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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3,470 | 4.83913 | 2.43126 | 2.3727 | 1.4944 | 62.86 | -0.2436 | 0.0733 | 0.3169 | 659.6308 | 0.150865 | -309.703111 | -309.697057 | -309.696113 | -309.732553 | 24.476 | OC1C2CC1CC2 | OC1C2CCC1C2 | false | CC1C2CCC1C2 | C1CC2CC1C2 | 98.145 | 26.8378 | 0.7772 | 1 | 1 |
85,696 | 2.16278 | 1.53729 | 1.16201 | 4.8226 | 72.71 | -0.2683 | -0.0019 | 0.2664 | 1,113.2956 | 0.135282 | -417.970441 | -417.961862 | -417.960918 | -418.004112 | 31.436 | CC1OC(C#N)C11CN1 | CC1OC(C#N)C12CN2 | false | CCC1CC(C)C12CC2 | C1NC12COC2 | 124.143 | 30.6817 | -0.36072 | 3 | 1 |
42,442 | 4.53293 | 0.79577 | 0.74952 | 2.956 | 77 | -0.247 | 0.0266 | 0.2736 | 1,527.4982 | 0.134664 | -417.974574 | -417.965155 | -417.964211 | -418.010592 | 33.206 | O=C(NCC#C)N1CC1 | C#CCNC(=O)N1CC1 | false | CCCCC(C)C1CC1 | C1CN1 | 124.143 | 33.8047 | -0.3552 | 1 | 1 |
27,939 | 2.60873 | 1.32169 | 0.88201 | 5.5955 | 74.48 | -0.2027 | -0.0224 | 0.1803 | 1,234.8552 | 0.112487 | -453.985324 | -453.976646 | -453.975702 | -454.018681 | 31.773 | NC1=CC(C=O)=C(N)O1 | Nc1cc(C=O)c(N)o1 | false | CCC1CC(C)CC1C | c1ccoc1 | 126.115 | 32.9203 | 0.2565 | 4 | 2 |
62,778 | 2.94219 | 1.29302 | 1.11335 | 4.8052 | 79.86 | -0.235 | 0.0154 | 0.2504 | 1,160.2036 | 0.158985 | -382.037661 | -382.028868 | -382.027923 | -382.070726 | 33.662 | CC1(C)C2NC(C#N)C12 | CC1(C)C2NC(C#N)C21 | false | CCC1CC2C1C2(C)C | C1NC2CC12 | 122.171 | 33.5957 | 0.50638 | 2 | 1 |
95,204 | 2.26011 | 1.76069 | 1.33873 | 2.7934 | 77.01 | -0.2537 | 0.0739 | 0.3276 | 1,061.5376 | 0.18427 | -424.231562 | -424.223284 | -424.222339 | -424.263898 | 33.097 | CC1C2OC2CCC1O | CC1C(O)CCC2OC21 | false | CC1CCC2CC2C1C | C1CCC2OC2C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
86,415 | 2.12805 | 1.88979 | 1.42815 | 2.4839 | 76.49 | -0.241 | 0.0711 | 0.3121 | 1,029.6185 | 0.184673 | -424.22214 | -424.214176 | -424.213232 | -424.254216 | 32.404 | CC1CC(O)C2CC1O2 | CC1CC(O)C2CC1O2 | true | CC1CC(C)C2CC1C2 | C1CC2CC(C1)O2 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
124,248 | 2.75283 | 1.51565 | 0.98437 | 2.0608 | 74.55 | -0.2148 | -0.0216 | 0.1932 | 1,141.8615 | 0.125557 | -434.121138 | -434.112676 | -434.111732 | -434.15429 | 31.347 | CC(=O)C1=C(N)NN=C1 | CC(=O)c1cn[nH]c1N | false | CC(C)C1CCCC1C | c1cn[nH]c1 | 125.131 | 33.0046 | 0.1945 | 3 | 2 |
7,250 | 4.77787 | 1.18442 | 0.96627 | 3.8563 | 72.6 | -0.2405 | 0.0282 | 0.2687 | 1,190.2129 | 0.139083 | -363.85188 | -363.842181 | -363.841237 | -363.887301 | 33.123 | CN(C)C(=O)CC#C | C#CCC(=O)N(C)C | false | CCCC(C)C(C)C | 111.144 | 32.144 | 0.0979 | 1 | 0 | |
18,139 | 3.3983 | 1.94971 | 1.547 | 4.3023 | 64.75 | -0.2618 | -0.003 | 0.2588 | 840.4784 | 0.118691 | -362.625468 | -362.618246 | -362.617301 | -362.656923 | 26.75 | CC1C2OC(C#N)C12 | CC1C2OC(C#N)C12 | true | CCC1CC2C(C)C12 | C1OC2CC12 | 109.128 | 26.928 | 0.54328 | 2 | 0 |
112,410 | 2.40464 | 1.18533 | 0.89856 | 3.9365 | 78.26 | -0.2326 | -0.0104 | 0.2222 | 1,338.959 | 0.181798 | -424.259092 | -424.249622 | -424.248678 | -424.293531 | 35.492 | CC1CC(=O)CC1CO | CC1CC(=O)CC1CO | true | CCC1CC(C)CC1C | O=C1CCCC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
53,380 | 4.49204 | 0.72094 | 0.66741 | 1.6045 | 88.68 | -0.2408 | 0.0571 | 0.2979 | 1,763.0786 | 0.181545 | -387.082329 | -387.07214 | -387.071196 | -387.120195 | 35.693 | CC#CC1COC(C)C1 | CC#CC1COC(C)C1 | true | CCCC1CCC(C)C1 | C1CCOC1 | 124.183 | 36.971 | 1.4347 | 1 | 0 |
