH]cn1 | 128.131 | 31.2953 | 0.3833 | 3 | 3 |
69,010 | 2.77011 | 1.33944 | 1.13839 | 2.6589 | 82.08 | -0.2434 | -0.0194 | 0.224 | 1,123.4612 | 0.133467 | -384.658568 | -384.649737 | -384.648793 | -384.691991 | 33.22 | CC12CC1(CC2=O)C#C | C#CC12CC(=O)C1(C)C2 | false | CCC12CC(C)C1(C)C2 | O=C1CC2CC12 | 120.151 | 33.614 | 0.9888 | 1 | 0 |
74,592 | 2.66678 | 2.17308 | 1.46701 | 2.4987 | 66.04 | -0.2243 | -0.0181 | 0.2062 | 862.23 | 0.102628 | -432.854102 | -432.847328 | -432.846383 | -432.885056 | 26.878 | NC1=NC2C3C2C(=O)N13 | NC1=NC2C3C(=O)N1C23 | false | CC1CC2C3C(C)C1C23 | O=C1C2C3N=CN1C32 | 123.115 | 29.5344 | -1.4761 | 3 | 1 |
12,839 | 2.91878 | 2.58342 | 1.84595 | 1.8146 | 67.1 | -0.241 | 0.0228 | 0.2638 | 785.2546 | 0.143513 | -363.876322 | -363.869404 | -363.86846 | -363.907358 | 26.77 | CC12CCC1N=CO2 | CC12CCC1N=CO2 | true | CC12CCCC1CC2 | C1=NC2CCC2O1 | 111.144 | 31.004 | 0.966 | 2 | 0 |
13,323 | 6.22519 | 1.14588 | 0.99944 | 3.8264 | 62.99 | -0.2514 | -0.0226 | 0.2287 | 1,118.9433 | 0.118567 | -399.825597 | -399.817796 | -399.816852 | -399.859527 | 26.251 | O=CCC1=NCCO1 | O=CCC1=NCCO1 | true | CCCC1CCCC1 | C1=NCCO1 | 113.116 | 28.935 | 0.0041 | 3 | 0 |
50,857 | 5.6161 | 0.69076 | 0.65447 | 1.195 | 75.84 | -0.2735 | -0.0213 | 0.2523 | 1,714.1452 | 0.146146 | -439.10609 | -439.096707 | -439.095763 | -439.142131 | 32.724 | N=COC(=O)CC1CC1 | N=COC(=O)CC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 127.143 | 32.2167 | 0.93677 | 3 | 1 |
45,202 | 3.60693 | 1.54114 | 1.31591 | 2.6852 | 72.25 | -0.2242 | 0.0051 | 0.2294 | 967.6133 | 0.139517 | -417.944187 | -417.937679 | -417.936735 | -417.974882 | 26.953 | O=C1NC2CN3CC12C3 | O=C1NC2CN3CC12C3 | true | CC1CC2CC3CC12C3 | O=C1NC2CN3CC12C3 | 124.143 | 30.8037 | -1.1996 | 2 | 1 |
48,685 | 3.73136 | 1.22076 | 1.09168 | 2.0807 | 63.11 | -0.2769 | -0.057 | 0.2199 | 1,071.2418 | 0.101433 | -473.842214 | -473.834855 | -473.833911 | -473.874462 | 26.906 | O=CC12COC(=O)C1N2 | O=CC12COC(=O)C1N2 | true | CCC12CCC(C)C1C2 | O=C1OCC2NC12 | 127.099 | 26.6777 | -1.5473 | 4 | 1 |
30,229 | 3.55714 | 1.32375 | 1.03571 | 4.403 | 75.77 | -0.1858 | 0.0411 | 0.2269 | 1,144.9462 | 0.137585 | -418.032838 | -418.02473 | -418.023786 | -418.06611 | 30.109 | CC1CN2C1=CNC2=O | CC1Cn2c1c[nH]c2=O | false | CC1CC2C(C)CCC12 | O=c1[nH]cc2n1CC2 | 124.143 | 33.4677 | 0.2935 | 2 | 1 |
102,946 | 2.66325 | 0.91601 | 0.73792 | 4.7231 | 71.5 | -0.2657 | 0.0018 | 0.2674 | 1,504.5896 | 0.13447 | -455.166917 | -455.156924 | -455.15598 | -455.203515 | 33.666 | COC(CNC=O)C#N | COC(C#N)CNC=O | false | CCCCC(CC)CC | 128.131 | 30.4767 | -0.72902 | 3 | 1 | |
