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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
120,281 | 3.2462 | 0.98801 | 0.88215 | 3.4136 | 74.31 | -0.2394 | 0.0692 | 0.3086 | 1,362.7376 | 0.171294 | -440.228085 | -440.219078 | -440.218134 | -440.262239 | 33.972 | OCCC1C2NC2C1O | OCCC1C(O)C2NC12 | false | CCCC1C(C)C2CC12 | C1CC2NC12 | 129.159 | 31.9113 | -1.3001 | 3 | 3 |
32,709 | 4.25227 | 1.04266 | 0.89833 | 0.6807 | 81.98 | -0.2291 | -0.0536 | 0.1755 | 1,306.5736 | 0.136937 | -418.039418 | -418.03115 | -418.030206 | -418.073984 | 29.957 | CCN=C1OC=NC=C1 | CCN=c1ccnco1 | false | CCCC1CCCCC1 | N=c1ccnco1 | 124.143 | 32.607 | 0.5952 | 3 | 0 |
27,237 | 2.19895 | 1.9365 | 1.05423 | 5.0729 | 73.37 | -0.1748 | 0.044 | 0.2189 | 1,086.734 | 0.126607 | -434.079531 | -434.071466 | -434.070522 | -434.112349 | 29.942 | NC1=C2CCN2C(=O)N1 | Nc1[nH]c(=O)n2c1CC2 | false | CC1CC(C)C2CCC12 | O=c1[nH]cc2n1CC2 | 125.131 | 33.1691 | -0.6853 | 3 | 2 |
55,221 | 3.89651 | 0.98168 | 0.86812 | 4.8799 | 72.79 | -0.2417 | -0.026 | 0.2157 | 1,335.8772 | 0.147566 | -439.155207 | -439.146195 | -439.145251 | -439.190337 | 32.223 | CC(=O)C1CNC(=O)C1 | CC(=O)C1CNC(=O)C1 | true | CC1CCC(C(C)C)C1 | O=C1CCCN1 | 127.143 | 31.7977 | -0.2885 | 2 | 1 |
54,938 | 4.68214 | 0.87857 | 0.80219 | 3.5259 | 69.32 | -0.2342 | -0.0213 | 0.2129 | 1,386.734 | 0.135212 | -455.161359 | -455.152037 | -455.151093 | -455.19681 | 32.477 | NC(=O)C1CC(N1)C=O | NC(=O)C1CC(C=O)N1 | false | CCC1CC(C(C)C)C1 | C1CNC1 | 128.131 | 30.5871 | -1.5989 | 3 | 2 |
43,021 | 2.82654 | 1.81535 | 1.37129 | 1.4368 | 72.2 | -0.2417 | -0.0197 | 0.222 | 943.6834 | 0.137738 | -421.774537 | -421.767961 | -421.767017 | -421.805311 | 27.194 | O=C1C2CC3(C2)OCC13 | O=C1C2CC3(C2)OCC13 | true | CC1C2CC3(CCC13)C2 | O=C1C2CC3(C2)OCC13 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
130,921 | 3.53815 | 1.44034 | 1.16412 | 6.2438 | 68.94 | -0.2599 | -0.0542 | 0.2057 | 1,012.2702 | 0.101748 | -432.82429 | -432.817126 | -432.816182 | -432.856803 | 25.582 | O=CC1CC2=CN=NN12 | O=CC1Cc2cnnn21 | false | CCC1CC2CCCC12 | c1nnn2c1CC2 | 123.115 | 28.827 | -0.4258 | 4 | 0 |
60,461 | 4.77771 | 0.58417 | 0.54505 | 1.2321 | 84.03 | -0.2492 | 0.0869 | 0.3361 | 2,087.2541 | 0.202773 | -425.403483 | -425.392618 | -425.391674 | -425.441481 | 38.223 | CC(C)OCCC1CO1 | CC(C)OCCC1CO1 | true | CC(C)CCCC1CC1 | C1CO1 | 130.187 | 35.445 | 1.2003 | 2 | 0 |