77,041 | 3.01648 | 1.01242 | 0.84654 | 2.4626 | 81.73 | -0.2404 | -0.0201 | 0.2203 | 1,383.9525 | 0.156415 | -385.869519 | -385.85993 | -385.858986 | -385.904438 | 35.186 | CC1C(CC#C)CC1=O | C#CCC1CC(=O)C1C | false | CCCC1CC(C)C1C | O=C1CCC1 | 122.167 | 35.728 | 1.2348 | 1 | 0 |
22,524 | 2.79391 | 1.04242 | 0.97006 | 1.1235 | 82.99 | -0.2282 | 0.0071 | 0.2353 | 1,356.7295 | 0.180623 | -420.348534 | -420.33841 | -420.337466 | -420.383416 | 37.54 | CCC1(C)NCC1=NO | CCC1(C)NCC1=NO | true | CCC1CCC1(C)CC | N=C1CNC1 | 128.175 | 35.9202 | 0.5885 | 3 | 2 |
54,822 | 3.20824 | 1.78464 | 1.57727 | 3.0405 | 62.83 | -0.2578 | -0.007 | 0.2508 | 861.3459 | 0.11652 | -453.961576 | -453.955403 | -453.954459 | -453.992192 | 24.674 | [O-]C(=O)C1C2C[NH+]=CN12 | O=C([O-])C1C2C[NH+]=CN21 | false | CC(C)C1C2CCCC21 | C1=[NH+]CC2CN12 | 126.115 | 26.3157 | -4.0884 | 3 | 1 |
45,815 | 2.62914 | 1.90981 | 1.26555 | 2.7647 | 72.82 | -0.2417 | -0.0225 | 0.2192 | 970.8712 | 0.12771 | -434.061855 | -434.054761 | -434.053817 | -434.093721 | 27.178 | N=C1NC=NC2COC12 | N=C1NC=NC2COC12 | true | CC1CCCC2CCC12 | N=C1NC=NC2COC12 | 125.131 | 32.8824 | -0.63743 | 3 | 2 |
24,183 | 4.10303 | 1.7457 | 1.22465 | 4.2324 | 78.79 | -0.2106 | -0.0564 | 0.1542 | 927.3887 | 0.105774 | -395.797619 | -395.791789 | -395.790845 | -395.827692 | 23.636 | C1=NC=C2N=CC=CN12 | c1cnc2cncn2c1 | false | C1CCC2CCCC2C1 | c1cnc2cncn2c1 | 119.127 | 32.987 | 0.7293 | 3 | 0 |
101,190 | 3.06389 | 1.02506 | 0.93167 | 1.9457 | 78.19 | -0.2331 | 0.0737 | 0.3067 | 1,349.42 | 0.181436 | -424.171946 | -424.162512 | -424.161568 | -424.206789 | 34.884 | CC(CO)C1C2COC12 | CC(CO)C1C2COC21 | false | CCC(C)C1C2CCC21 | C1OC2CC12 | 128.171 | 32.9698 | 0.2596 | 2 | 1 |
46,732 | 2.92661 | 1.78714 | 1.4151 | 4.0949 | 72.09 | -0.2357 | 0.0319 | 0.2676 | 939.1618 | 0.139119 | -417.971309 | -417.964474 | -417.96353 | -418.002695 | 27.203 | N=C1OCC2C3NC3C12 | N=C1OCC2C3NC3C12 | true | CC1CCC2C3CC3C12 | N=C1OCC2C3NC3C12 | 124.143 | 31.3704 | -0.41973 | 3 | 2 |
116,541 | 1.75546 | 1.38073 | 0.82502 | 0.9217 | 85.65 | -0.2162 | -0.0519 | 0.1643 | 1,454.2099 | 0.179882 | -420.426203 | -420.415172 | -420.414227 | -420.463219 | 38.69 | CCN=C(NC)C(C)=O | CCN=C(NC)C(C)=O | true | CCCC(CC)C(C)C | 128.175 | 37.7167 | 0.2132 | 2 | 1 | |
109,878 | 2.32483 | 1.49682 | 1.09559 | 1.5167 | 78.94 | -0.2411 | 0.0735 | 0.3146 | 1,197.227 | 0.181073 | -424.190483 | -424.180881 | -424.179937 | -424.224673 | 35.918 | COC1C(O)C2CC12C | COC1C(O)C2CC21C | false | CCC1C(C)C2CC12C | C1CC2CC12 | 128.171 | 33.0178 | 0.4021 | 2 | 1 |
1,158 | 3.3874 | 2.29011 | 1.87065 | 1.0521 | 61.3 | -0.2672 | 0.0117 | 0.2789 | 737.3929 | 0.097446 | -307.238995 | -307.230949 | -307.230004 | -307.270448 | 29.569 | CC(O)(C#C)C#C | C#CC(C)(O)C#C | false | CCC(C)(C)CC | 94.113 | 28.2898 | 0.0038 | 1 | 1 | |
79,616 | 2.40967 | 1.87754 | 1.48815 | 2.5745 | 68.23 | -0.2326 | -0.0511 | 0.1815 | 931.9225 | 0.124051 | -437.834024 | -437.826535 | -437.82559 | -437.866068 | 28.504 | CN1C2C3OC3C(=O)C12 | CN1C2C(=O)C3OC3C21 | false | CC1C2CC2C2C(C)C12 | O=C1C2NC2C2OC12 | 125.127 | 29.007 | -0.9809 | 3 | 0 |
25,846 | 3.9611 | 1.29801 | 0.97764 | 3.6815 | 71.56 | -0.2475 | -0.0693 | 0.1782 | 1,114.7585 | 0.103718 | -432.951692 | -432.944348 | -432.943404 | -432.983823 | 27.28 | NC(=O)C1=CN=CC=N1 | NC(=O)c1cnccn1 | false | CC(C)C1CCCCC1 | c1cnccn1 | 123.115 | 30.5499 | -0.4245 | 3 | 1 |
130,183 | 3.4479 | 1.63834 | 1.11332 | 2.2248 | 74.36 | -0.185 | 0.0207 | 0.2056 | 1,016.3608 | 0.116778 | -413.013465 | -413.005933 | -413.004989 | -413.045142 | 28.91 | NC1=NNC2=C1NC=C2 | Nc1n[nH]c2cc[nH]c12 | false | CC1CCC2CCCC12 | c1cc2[nH]ncc2[nH]1 | 122.131 | 34.8568 | 0.4732 | 2 | 3 |