112,412 | 1.93651 | 1.5724 | 0.96479 | 3.9856 | 71.02 | -0.2695 | 0.0076 | 0.2771 | 1,233.7559 | 0.15947 | -460.212305 | -460.203471 | -460.202527 | -460.246014 | 33.045 | CC1CC(=O)OC1CO | CC1CC(=O)OC1CO | true | CCC1CC(C)CC1C | O=C1CCCO1 | 130.143 | 30.7468 | -0.0697 | 3 | 1 |
125,426 | 4.28911 | 1.11499 | 0.89128 | 4.6783 | 70.34 | -0.2409 | -0.04 | 0.201 | 1,250.9796 | 0.112961 | -450.143536 | -450.135063 | -450.134119 | -450.177466 | 30.346 | CC1=NC(=NO1)C(N)=N | Cc1nc(C(=N)N)no1 | false | CC1CCC(C(C)C)C1 | c1ncon1 | 126.119 | 30.0511 | -0.33791 | 4 | 2 |
85,005 | 2.15234 | 1.65715 | 1.00588 | 3.527 | 85.82 | -0.2333 | -0.015 | 0.2183 | 1,226.2454 | 0.169862 | -403.20158 | -403.191933 | -403.190989 | -403.235919 | 35.329 | CC1OC(=N)C(C)=C1C | CC1=C(C)C(C)OC1=N | false | CC1CC(C)C(C)C1C | N=C1C=CCO1 | 125.171 | 36.6477 | 1.71877 | 2 | 1 |
123,053 | 6.28294 | 0.50231 | 0.48269 | 0.9472 | 91.26 | -0.2495 | 0.0884 | 0.3379 | 2,357.5736 | 0.22831 | -389.474585 | -389.463946 | -389.463002 | -389.511635 | 37.969 | COCCCC1CCC1 | COCCCC1CCC1 | true | CCCCCC1CCC1 | C1CCC1 | 128.215 | 38.451 | 2.2131 | 1 | 0 |
75,556 | 2.08869 | 1.66917 | 1.1128 | 4.6383 | 78.66 | -0.2586 | -0.0007 | 0.2579 | 1,134.6556 | 0.148353 | -401.972529 | -401.964043 | -401.963099 | -402.005768 | 31.491 | CC1=CCOCC1C#N | CC1=CCOCC1C#N | true | CCC1CCCCC1C | C1=CCOCC1 | 123.155 | 33.679 | 1.10268 | 2 | 0 |
119,182 | 3.44158 | 0.91269 | 0.79236 | 2.3886 | 71.15 | -0.2571 | 0.0749 | 0.3321 | 1,447.7014 | 0.157092 | -460.103891 | -460.094368 | -460.093424 | -460.139322 | 33.944 | OCCC1(CO1)C1CO1 | OCCC1(C2CO2)CO1 | false | CCCC1(C2CC2)CC1 | C1OC1C1CO1 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
22,305 | 3.20646 | 1.09638 | 0.86378 | 0.5998 | 84.92 | -0.2392 | 0.014 | 0.2533 | 1,360.2656 | 0.171074 | -403.133853 | -403.124996 | -403.124052 | -403.167391 | 34.119 | CC1CC(CC=C1)=NO | CC1C=CCC(=NO)C1 | false | CCC1CCCC(C)C1 | N=C1CC=CCC1 | 125.171 | 36.7595 | 1.8027 | 2 | 1 |
84,249 | 3.27517 | 1.59727 | 1.37176 | 0.6702 | 88.09 | -0.2137 | 0.0035 | 0.2172 | 1,029.7646 | 0.184581 | -349.90914 | -349.901852 | -349.900907 | -349.940292 | 30.751 | CC1C=C2CC3CC1C23 | CC1C=C2CC3CC1C23 | true | CC1CC2CC3CC1C23 | C1=C2CC3CC(C1)C23 | 120.195 | 36.951 | 2.2185 | 0 | 0 |
99,790 | 2.42202 | 0.96216 | 0.84556 | 4.4509 | 82.46 | -0.242 | 0.0078 | 0.2498 | 1,473.0557 | 0.146283 | -398.100554 | -398.089706 | -398.088762 | -398.137846 | 37.644 | CC#CC(N)(CN)C#N | CC#CC(N)(C#N)CN | false | CCCC(C)(CC)CC | 123.159 | 35.0358 | -0.81052 | 3 | 2 | |