47,448 | 3.10497 | 1.25908 | 0.9407 | 2.7252 | 67.96 | -0.2685 | 0.0054 | 0.2739 | 1,203.9516 | 0.136685 | -458.98387 | -458.975916 | -458.974972 | -459.017363 | 28.961 | O=C1OCCC1C1CO1 | O=C1OCCC1C1CO1 | true | CC1CCCC1C1CC1 | O=C1OCCC1C1CO1 | 128.127 | 28.806 | -0.0517 | 3 | 0 |
130,152 | 3.12402 | 1.18786 | 0.90126 | 1.9046 | 73.05 | -0.188 | 0.0231 | 0.2111 | 1,258.2363 | 0.13757 | -451.330657 | -451.321101 | -451.320157 | -451.365699 | 34.29 | NC1=NNC(CO)=C1N | Nc1n[nH]c(CO)c1N | false | CCC1CCC(C)C1C | c1cn[nH]c1 | 128.135 | 33.3353 | -0.9336 | 4 | 4 |
105,717 | 2.31591 | 1.48438 | 1.19948 | 4.3425 | 77.79 | -0.2638 | -0.0123 | 0.2515 | 1,125.0179 | 0.146854 | -401.967281 | -401.958398 | -401.957454 | -402.00106 | 32.534 | CCC1(OCC=C1)C#N | CCC1(C#N)C=CCO1 | false | CCC1(CC)CCCC1 | C1=CCOC1 | 123.155 | 33.727 | 1.24518 | 2 | 0 |
66,684 | 2.42283 | 2.04136 | 1.61744 | 1.6323 | 81.84 | -0.2096 | 0.0862 | 0.2958 | 953.9513 | 0.171207 | -365.930552 | -365.922801 | -365.921856 | -365.962196 | 31.306 | CC12C3C4C1CN4C23C | CC12C3CN4C3C1C42C | false | CC12C3CC4C3C1C42C | C1C2C3C4C2N1C34 | 121.183 | 33.986 | 0.7088 | 1 | 0 |
116,694 | 5.05568 | 0.81052 | 0.78328 | 2.8614 | 84.31 | -0.2415 | 0.0197 | 0.2611 | 1,534.874 | 0.17084 | -403.084608 | -403.075828 | -403.074884 | -403.119385 | 32.049 | COC=NC1C2CC1C2 | COC=NC1C2CC1C2 | true | CCCCC1C2CC1C2 | C1C2CC1C2 | 125.171 | 35.503 | 1.0695 | 2 | 0 |
99,121 | 4.14766 | 0.70751 | 0.65569 | 3.0241 | 79.78 | -0.2612 | -0.0229 | 0.2383 | 1,756.8998 | 0.180039 | -424.231863 | -424.22164 | -424.220696 | -424.268672 | 36.648 | CC1CC1CC(=O)CO | CC1CC1CC(=O)CO | true | CCC(C)CC1CC1C | C1CC1 | 128.171 | 33.9808 | 0.5939 | 2 | 1 |
106,289 | 3.58793 | 1.1461 | 1.07419 | 0.1435 | 90.51 | -0.2199 | 0.0177 | 0.2376 | 1,277.9137 | 0.205457 | -351.137032 | -351.128059 | -351.127115 | -351.170131 | 36.008 | CCC12CC(C)(C1)C=C2 | CCC12C=CC(C)(C1)C2 | false | CCC12CCC(C)(C1)C2 | C1=CC2CC1C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
129,576 | 4.08803 | 0.99519 | 0.85679 | 2.1554 | 62.83 | -0.272 | -0.0782 | 0.1938 | 1,277.9679 | 0.11269 | -487.193865 | -487.185597 | -487.184653 | -487.227718 | 29.551 | NC(CO)C1=NON=N1 | NC(CO)c1nnon1 | false | CCC(C)C1CCCC1 | c1nnon1 | 130.107 | 26.1072 | -1.5433 | 6 | 2 |