31,699 | 5.18025 | 0.82219 | 0.75701 | 2.335 | 84.41 | -0.1826 | 0.0497 | 0.2323 | 1,571.5668 | 0.17082 | -403.179275 | -403.169654 | -403.16871 | -403.214409 | 35.105 | CCC1=CC(OC)=CN1 | CCc1cc(OC)c[nH]1 | false | CCC1CCC(CC)C1 | c1cc[nH]c1 | 125.171 | 36.7227 | 1.5857 | 1 | 1 |
513 | 28.31357 | 1.31903 | 1.27032 | 1.9151 | 59.6 | -0.2442 | -0.024 | 0.2202 | 858.0993 | 0.070848 | -267.963366 | -267.956622 | -267.955678 | -267.993506 | 22.78 | OCC#CC#C | C#CC#CCO | false | CCCCCC | 80.086 | 23.6948 | -0.3847 | 1 | 1 | |
72,066 | 2.55167 | 1.69795 | 1.33709 | 3.9247 | 78.23 | -0.2425 | -0.0347 | 0.2078 | 1,017.4407 | 0.147139 | -401.897819 | -401.889803 | -401.888858 | -401.930274 | 30.476 | CC12CC3CN1C23C=O | CC12CC3CN1C32C=O | false | CCC12C3CC1C2(C)C3 | C1C2CN3C1C23 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
55,998 | 3.33065 | 1.13011 | 0.87742 | 7.7867 | 70.84 | -0.2428 | 0.0093 | 0.2521 | 1,261.6863 | 0.136773 | -455.181833 | -455.173519 | -455.172575 | -455.215234 | 30.776 | [O-]C(=O)CC1CNC1=[NH2+] | [NH2+]=C1NCC1CC(=O)[O-] | false | CC(C)CC1CCC1C | [NH2+]=C1CCN1 | 128.131 | 28.0491 | -3.4966 | 2 | 2 |
37,995 | 3.58541 | 1.62469 | 1.28301 | 1.1778 | 84.84 | -0.2053 | -0.0137 | 0.1917 | 991.3691 | 0.151418 | -364.800827 | -364.794302 | -364.793357 | -364.831484 | 27.428 | C1C=CC2=CC3NC3C12 | C1=CC2=CC3NC3C2C1 | false | C1CC2CC3CC3C2C1 | C1=CC2=CC3NC3C2C1 | 119.167 | 36.0417 | 0.8429 | 1 | 1 |
36,270 | 4.71041 | 1.02669 | 0.96042 | 3.0465 | 78.61 | -0.2121 | 0.0521 | 0.2642 | 1,238.2692 | 0.134532 | -380.707974 | -380.70004 | -380.699096 | -380.740923 | 31.016 | C#CCN1C2C3NC3C12 | C#CCN1C2C3NC3C21 | false | CCCC1C2C3CC3C12 | N1C2C1C1NC21 | 120.155 | 33.8267 | -0.9736 | 2 | 1 |
21,077 | 3.8273 | 1.95502 | 1.30477 | 1.7857 | 74.06 | -0.2303 | -0.0187 | 0.2116 | 886.0384 | 0.107775 | -341.577478 | -341.570001 | -341.569057 | -341.609949 | 26.826 | CN1N=CC=C1C#C | C#Cc1ccnn1C | false | CCC1CCCC1C | c1cn[nH]c1 | 106.128 | 31.143 | 0.4014 | 2 | 0 |
132,979 | 3.32714 | 1.45372 | 1.01819 | 7.9801 | 63.11 | -0.26 | -0.046 | 0.214 | 1,059.1929 | 0.089655 | -494.084573 | -494.077001 | -494.076057 | -494.117487 | 26.665 | CN1C=NC(=O)N=C1F | Cn1cnc(=O)nc1F | false | CC1CCC(C)C(C)C1 | O=c1nc[nH]cn1 | 129.094 | 27.231 | -0.6856 | 4 | 0 |
68,405 | 2.1181 | 1.82085 | 1.52819 | 1.5416 | 84.5 | -0.2325 | 0.0792 | 0.3116 | 1,056.1613 | 0.205285 | -388.286153 | -388.277184 | -388.27624 | -388.318736 | 36.443 | CC12CC(C1)OC2(C)C | CC12CC(C1)OC2(C)C | true | CC1(C)CC2CC1(C)C2 | C1OC2CC1C2 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
83,561 | 3.18548 | 1.36457 | 1.18283 | 3.5706 | 68.61 | -0.2675 | 0.0212 | 0.2887 | 1,043.0688 | 0.126084 | -437.870424 | -437.863205 | -437.862261 | -437.902028 | 28.356 | OC1C2COC1C2C#N | N#CC1C2COC1C2O | false | CCC1C2CCC1C2C | C1OC2CC1C2 | 125.127 | 28.3398 | -0.48432 | 3 | 1 |
124,581 | 4.02927 | 0.97112 | 0.91203 | 0.6704 | 81.25 | -0.2554 | 0.0007 | 0.256 | 1,370.8299 | 0.172224 | -399.34723 | -399.338213 | -399.337268 | -399.382137 | 32.699 | CC(C)CN1N=CC=N1 | CC(C)Cn1nccn1 | false | CC(C)CC1CCCC1 | c1cn[nH]n1 | 125.175 | 34.86 | 0.9341 | 3 | 0 |
80,665 | 2.59064 | 1.74335 | 1.28813 | 2.88 | 74.31 | -0.2484 | -0.0279 | 0.2205 | 1,016.8193 | 0.161103 | -423.044831 | -423.037383 | -423.036438 | -423.076649 | 30.224 | OC1C2CC(C2)CC1=O | O=C1CC2CC(C2)C1O | false | CC1CC2CC(C2)C1C | O=C1CC2CC(C1)C2 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