108,366 | 2.16088 | 1.58988 | 1.20211 | 2.9031 | 78.4 | -0.2397 | 0.062 | 0.3017 | 1,139.6899 | 0.181348 | -424.190274 | -424.180823 | -424.179879 | -424.224006 | 36.459 | CC1(O)C2CCC12CO | CC1(O)C2CCC21CO | false | CCC12CCC1C2(C)C | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
122,380 | 4.1439 | 0.75212 | 0.73658 | 0.7469 | 87.07 | -0.2463 | 0.0861 | 0.3325 | 1,693.8149 | 0.205579 | -388.252082 | -388.242527 | -388.241583 | -388.28762 | 35.287 | CCOCC1C2CCC12 | CCOCC1C2CCC21 | false | CCCCC1C2CCC12 | C1CC2CC12 | 126.199 | 36.197 | 1.6789 | 1 | 0 |
28,711 | 6.64518 | 0.84294 | 0.7544 | 4.6624 | 71.34 | -0.2203 | -0.0124 | 0.2078 | 1,435.6516 | 0.112619 | -454.010356 | -454.00189 | -454.000946 | -454.044415 | 29.572 | CC1=CN=C(N1)OC=O | Cc1cnc(OC=O)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.115 | 30.0167 | 0.25332 | 3 | 1 |
81,311 | 2.3743 | 1.7279 | 1.63313 | 2.9168 | 69.02 | -0.2448 | 0.0131 | 0.2578 | 933.5896 | 0.138833 | -455.123069 | -455.115766 | -455.114822 | -455.154706 | 28.932 | OC1C2COC(=N)C1N2 | N=C1OCC2NC1C2O | false | CC1CCC2CC1C2C | N=C1OCC2CC1N2 | 128.131 | 30.3972 | -1.30483 | 4 | 3 |
48,204 | 2.64844 | 1.22626 | 1.00119 | 4.6756 | 73.33 | -0.2529 | -0.0486 | 0.2043 | 1,214.0112 | 0.134917 | -417.992441 | -417.983502 | -417.982558 | -418.027097 | 31.171 | O=CC(C#N)N1CCC1 | N#CC(C=O)N1CCC1 | false | CCC(CC)C1CCC1 | C1CNC1 | 124.143 | 31.655 | -0.21682 | 3 | 0 |
72,789 | 2.49998 | 1.61396 | 1.23438 | 0.2851 | 92.05 | -0.2244 | 0.0323 | 0.2567 | 1,137.5365 | 0.207911 | -351.166641 | -351.158322 | -351.157378 | -351.198819 | 34.17 | CC12CCC1=CCCC2 | CC12CCCC=C1CC2 | false | CC12CCCCC1CC2 | C1=C2CCC2CCC1 | 122.211 | 39.275 | 2.8968 | 0 | 0 |
129,309 | 3.80106 | 1.23891 | 0.93436 | 2.0438 | 70.96 | -0.2885 | -0.1343 | 0.1541 | 1,115.221 | 0.065071 | -447.683876 | -447.67661 | -447.675666 | -447.716084 | 26.017 | N=C1ON=NC(=C1)C#N | N#Cc1cc(=N)onn1 | false | CCC1CCCC(C)C1 | N=c1ccnno1 | 122.087 | 24.8677 | -0.57925 | 5 | 1 |
88,889 | 3.72007 | 0.72908 | 0.67355 | 3.9595 | 79.8 | -0.2578 | -0.0265 | 0.2314 | 1,678.1434 | 0.145277 | -439.095293 | -439.085811 | -439.084867 | -439.130658 | 33.293 | CC1CC1N=COC=O | CC1CC1N=COC=O | true | CCCCCC1CC1C | C1CC1 | 127.143 | 33.21 | 0.5961 | 3 | 0 |
37,511 | 3.2875 | 2.21261 | 1.92317 | 0.6626 | 72.46 | -0.2227 | 0.0879 | 0.3106 | 793.0362 | 0.153223 | -401.917865 | -401.912601 | -401.911657 | -401.947136 | 24.07 | C1C2C3C4CC(C2O4)N13 | C1C2OC3C4CN(C13)C24 | false | C1C2CC3C1C1CC3C21 | C1C2OC3C4CN(C13)C24 | 123.155 | 31.05 | -0.1599 | 2 | 0 |