109,351 | 2.92085 | 1.10857 | 0.89745 | 0.1599 | 93.53 | -0.2255 | 0.0222 | 0.2477 | 1,409.6919 | 0.206955 | -351.17167 | -351.162405 | -351.161461 | -351.205942 | 35.543 | CCC1=CCCC=CC1 | CCC1=CCCC=CC1 | true | CCC1CCCCCC1 | C1=CCCC=CC1 | 122.211 | 41.365 | 3.0629 | 0 | 0 |
20,331 | 5.72733 | 1.29969 | 1.25123 | 5.7189 | 63.67 | -0.2529 | 0.0038 | 0.2568 | 955.7094 | 0.096243 | -357.611583 | -357.604529 | -357.603585 | -357.644633 | 24.877 | C#CCN1C=NN=C1 | C#CCn1cnnc1 | false | CCCC1CCCC1 | c1nnc[nH]1 | 107.116 | 28.855 | -0.0887 | 3 | 0 |
48,032 | 6.14169 | 0.57907 | 0.53085 | 2.9172 | 71.47 | -0.2698 | -0.1154 | 0.1544 | 1,887.4075 | 0.084439 | -456.550438 | -456.54078 | -456.539836 | -456.588049 | 30.714 | O=CC#CCC(=O)C=O | O=CC#CCC(=O)C=O | true | CCCCCC(C)CC | 124.095 | 29.528 | -0.6532 | 3 | 0 | |
129,430 | 2.89706 | 1.51684 | 0.99662 | 1.8242 | 66.97 | -0.2229 | -0.0044 | 0.2185 | 1,088.4446 | 0.101883 | -470.046356 | -470.03827 | -470.037326 | -470.07893 | 30.21 | NC(=O)C1=C(N)ON=C1 | NC(=O)c1cnoc1N | false | CC(C)C1CCCC1C | c1cnoc1 | 127.103 | 29.4333 | -0.6443 | 4 | 2 |
75,770 | 2.42969 | 1.33295 | 1.15594 | 3.3893 | 74.79 | -0.2847 | -0.0047 | 0.28 | 1,143.0774 | 0.134425 | -418.027437 | -418.018346 | -418.017401 | -418.061222 | 33.224 | CC1C(=N)OC1(C)C#N | CC1C(=N)OC1(C)C#N | true | CCC1(C)CC(C)C1C | N=C1CCO1 | 124.143 | 31.9937 | 0.91225 | 3 | 1 |
24,915 | 5.01051 | 1.36802 | 1.08182 | 1.0998 | 64.99 | -0.2245 | -0.008 | 0.2165 | 1,012.3376 | 0.091444 | -452.764306 | -452.757906 | -452.756962 | -452.795282 | 24.588 | N=C1CC2=C(OC=N2)O1 | N=C1Cc2ncoc2O1 | false | CC1CC2CCCC2C1 | N=C1Cc2ncoc2O1 | 124.099 | 28.5617 | 0.58677 | 4 | 1 |
46,414 | 4.15194 | 0.77855 | 0.68992 | 3.4815 | 80.95 | -0.2449 | 0.0311 | 0.2759 | 1,603.4235 | 0.146469 | -401.938296 | -401.92895 | -401.928005 | -401.973833 | 33.148 | O=C1CCN1CCC#C | C#CCCN1CCC1=O | false | CCCCC1CCC1C | O=C1CCN1 | 123.155 | 34.647 | 0.242 | 1 | 0 |
125,653 | 3.45863 | 1.61733 | 1.10961 | 0.4244 | 73.5 | -0.218 | -0.008 | 0.21 | 1,027.6727 | 0.116357 | -413.002543 | -412.995223 | -412.994279 | -413.034168 | 27.678 | CC1=NNC2=C1NN=C2 | Cc1n[nH]c2cn[nH]c12 | false | CC1CCC2CCCC12 | c1n[nH]c2cn[nH]c12 | 122.131 | 32.9764 | 0.59442 | 2 | 2 |
108,895 | 3.16311 | 1.01712 | 0.84225 | 2.8786 | 77.3 | -0.2407 | 0.0141 | 0.2548 | 1,361.2902 | 0.133815 | -421.778701 | -421.769486 | -421.768542 | -421.813436 | 32.971 | OCC1=CC(OC1)C#C | C#CC1C=C(CO)CO1 | false | CCC1CCC(CC)C1 | C1=CCOC1 | 124.139 | 33.7418 | -0.0629 | 2 | 1 |