126,713 | 5.30648 | 0.88782 | 0.81054 | 5.4589 | 79.9 | -0.2575 | -0.0177 | 0.2398 | 1,395.1201 | 0.126318 | -396.97573 | -396.967523 | -396.966579 | -397.009417 | 29.457 | CCN1C=C(C=N1)C#N | CCn1cc(C#N)cn1 | false | CCC1CCC(CC)C1 | c1cn[nH]c1 | 121.143 | 32.616 | 0.77468 | 3 | 0 |
96,471 | 2.22833 | 1.86517 | 1.30265 | 3.2999 | 70.37 | -0.2525 | 0.0713 | 0.3238 | 1,018.8235 | 0.160791 | -460.133975 | -460.126204 | -460.12526 | -460.165997 | 30.867 | OC1COCCC2OC12 | OC1COCCC2OC12 | true | CC1CCCCC2CC12 | C1CC2OC2CCO1 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
75,202 | 2.52722 | 1.6337 | 1.21163 | 2.2122 | 76.88 | -0.2235 | 0.0214 | 0.2448 | 1,080.5743 | 0.157571 | -423.022174 | -423.013233 | -423.012289 | -423.054949 | 34.934 | CC1=CCC2(O)CC12O | CC1=CCC2(O)CC12O | true | CC1CCC2(C)CC12C | C1=CC2CC2C1 | 126.155 | 32.8906 | 0.2023 | 2 | 2 |
25,799 | 3.89791 | 1.11851 | 0.87857 | 3.5661 | 75.84 | -0.2507 | -0.0568 | 0.1939 | 1,281.353 | 0.123068 | -437.954692 | -437.945889 | -437.944945 | -437.988984 | 30.664 | CC(=O)C1=CN=C(C)O1 | CC(=O)c1cnc(C)o1 | false | CC1CCC(C(C)C)C1 | c1cocn1 | 125.127 | 31.2445 | 1.18562 | 3 | 0 |
91,800 | 2.24434 | 1.74242 | 1.27006 | 3.2996 | 81.26 | -0.2414 | 0.0671 | 0.3084 | 1,101.9584 | 0.195406 | -404.351908 | -404.343133 | -404.342189 | -404.384549 | 35.211 | CC1C(O)CC2NC12C | CC1C(O)CC2NC21C | false | CC1CC2CC2(C)C1C | C1CC2NC2C1 | 127.187 | 35.1165 | 0.1176 | 2 | 2 |
103,001 | 1.97799 | 1.41072 | 1.16948 | 5.8885 | 77.61 | -0.217 | 0.0313 | 0.2482 | 1,182.2616 | 0.15947 | -415.354107 | -415.343963 | -415.343019 | -415.388811 | 36.985 | CNC1(C#N)C(N)C1N | CNC1(C#N)C(N)C1N | true | CCC1(CC)C(C)C1C | C1CC1 | 126.163 | 33.3545 | -1.86362 | 4 | 3 |
31,045 | 2.31236 | 1.32803 | 0.8538 | 0.8381 | 81.11 | -0.1521 | 0.0654 | 0.2175 | 1,346.8435 | 0.158567 | -419.232373 | -419.222271 | -419.221327 | -419.267483 | 36.462 | CNC1=C(C)NC(O)=C1 | CNc1cc(O)[nH]c1C | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 126.159 | 36.7412 | 1.07042 | 2 | 3 |
48,828 | 2.67976 | 1.6048 | 1.13302 | 3.1402 | 70.24 | -0.2461 | -0.0463 | 0.1998 | 1,051.9413 | 0.124738 | -437.903499 | -437.895773 | -437.894829 | -437.935869 | 28.916 | O=CC12NC1CCC2=O | O=CC12NC1CCC2=O | true | CCC12CC1CCC2C | O=C1CCC2NC12 | 125.127 | 29.9597 | -0.7412 | 3 | 1 |
32,792 | 3.15689 | 0.98376 | 0.78902 | 2.5033 | 78.6 | -0.1941 | 0.0456 | 0.2396 | 1,469.441 | 0.159654 | -419.251135 | -419.24176 | -419.240816 | -419.286074 | 34.079 | CCCC1=C(O)NC=N1 | CCCc1nc[nH]c1O | false | CCCC1CCCC1C | c1c[nH]cn1 | 126.159 | 34.2475 | 1.0678 | 2 | 2 |
112,146 | 2.67283 | 1.20803 | 0.98425 | 4.3938 | 68.94 | -0.2293 | -0.0864 | 0.1429 | 1,210.4157 | 0.134669 | -458.993814 | -458.985112 | -458.984168 | -459.027805 | 31.803 | OCC1CC(=O)C(=O)C1 | O=C1CC(CO)CC1=O | false | CCC1CC(C)C(C)C1 | O=C1CCCC1=O | 128.127 | 29.8238 | -0.4731 | 3 | 1 |
33,392 | 2.33973 | 1.39498 | 1.04882 | 1.9327 | 79.18 | -0.2467 | 0.0305 | 0.2772 | 1,182.5646 | 0.133191 | -384.591302 | -384.582103 | -384.581159 | -384.625737 | 33.498 | C#CC(C#C)C1CCO1 | C#CC(C#C)C1CCO1 | true | CCC(CC)C1CCC1 | C1COC1 | 120.151 | 35.513 | 0.6579 | 1 | 0 |
105,252 | 1.83155 | 1.44995 | 1.03027 | 1.2541 | 85.62 | -0.2456 | 0.0819 | 0.3275 | 1,310.518 | 0.204447 | -388.260526 | -388.250461 | -388.249517 | -388.295869 | 38.108 | CCC1(CC1O)C1CC1 | CCC1(C2CC2)CC1O | false | CCC1(C2CC2)CC1C | C1CC1C1CC1 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
56,573 | 3.51542 | 1.01831 | 0.90896 | 2.1465 | 80.94 | -0.2408 | 0.0405 | 0.2813 | 1,335.0483 | 0.169405 | -403.085628 | -403.075791 | -403.074847 | -403.120154 | 36.775 | CC(C#C)C(O)C1CN1 | C#CC(C)C(O)C1CN1 | false | CCC(C)C(C)C1CC1 | C1CN1 | 125.171 | 35.7945 | -0.4116 | 2 | 2 |