37,894 | 2.95953 | 2.10437 | 1.67023 | 2.2245 | 77.11 | -0.2235 | 0.0726 | 0.2961 | 871.932 | 0.162819 | -385.823448 | -385.81736 | -385.816416 | -385.853459 | 26.862 | C1CC23OC4C2CC1C34 | C1CC23OC4C2CC1C43 | false | C1CC23CC4C2CC1C43 | C1CC23OC4C2CC1C43 | 122.167 | 31.925 | 1.1837 | 1 | 0 |
24,777 | 4.21869 | 1.3748 | 1.05074 | 8.2238 | 76.01 | -0.225 | -0.026 | 0.199 | 1,073.0405 | 0.11539 | -416.842963 | -416.83604 | -416.835096 | -416.874652 | 26.17 | O=C1C=C2CCN2C=N1 | O=c1cc2n(cn1)CC2 | false | CC1CCC2CCC2C1 | O=c1cc2n(cn1)CC2 | 122.127 | 32.201 | -0.2006 | 3 | 0 |
5,110 | 3.45181 | 2.06769 | 1.31439 | 2.5525 | 67.1 | -0.1925 | 0.0531 | 0.2456 | 908.799 | 0.131175 | -379.971533 | -379.963403 | -379.962459 | -380.004027 | 29.167 | CN1C(C)=CN=C1O | Cc1cnc(O)n1C | false | CC1CCC(C)C1C | c1c[nH]cn1 | 112.132 | 29.6098 | 0.43412 | 3 | 1 |
58,022 | 1.82097 | 1.6619 | 0.90264 | 6.3774 | 74.06 | -0.2513 | 0.0239 | 0.2752 | 1,260.3929 | 0.145784 | -439.086209 | -439.07659 | -439.075646 | -439.120848 | 35.609 | CC([NH3+])C(C#C)C([O-])=O | C#CC(C(=O)[O-])C(C)[NH3+] | false | CCC(C(C)C)C(C)C | 127.143 | 29.6801 | -2.3839 | 2 | 1 | |
66,584 | 2.98756 | 1.87071 | 1.58611 | 1.715 | 77.08 | -0.2331 | 0.0959 | 0.3291 | 921.7762 | 0.161408 | -385.849224 | -385.842397 | -385.841453 | -385.880052 | 28.427 | CC12C3C1C1C3OCC21 | CC12C3COC4C3C1C42 | false | CC12C3CCC4C3C1C42 | C1OC2C3C1C1C2C31 | 122.167 | 31.807 | 0.8971 | 1 | 0 |
126,249 | 1.92282 | 1.68987 | 0.96005 | 2.2079 | 78.64 | -0.2601 | -0.0416 | 0.2185 | 1,199.5263 | 0.126235 | -396.974241 | -396.965805 | -396.964861 | -397.009308 | 30.011 | CCC1=C(NN=C1)C#N | CCc1cn[nH]c1C#N | false | CCC1CCCC1CC | c1cn[nH]c1 | 121.143 | 32.6807 | 0.84378 | 2 | 1 |
9,407 | 5.36838 | 0.7686 | 0.72851 | 4.6006 | 70.37 | -0.2409 | 0.0321 | 0.2729 | 1,544.622 | 0.163992 | -402.216428 | -402.206547 | -402.205602 | -402.252363 | 33.347 | CN(CCCO)C=O | CN(C=O)CCCO | false | CCCCC(C)CC | 117.148 | 30.3968 | -0.543 | 2 | 1 | |
114,756 | 2.29441 | 1.53383 | 1.15077 | 1.7847 | 70.1 | -0.25 | 0.0576 | 0.3076 | 1,112.8321 | 0.159409 | -460.140331 | -460.131697 | -460.130753 | -460.173527 | 32.83 | OCC1CC2OC2C1O | OCC1CC2OC2C1O | true | CCC1CC2CC2C1C | C1CC2OC2C1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
21,452 | 5.88971 | 1.5924 | 1.25349 | 4.4329 | 62.61 | -0.2288 | -0.0109 | 0.218 | 890.9443 | 0.099751 | -390.99644 | -390.989999 | -390.989055 | -391.027202 | 23.724 | N=CNC1=NC=NN1 | N=CNc1ncn[nH]1 | false | CCCC1CCCC1 | c1nc[nH]n1 | 111.108 | 28.7891 | -0.17633 | 3 | 3 |
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