65,949 | 2.16747 | 1.59242 | 1.30876 | 2.9623 | 79.8 | -0.2647 | 0.0267 | 0.2914 | 1,081.8163 | 0.159727 | -382.054987 | -382.046187 | -382.045242 | -382.08818 | 33.79 | NC1(CCC11CC1)C#N | N#CC1(N)CCC12CC2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CC2 | 122.171 | 33.4324 | 0.78148 | 2 | 1 |
79,966 | 1.83953 | 1.7763 | 1.59403 | 1.7833 | 75.56 | -0.2291 | 0.0011 | 0.2303 | 1,020.3598 | 0.158681 | -423.011247 | -423.002561 | -423.001616 | -423.043789 | 34.184 | CC1C2C=CC(O)C12O | CC1C2C=CC(O)C12O | true | CC1CCC2C(C)C12C | C1=CC2CC2C1 | 126.155 | 32.7506 | -0.0859 | 2 | 2 |
40,210 | 3.08397 | 1.41965 | 1.08199 | 1.6236 | 86.21 | -0.2192 | -0.0314 | 0.1878 | 1,136.7163 | 0.161071 | -385.885683 | -385.877967 | -385.877023 | -385.917994 | 30.599 | C1OC11CCC=CC=C1 | C1=CCCC2(C=C1)CO2 | false | C1CCCC2(CC1)CC2 | C1=CCCC2(C=C1)CO2 | 122.167 | 36.197 | 1.6616 | 1 | 0 |
113,063 | 3.1518 | 0.98981 | 0.86869 | 2.6874 | 78.46 | -0.2294 | 0.0266 | 0.256 | 1,432.9249 | 0.169623 | -440.29618 | -440.286152 | -440.285208 | -440.332178 | 34.762 | CCN1CC(OC)C1=O | CCN1CC(OC)C1=O | true | CCC1CC(CC)C1C | O=C1CCN1 | 129.159 | 33.051 | -0.1365 | 2 | 0 |
80,970 | 2.75526 | 1.41373 | 1.15513 | 1.4926 | 84.86 | -0.2141 | 0.0254 | 0.2395 | 1,167.9347 | 0.18163 | -387.070289 | -387.061306 | -387.060362 | -387.103149 | 35.37 | CC1=CC2(C)CC1C2O | CC1=CC2(C)CC1C2O | true | CC1CC2(C)CC1C2C | C1=CC2CC1C2 | 124.183 | 35.9778 | 1.3334 | 1 | 1 |
40,920 | 3.47081 | 1.34327 | 1.19203 | 1.6072 | 81.94 | -0.2374 | 0.0708 | 0.3082 | 1,125.0649 | 0.184031 | -387.043991 | -387.036236 | -387.035291 | -387.076436 | 30.83 | C1CC2(C1)CC1COC21 | C1CC2(C1)CC1COC12 | false | C1CC2(C1)CC1CCC12 | C1CC2(C1)CC1COC12 | 124.183 | 34.131 | 1.5754 | 1 | 0 |
23,120 | 1.87529 | 1.67329 | 0.89891 | 0.7287 | 79.98 | -0.2135 | -0.0181 | 0.1954 | 1,258.8878 | 0.147083 | -439.057152 | -439.047996 | -439.047051 | -439.09152 | 33.463 | OCC1=CCCC1=NO | OCC1=CCCC1=NO | true | CCC1CCCC1CC | N=C1C=CCC1 | 127.143 | 33.6243 | 0.5291 | 3 | 2 |
48,839 | 2.9514 | 1.4184 | 1.12049 | 3.1727 | 74.57 | -0.2542 | -0.0376 | 0.2166 | 1,099.0597 | 0.136044 | -421.829319 | -421.821509 | -421.820565 | -421.861957 | 29.526 | O=CC12OC1CCC=C2 | O=CC12C=CCCC1O2 | false | CCC12CCCCC1C2 | C1=CC2OC2CC1 | 124.139 | 32.042 | 0.6729 | 2 | 0 |