28,600 | 4.58869 | 0.97703 | 0.84608 | 0.8434 | 80.1 | -0.1749 | 0.056 | 0.2308 | 1,355.1791 | 0.148703 | -401.969399 | -401.960949 | -401.960005 | -402.002968 | 32.229 | OC1=CC=C(N1)C1CC1 | Oc1ccc(C2CC2)[nH]1 | false | CC1CCC(C2CC2)C1 | c1c[nH]c(C2CC2)c1 | 123.155 | 34.4325 | 1.5977 | 1 | 2 |
86,691 | 2.13822 | 1.51804 | 1.04203 | 2.9166 | 74.23 | -0.2494 | -0.0372 | 0.2122 | 1,166.3144 | 0.132381 | -421.780612 | -421.771257 | -421.770313 | -421.815713 | 33.31 | CC1OC(C=O)C1C#C | C#CC1C(C)OC1C=O | false | CCC1CC(C)C1CC | C1COC1 | 124.139 | 32.722 | 0.222 | 2 | 0 |
45,766 | 3.39387 | 1.14608 | 0.89139 | 7.2603 | 72.44 | -0.2522 | -0.0259 | 0.2263 | 1,224.175 | 0.114389 | -413.02485 | -413.01681 | -413.015866 | -413.05821 | 29.045 | N=C1NC=NC1CC#N | N#CCC1N=CNC1=N | false | CCCC1CCCC1C | N=C1CN=CN1 | 122.131 | 33.3724 | -0.12255 | 3 | 2 |
79,905 | 2.55197 | 1.51929 | 1.29689 | 3.3288 | 75.36 | -0.2395 | -0.0547 | 0.1848 | 1,048.449 | 0.13549 | -421.845115 | -421.836863 | -421.835918 | -421.877944 | 31.247 | CC1=CC2C(O)C2C1=O | CC1=CC2C(O)C2C1=O | true | CC1CC2C(C)C2C1C | O=C1C=CC2CC12 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
40,869 | 4.05517 | 1.4881 | 1.36431 | 0.8674 | 70.44 | -0.2214 | 0.0724 | 0.2938 | 964.8888 | 0.136423 | -421.729672 | -421.722869 | -421.721925 | -421.761044 | 27.158 | C1CC2(O1)C1C3OC2C13 | C1CC2(O1)C1OC3C1C32 | false | C1CC2(C1)C1CC3C1C32 | C1CC2(O1)C1OC3C1C32 | 124.139 | 28.941 | 0.1725 | 2 | 0 |
34,162 | 3.98075 | 1.59788 | 1.39682 | 1.4098 | 74.11 | -0.2297 | 0.0166 | 0.2463 | 913.9213 | 0.113643 | -379.524989 | -379.518585 | -379.517641 | -379.555582 | 26.515 | C#CC12NC3C4C1N4C23 | C#CC12NC3C4C1N4C32 | false | CCC12CC3C4C(C31)C42 | N1C2C3C1C1C2N31 | 118.139 | 31.6907 | -1.2212 | 2 | 1 |
81,462 | 3.06584 | 1.55938 | 1.43718 | 0.2066 | 73.61 | -0.2295 | 0.0711 | 0.3006 | 983.0714 | 0.161271 | -422.983264 | -422.976122 | -422.975178 | -423.014251 | 30.011 | OC1C2CC1C1CC1O2 | OC1C2CC1C1CC1O2 | true | CC1C2CC3CC3C1C2 | C1C2CC1C1CC1O2 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
83,879 | 2.22601 | 1.61252 | 1.24608 | 1.1494 | 81.96 | -0.2177 | 0.0856 | 0.3033 | 1,137.9213 | 0.195561 | -404.322672 | -404.313969 | -404.313025 | -404.355508 | 34.035 | CC1COCC2C1N2C | CC1COCC2C1N2C | true | CC1CCCC2C(C)C12 | C1CC2NC2CO1 | 127.187 | 35.322 | 0.3353 | 2 | 0 |
126,264 | 2.0151 | 1.69783 | 0.98109 | 1.7729 | 70.79 | -0.2092 | 0.0454 | 0.2546 | 1,182.9576 | 0.135859 | -455.172031 | -455.162735 | -455.161791 | -455.206382 | 33.763 | CCC1=C(O)NN=C1O | CCc1c(O)n[nH]c1O | false | CCC1C(C)CCC1C | c1cn[nH]c1 | 128.131 | 31.2953 | 0.3833 | 3 | 3 |
122,612 | 3.70676 | 0.72474 | 0.63526 | 2.2655 | 76.63 | -0.2621 | 0.0233 | 0.2854 | 1,731.257 | 0.170737 | -440.279339 | -440.26974 | -440.268795 | -440.314903 | 34.264 | OCCCC1COC1=N | N=C1OCC1CCCO | false | CCCCC1CCC1C | N=C1CCO1 | 129.159 | 33.4885 | 0.38257 | 3 | 2 |
76,395 | 2.78149 | 1.24619 | 1.15911 | 11.9633 | 65.99 | -0.1915 | 0.0085 | 0.2 | 1,120.0098 | 0.136001 | -492.248184 | -492.239639 | -492.238694 | -492.281401 | 32.113 | NC1C([NH3+])C1(O)C([O-])=O | NC1C([NH3+])C1(O)C(=O)[O-] | false | CC(C)C1(C)C(C)C1C | C1CC1 | 132.119 | 24.6083 | -4.5812 | 4 | 3 |
517 | 14.22676 | 1.26311 | 1.19433 | 0 | 65.82 | -0.239 | 0.0588 | 0.2979 | 1,025.2475 | 0.141612 | -234.484521 | -234.476522 | -234.475578 | -234.518462 | 26.786 | CCC#CCC | CCC#CCC | true | CCCCCC | 82.146 | 28.358 | 1.8098 | 0 | 0 | |