87,873 | 3.18447 | 1.23758 | 1.20292 | 0.8997 | 79.11 | -0.2341 | 0.0621 | 0.2962 | 1,153.2396 | 0.1713 | -403.087339 | -403.07909 | -403.078146 | -403.120388 | 31.766 | CC1NC11CC2COC12 | CC1NC12CC1COC12 | false | CC1CC12CC1CCC12 | C1OC2C1CC21CN1 | 125.171 | 33.1757 | 0.1356 | 2 | 1 |
49,847 | 2.23157 | 1.64253 | 1.13781 | 3.8301 | 64.5 | -0.261 | -0.0528 | 0.2082 | 1,043.1477 | 0.098862 | -473.851635 | -473.843299 | -473.842355 | -473.885382 | 29.059 | O=CC1NC(=O)C1C=O | O=CC1NC(=O)C1C=O | true | CCC1CC(C)C1CC | O=C1CCN1 | 127.099 | 27.5487 | -1.5012 | 3 | 1 |
7,888 | 3.51048 | 1.73037 | 1.23782 | 3.5359 | 71.22 | -0.2104 | 0.0049 | 0.2153 | 992.4449 | 0.141914 | -363.924846 | -363.916665 | -363.915721 | -363.957227 | 30.224 | CC1C=C(C)NC1=O | CC1=CC(C)C(=O)N1 | false | CC1CC(C)C(C)C1 | O=C1CC=CN1 | 111.144 | 31.0637 | 0.6561 | 1 | 1 |
101,265 | 3.28597 | 0.92475 | 0.80719 | 2.7642 | 72.67 | -0.278 | -0.0078 | 0.2702 | 1,410.6747 | 0.145644 | -439.06436 | -439.054619 | -439.053674 | -439.10021 | 34.444 | CC(CO)C1OC1C#N | CC(CO)C1OC1C#N | true | CCC(C)C1CC1CC | C1CO1 | 127.143 | 30.5238 | -0.09422 | 3 | 1 |
63,709 | 3.48013 | 1.14812 | 1.02459 | 1.2966 | 88.02 | -0.222 | 0.0325 | 0.2545 | 1,246.1081 | 0.169005 | -365.945606 | -365.93645 | -365.935506 | -365.978751 | 36.043 | CC1(C)CC2(NC12)C#C | C#CC12CC(C)(C)C1N2 | false | CCC12CC1C(C)(C)C2 | C1CC2NC12 | 121.183 | 36.8857 | 0.7601 | 1 | 1 |
59,237 | 2.39626 | 1.40408 | 1.19556 | 0.2883 | 81.08 | -0.2276 | 0.0707 | 0.2983 | 1,181.7994 | 0.193652 | -404.299811 | -404.290295 | -404.289351 | -404.333825 | 36.371 | CC(O)C1C(C)C2CN12 | CC(O)C1C(C)C2CN21 | false | CC(C)C1C(C)C2CC21 | C1CN2CC12 | 127.187 | 35.1268 | 0.0697 | 2 | 1 |
10,803 | 4.33687 | 1.47843 | 1.17932 | 2.953 | 74.39 | -0.2336 | -0.0105 | 0.2231 | 1,032.914 | 0.154105 | -347.850619 | -347.842826 | -347.841882 | -347.882829 | 29.382 | CC1=CCC(=O)CC1 | CC1=CCC(=O)CC1 | true | CC1CCC(C)CC1 | O=C1CC=CCC1 | 110.156 | 32.615 | 1.6857 | 1 | 0 |
62,440 | 4.05431 | 1.27362 | 1.25038 | 1.7497 | 73.02 | -0.2126 | 0.0101 | 0.2227 | 1,020.2757 | 0.111993 | -416.755384 | -416.747292 | -416.746348 | -416.78779 | 30.769 | OC1(C#C)C2NC=NC12 | C#CC1(O)C2N=CNC21 | false | CCC1(C)C2CCCC21 | C1=NC2CC2N1 | 122.127 | 32.9865 | -1.267 | 3 | 2 |