51,809 | 4.22368 | 1.03442 | 0.91932 | 4.9328 | 69.78 | -0.2734 | 0.0061 | 0.2795 | 1,258.0119 | 0.136357 | -458.977905 | -458.969991 | -458.969046 | -459.011321 | 28.874 | O=COC1OCC2CC12 | O=COC1OCC2CC21 | false | CCCC1CCC2CC12 | C1OCC2CC12 | 128.127 | 28.486 | 0.1518 | 3 | 0 |
59,303 | 2.39997 | 1.27631 | 0.98402 | 2.0806 | 78.86 | -0.251 | -0.0275 | 0.2235 | 1,282.4185 | 0.180127 | -424.23664 | -424.226667 | -424.225723 | -424.271448 | 36.999 | CC(C)C1CC(=O)C1O | CC(C)C1CC(=O)C1O | true | CC(C)C1CC(C)C1C | O=C1CCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
131,164 | 3.38901 | 1.4536 | 1.01727 | 3.8459 | 67.98 | -0.1992 | -0.0031 | 0.1961 | 1,069.6717 | 0.103393 | -466.19612 | -466.188871 | -466.187927 | -466.228206 | 27.415 | OC1=C(NC=N)N=NN1 | N=CNc1nn[nH]c1O | false | CCCC1CCCC1C | c1c[nH]nn1 | 127.107 | 30.4539 | -0.47073 | 4 | 4 |
4,782 | 5.51804 | 1.22946 | 1.08265 | 1.3046 | 76.44 | -0.1805 | 0.0563 | 0.2368 | 1,141.6766 | 0.154813 | -344.015697 | -344.007108 | -344.006164 | -344.049194 | 31.141 | CNC1=CC(C)=CN1 | CNc1cc(C)c[nH]1 | false | CCC1CCC(C)C1 | c1cc[nH]c1 | 110.16 | 35.0764 | 1.36482 | 1 | 2 |
12,706 | 2.65526 | 2.22489 | 1.54753 | 1.4123 | 63.08 | -0.2474 | 0.0647 | 0.3121 | 877.7793 | 0.154374 | -422.078917 | -422.071079 | -422.070135 | -422.111087 | 30.101 | CC1OCC(O)C1O | CC1OCC(O)C1O | true | CC1CCC(C)C1C | C1CCOC1 | 118.132 | 27.4276 | -0.8731 | 3 | 2 |
79,835 | 2.60637 | 1.65131 | 1.40734 | 1.654 | 81.65 | -0.2303 | 0.0898 | 0.3201 | 1,053.4758 | 0.183466 | -387.072267 | -387.063994 | -387.06305 | -387.104633 | 32.542 | CC1C2C3COC1C23C | CC1C2OCC3C1C32C | false | CC1C2CCC3C1C23C | C1OC2CC3C1C23 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
81,671 | 3.56138 | 1.3336 | 1.24923 | 3.7581 | 71.3 | -0.2272 | 0.0051 | 0.2323 | 1,061.3053 | 0.149112 | -439.089323 | -439.081858 | -439.080914 | -439.121066 | 29.556 | CC1C2CN1CC(=O)O2 | CC1C2CN1CC(=O)O2 | true | CC1CC2CC(C1)C2C | O=C1CN2CC(C2)O1 | 127.143 | 30.915 | -0.3841 | 3 | 0 |
66,974 | 2.65237 | 1.71901 | 1.29358 | 0.8546 | 70.01 | -0.2247 | 0.0342 | 0.2589 | 973.1338 | 0.110877 | -420.508526 | -420.501022 | -420.500078 | -420.540285 | 29.664 | OC12C3OC(C13)C2C#C | C#CC1C2OC3C2C13O | false | CCC1C2CC3C2C13C | C1C2OC3C1C23 | 122.123 | 29.4238 | -0.6223 | 2 | 1 |
73,807 | 2.77511 | 1.33449 | 0.92603 | 3.6843 | 87.21 | -0.199 | 0.0072 | 0.2062 | 1,275.7667 | 0.170613 | -403.202149 | -403.192638 | -403.191694 | -403.236689 | 34.375 | CC1=C(C)N(CC1)C=O | CC1=C(C)N(C=O)CC1 | false | CCC1CCC(C)C1C | C1=CNCC1 | 125.171 | 35.761 | 1.1424 | 1 | 0 |
78,819 | 3.00025 | 1.4774 | 1.20158 | 1.9054 | 80.96 | -0.2378 | 0.0277 | 0.2654 | 1,077.3803 | 0.147325 | -364.7088 | -364.701011 | -364.700067 | -364.740786 | 30.977 | CC1C2C3C1C(C#C)N23 | C#CC1C2C(C)C3C2N13 | false | CCC1C2C(C)C3C1C23 | C1C2CN3C1C23 | 119.167 | 34.69 | 0.3205 | 1 | 0 |
3,234 | 5.62921 | 2.71215 | 2.3632 | 3.2974 | 52.71 | -0.2477 | 0.046 | 0.2936 | 596.0315 | 0.099958 | -344.35722 | -344.351352 | -344.350408 | -344.386523 | 22.618 | CC12OC1C1OC21 | CC12OC1C1OC12 | false | CC12CC1C1CC12 | O1C2C1C1OC21 | 98.101 | 21.939 | -0.0751 | 2 | 0 |
90,633 | 3.70476 | 1.08176 | 1.01569 | 3.9257 | 77.63 | -0.2743 | 0.0144 | 0.2887 | 1,231.4543 | 0.146998 | -401.931087 | -401.922472 | -401.921528 | -401.964006 | 32.886 | CC1CC2C1C2(O)C#N | CC1CC2C1C2(O)C#N | true | CCC1(C)C2CC(C)C21 | C1CC2CC12 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
63,660 | 3.98641 | 0.80006 | 0.76884 | 2.2718 | 83.68 | -0.2305 | 0.0757 | 0.3062 | 1,581.7396 | 0.192343 | -404.29782 | -404.288011 | -404.287067 | -404.332753 | 37.06 | CC1(O)CC1CN1CC1 | CC1(O)CC1CN1CC1 | true | CC1(C)CC1CC1CC1 | C1CC1CN1CC1 | 127.187 | 35.1708 | 0.0729 | 2 | 1 |
119,621 | 4.11233 | 0.95995 | 0.87094 | 2.3245 | 79.32 | -0.2527 | 0.0825 | 0.3352 | 1,417.5327 | 0.182474 | -424.215826 | -424.206868 | -424.205924 | -424.249877 | 33.368 | COCC12CCCC1O2 | COCC12CCCC1O2 | true | CCCC12CCCC1C2 | C1CC2OC2C1 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
133,539 | 2.55809 | 1.39035 | 1.28559 | 1.3164 | 53.63 | -0.2335 | 0.0694 | 0.3029 | 1,009.6161 | 0.108673 | -585.422345 | -585.413909 | -585.412965 | -585.456035 | 30.867 | OC1(CNC1)C(F)(F)F | OC1(C(F)(F)F)CNC1 | false | CC(C)(C)C1(C)CCC1 | C1CNC1 | 141.092 | 23.8745 | -0.117 | 2 | 2 |
52,003 | 6.93038 | 0.62211 | 0.58963 | 5.3869 | 67.17 | -0.2611 | -0.0391 | 0.222 | 1,758.1772 | 0.110156 | -491.138041 | -491.12833 | -491.127386 | -491.174761 | 32.077 | O=CCNC(=O)NC=O | O=CCNC(=O)NC=O | true | CCCCC(C)CCC | 130.103 | 28.6624 | -1.3591 | 3 | 2 | |
106,115 | 3.03666 | 1.33012 | 1.14532 | 1.931 | 79.29 | -0.2108 | 0.0806 | 0.2915 | 1,153.577 | 0.171156 | -403.069543 | -403.061077 | -403.060133 | -403.102608 | 32.611 | CN1C2C3CC1C23CO | CN1C2CC3C1C32CO | false | CCC12C3CC1C2C3C | C1C2NC3C1C23 | 125.171 | 32.9648 | -0.3188 | 2 | 1 |
45,271 | 2.90066 | 1.69423 | 1.27872 | 2.8176 | 77.31 | -0.253 | 0.0213 | 0.2743 | 1,011.3871 | 0.149475 | -401.916563 | -401.909423 | -401.908479 | -401.94807 | 28.649 | N=C1OC2CC3CCC123 | N=C1OC2CC3CCC132 | false | CC1CC2CC3CCC132 | N=C1OC2CC3CCC132 | 123.155 | 32.3737 | 1.16257 | 2 | 1 |
17,760 | 3.07662 | 2.69738 | 1.86601 | 1.2363 | 63.81 | -0.2061 | 0.0614 | 0.2675 | 744.5988 | 0.117767 | -362.532633 | -362.52588 | -362.524936 | -362.563106 | 26.492 | CC12C3C4N3C1C24O | CC12C3C4N3C1C42O | false | CC12C3C4C3C1(C)C42 | C12C3C1N1C2C31 | 109.128 | 26.2598 | -0.814 | 2 | 1 |
8,248 | 5.82468 | 1.12126 | 0.99643 | 3.4194 | 67.86 | -0.2518 | 0.0317 | 0.2836 | 1,123.9462 | 0.1178 | -362.652891 | -362.644969 | -362.644024 | -362.685783 | 28.85 | O=C1CC(CC#C)N1 | C#CCC1CC(=O)N1 | false | CCCC1CC(C)C1 | O=C1CCN1 | 109.128 | 29.9977 | -0.1018 | 1 | 1 |
105,483 | 1.87593 | 1.48331 | 1.17947 | 2.6416 | 85.35 | -0.2355 | -0.0074 | 0.2281 | 1,241.5352 | 0.203842 | -388.309782 | -388.299463 | -388.298519 | -388.345312 | 37.929 | CCC1(CCC1)C(C)=O | CCC1(C(C)=O)CCC1 | false | CCC1(C(C)C)CCC1 | C1CCC1 | 126.199 | 37.256 | 2.1557 | 1 | 0 |
10,496 | 3.02164 | 1.29129 | 1.0166 | 2.4142 | 74.19 | -0.2337 | 0.0398 | 0.2735 | 1,197.6614 | 0.140963 | -363.806646 | -363.797465 | -363.796521 | -363.841831 | 31.87 | CC#CC1(CO)CN1 | CC#CC1(CO)CN1 | true | CCCC1(CC)CC1 | C1CN1 | 111.144 | 31.2695 | -0.656 | 2 | 2 |
132,843 | 3.16203 | 1.53166 | 1.03184 | 1.6851 | 65.11 | -0.2661 | -0.0998 | 0.1664 | 1,026.1921 | 0.077951 | -476.819906 | -476.812991 | -476.812047 | -476.85175 | 24.85 | FC1=CN=CN=C1C=O | O=Cc1ncncc1F | false | CCC1CCCCC1C | c1cncnc1 | 126.09 | 27.3775 | 0.4282 | 3 | 0 |
35,400 | 4.56447 | 1.14508 | 1.08605 | 3.0712 | 75.8 | -0.2437 | 0.0244 | 0.2681 | 1,117.7614 | 0.137889 | -380.809081 | -380.801993 | -380.801049 | -380.840632 | 28.132 | N#CC1CC2C1C1CN21 | N#CC1CC2C1C1CN21 | true | CCC1CC2C3CC3C12 | C1CC2C1C1CN21 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
18,402 | 3.33107 | 2.18005 | 1.48687 | 1.9903 | 67.37 | -0.2416 | 0.0845 | 0.3261 | 863.8448 | 0.156191 | -384.922883 | -384.916135 | -384.915191 | -384.953552 | 26.933 | C1C2CCOCOC12 | C1CC2CC2OCO1 | false | C1CCC2CC2CC1 | C1CC2CC2OCO1 | 114.144 | 28.416 | 0.7693 | 2 | 0 |
26,653 | 2.18673 | 1.58518 | 0.93964 | 0.6734 | 84.36 | -0.1946 | 0.0336 | 0.2283 | 1,280.5539 | 0.169205 | -403.198986 | -403.188603 | -403.187659 | -403.234222 | 37.017 | CC1=C(C)C(C)=C(N)O1 | Cc1oc(N)c(C)c1C | false | CC1CC(C)C(C)C1C | c1ccoc1 | 125.171 | 37.3314 | 1.78706 | 2 | 1 |