128,801 | 6.72924 | 0.81083 | 0.7303 | 4.3403 | 67.44 | -0.2291 | 0.0179 | 0.247 | 1,494.5217 | 0.125116 | -471.221123 | -471.212394 | -471.21145 | -471.256028 | 30.429 | COCC1=NC(O)=NN1 | COCc1nc(O)n[nH]1 | false | CCCC1CCC(C)C1 | c1nc[nH]n1 | 129.119 | 28.7605 | -0.3433 | 4 | 2 |
72,490 | 2.54602 | 1.81246 | 1.49486 | 1.2712 | 76.8 | -0.2453 | 0.0832 | 0.3285 | 1,000.5347 | 0.184888 | -424.260676 | -424.252979 | -424.252035 | -424.292232 | 31.621 | CC12CCCC(CO1)O2 | CC12CCCC(CO1)O2 | true | CC12CCCC(CC1)C2 | C1CC2COC(C1)O2 | 128.171 | 33.081 | 1.3019 | 2 | 0 |
97,533 | 2.66304 | 0.77419 | 0.72052 | 1.3109 | 86.91 | -0.2528 | 0.0282 | 0.281 | 1,679.3017 | 0.155007 | -385.8214 | -385.810364 | -385.80942 | -385.858784 | 39.198 | CC(C)(C#C)C#CCO | C#CC(C)(C)C#CCO | false | CCCCC(C)(C)CC | 122.167 | 37.4758 | 0.6415 | 1 | 1 | |
114,086 | 3.17993 | 1.29678 | 1.12778 | 0.7878 | 79.26 | -0.2442 | 0.0937 | 0.3379 | 1,187.3222 | 0.18235 | -424.212675 | -424.204074 | -424.20313 | -424.245652 | 33.483 | COC1OC2(C)CC1C2 | COC1OC2(C)CC1C2 | true | CCC1CC2(C)CC1C2 | C1OC2CC1C2 | 128.171 | 33.011 | 1.1578 | 2 | 0 |
88,744 | 3.77702 | 0.89762 | 0.78218 | 2.6413 | 75.49 | -0.2416 | -0.0438 | 0.1978 | 1,448.9185 | 0.145009 | -439.028431 | -439.019304 | -439.018359 | -439.063437 | 32.598 | CN1CC1C1OC1C=O | CN1CC1C1OC1C=O | true | CCC1CC1C1CC1C | C1NC1C1CO1 | 127.143 | 31.143 | -0.7333 | 3 | 0 |
109,094 | 3.30461 | 1.16906 | 0.91637 | 1.4986 | 87.96 | -0.2079 | -0.0223 | 0.1856 | 1,282.6647 | 0.160249 | -385.902804 | -385.894295 | -385.893351 | -385.936031 | 32.454 | OCC1=CC=CCC=C1 | OCC1=CC=CCC=C1 | true | CCC1CCCCCC1 | C1=CC=CCC=C1 | 122.167 | 38.0658 | 1.4212 | 1 | 1 |
109,308 | 2.18587 | 1.40396 | 1.12713 | 1.5995 | 87.97 | -0.2236 | 0.0219 | 0.2456 | 1,252.9301 | 0.203849 | -388.312364 | -388.302127 | -388.301183 | -388.347778 | 38.071 | CCC1=CCOC1(C)C | CCC1=CCOC1(C)C | true | CCC1CCCC1(C)C | C1=CCOC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
68,427 | 2.60922 | 1.62003 | 1.24235 | 3.5368 | 79.01 | -0.2436 | 0.0272 | 0.2707 | 1,053.334 | 0.161589 | -382.058791 | -382.050993 | -382.050049 | -382.090854 | 30.796 | CC12CN(C1)CC2C#N | CC12CN(CC1C#N)C2 | false | CCC1CC2CC1(C)C2 | C1CN2CC1C2 | 122.171 | 33.65 | 0.46168 | 2 | 0 |
108,768 | 2.93018 | 1.12129 | 0.8891 | 5.4726 | 85.37 | -0.2116 | -0.0231 | 0.1885 | 1,356.1193 | 0.172368 | -403.199888 | -403.190962 | -403.190017 | -403.233954 | 33.539 | CCC1=CC(=O)CCN1 | CCC1=CC(=O)CCN1 | true | CCC1CCCC(C)C1 | O=C1C=CNCC1 | 125.171 | 36.0007 | 0.8427 | 2 | 1 |