73,017 | 2.77674 | 1.48282 | 1.17567 | 2.3079 | 75.63 | -0.2246 | 0.0597 | 0.2842 | 1,100.1439 | 0.158574 | -422.95779 | -422.949445 | -422.948501 | -422.990733 | 31.964 | OC12COC1C21CCC1 | OC12COC1C21CCC1 | true | CC12CCC1C21CCC1 | C1CC2(C1)C1COC12 | 126.155 | 30.9738 | 0.3002 | 2 | 1 |
90,356 | 3.0306 | 1.43189 | 1.15527 | 2.5514 | 78.45 | -0.234 | 0.0218 | 0.2559 | 1,099.2924 | 0.160555 | -423.003553 | -422.9957 | -422.994756 | -423.035735 | 30.977 | OC1CC2=CCOCC12 | OC1CC2=CCOCC21 | false | CC1CC2CCCCC12 | C1=C2CCC2COC1 | 126.155 | 33.0158 | 0.3238 | 2 | 1 |
95,665 | 3.02484 | 1.24449 | 0.95412 | 3.1907 | 80.75 | -0.2412 | -0.0532 | 0.1879 | 1,246.7137 | 0.159451 | -423.051073 | -423.042545 | -423.041601 | -423.084663 | 32.171 | CC1OCCC(=O)C=C1 | CC1C=CC(=O)CCO1 | false | CC1CCCC(C)CC1 | O=C1C=CCOCC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
18,322 | 3.59711 | 2.25769 | 1.60853 | 2.1439 | 61.6 | -0.2628 | 0.015 | 0.2778 | 787.3659 | 0.121203 | -399.795241 | -399.788863 | -399.787919 | -399.826127 | 23.946 | N=C1OCC2OCC12 | N=C1OCC2OCC12 | true | CC1CCC2CCC12 | N=C1OCC2OCC12 | 113.116 | 26.9087 | 0.00887 | 3 | 1 |
78,466 | 3.52328 | 1.46468 | 1.43199 | 2.0991 | 70.06 | -0.2382 | 0.0052 | 0.2434 | 956.4791 | 0.137642 | -421.780374 | -421.77371 | -421.772766 | -421.811004 | 28.077 | OC1C2C1C1OC2C=C1 | OC1C2C3C=CC(O3)C12 | false | CC1C2C3CCC(C3)C12 | C1=CC2OC1C1CC21 | 124.139 | 30.7878 | -0.0695 | 2 | 1 |
40,127 | 2.83253 | 1.64694 | 1.28783 | 2.1207 | 80.5 | -0.228 | 0.0141 | 0.2421 | 1,029.7681 | 0.162344 | -382.02843 | -382.021127 | -382.020183 | -382.05993 | 29.944 | C1NC11CC=CC2NC12 | C1=CC2NC2C2(C1)CN2 | false | C1CC2CC2C2(C1)CC2 | C1=CC2NC2C2(C1)CN2 | 122.171 | 35.2024 | -0.3713 | 2 | 2 |
56,194 | 4.244 | 0.72027 | 0.66045 | 3.4455 | 84.66 | -0.2396 | 0.0379 | 0.2775 | 1,767.6584 | 0.193854 | -404.378692 | -404.368475 | -404.367531 | -404.416639 | 36.108 | CC(=O)NCC1CCC1 | CC(=O)NCC1CCC1 | true | CC(C)CCC1CCC1 | C1CCC1 | 127.187 | 36.0247 | 0.9226 | 1 | 1 |
79,946 | 2.16389 | 1.85992 | 1.5024 | 3.9588 | 67.57 | -0.2486 | -0.0623 | 0.1862 | 937.0308 | 0.111739 | -457.762262 | -457.754435 | -457.753491 | -457.794247 | 30.172 | OC1C2C=CC(=O)C12O | O=C1C=CC2C(O)C12O | false | CC1CCC2C(C)C12C | O=C1C=CC2CC12 | 126.111 | 28.5936 | -1.1529 | 3 | 2 |
6,254 | 4.29726 | 1.37535 | 1.06898 | 5.1033 | 58.89 | -0.2637 | -0.0701 | 0.1937 | 1,022.7738 | 0.095481 | -431.968009 | -431.95996 | -431.959016 | -432.001168 | 28.217 | NC(=O)NC(=N)C=O | N=C(C=O)NC(N)=O | false | CCC(C)CC(C)C | 115.092 | 26.5098 | -1.16913 | 3 | 3 | |
18,423 | 3.65293 | 1.9123 | 1.58018 | 3.9197 | 60.28 | -0.2674 | -0.0147 | 0.2527 | 797.169 | 0.082591 | -381.292742 | -381.286138 | -381.285194 | -381.323662 | 24.706 | O=C1OC2C(C#C)C12 | C#CC1C2OC(=O)C12 | false | CCC1C2CC(C)C12 | O=C1OC2CC12 | 108.096 | 25.693 | -0.209 | 2 | 0 |
91,405 | 3.01343 | 1.6531 | 1.47719 | 1.5321 | 74.73 | -0.2529 | -0.0075 | 0.2453 | 976.6001 | 0.161534 | -423.032099 | -423.024916 | -423.023972 | -423.06325 | 29.653 | CC1OC2CC(O1)C=C2 | CC1OC2C=CC(C2)O1 | false | CC1CC2CCC(C1)C2 | C1=CC2CC1OCO2 | 126.155 | 32.965 | 1.0763 | 2 | 0 |
9,411 | 6.59471 | 0.73605 | 0.69268 | 2.9785 | 66.02 | -0.2674 | -0.0382 | 0.2292 | 1,566.3752 | 0.151015 | -422.078619 | -422.069064 | -422.06812 | -422.113786 | 32.921 | OCCCC(O)C=O | O=CC(O)CCCO | false | CCCCC(C)CC | 118.132 | 28.3906 | -0.6813 | 3 | 2 |
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