1,160 | 3.45021 | 2.32903 | 1.91981 | 2.7538 | 51.46 | -0.3385 | -0.0345 | 0.304 | 692.7131 | 0.076558 | -339.445855 | -339.438488 | -339.437544 | -339.476973 | 25.572 | CC(O)(C#N)C#N | CC(O)(C#N)C#N | true | CCC(C)(C)CC | 96.089 | 21.8498 | -0.21544 | 3 | 1 | |
13,384 | 5.53708 | 0.9879 | 0.88317 | 0.1523 | 83.34 | -0.2333 | 0.0315 | 0.2648 | 1,374.3732 | 0.201066 | -313.092791 | -313.084102 | -313.083158 | -313.126483 | 32.447 | CCCC1CC=CC1 | CCCC1CC=CC1 | true | CCCC1CCCC1 | C1=CCCC1 | 110.2 | 36.772 | 2.7527 | 0 | 0 |
126,338 | 1.98318 | 1.74598 | 0.99158 | 4.983 | 72.89 | -0.2836 | -0.0604 | 0.2232 | 1,151.5737 | 0.113064 | -416.818714 | -416.810576 | -416.809631 | -416.852188 | 29.033 | CCC1=CON=C1C#N | CCc1conc1C#N | false | CCC1CCCC1CC | c1cnoc1 | 122.127 | 30.596 | 1.10868 | 3 | 0 |
61,737 | 4.71543 | 0.57125 | 0.52844 | 1.039 | 75.67 | -0.2651 | -0.0751 | 0.19 | 1,944.3449 | 0.108109 | -457.735885 | -457.725772 | -457.724828 | -457.773011 | 33.125 | OC(CC=O)C#CC=O | O=CC#CC(O)CC=O | false | CCCCC(C)CCC | 126.111 | 30.5278 | -0.8614 | 3 | 1 | |
103,101 | 1.83074 | 1.46095 | 1.10612 | 0.8464 | 85.48 | -0.2294 | 0.0498 | 0.2792 | 1,250.8411 | 0.179026 | -387.051855 | -387.041296 | -387.040352 | -387.086852 | 39.467 | CCC1(O)C(C)C1C#C | C#CC1C(C)C1(O)CC | false | CCC1C(C)C1(C)CC | C1CC1 | 124.183 | 36.7278 | 1.0266 | 1 | 1 |
67,679 | 2.58617 | 1.92328 | 1.38476 | 2.7642 | 64.77 | -0.2369 | -0.0073 | 0.2296 | 919.4847 | 0.112508 | -457.741334 | -457.734113 | -457.733169 | -457.7729 | 27.88 | OC12C3OCC(C13)C2=O | O=C1C2COC3C2C13O | false | CC1C2CCC3C2C13C | O=C1C2COC3C1C23 | 126.111 | 26.6768 | -1.055 | 3 | 1 |
64,160 | 2.15728 | 1.47221 | 1.36264 | 4.1983 | 82.32 | -0.2513 | 0.0272 | 0.2785 | 1,118.8218 | 0.1817 | -383.277246 | -383.267447 | -383.266503 | -383.31094 | 37.679 | CC1(C)CCC1(N)C#N | CC1(C)CCC1(N)C#N | true | CCC1(C)CCC1(C)C | C1CCC1 | 124.187 | 35.5464 | 1.02748 | 2 | 1 |
113,520 | 2.5769 | 1.19379 | 1.0664 | 4.02 | 77.93 | -0.2328 | -0.0142 | 0.2186 | 1,225.5932 | 0.157968 | -423.018109 | -423.009008 | -423.008063 | -423.052442 | 33.497 | OCC1CC11CCC1=O | O=C1CCC12CC2CO | false | CCC1CC12CCC2C | O=C1CCC12CC2 | 126.155 | 31.8668 | 0.3479 | 2 | 1 |
43,985 | 3.07398 | 1.57995 | 1.34655 | 2.5376 | 76.18 | -0.2345 | -0.0134 | 0.2211 | 997.7558 | 0.150036 | -401.933124 | -401.925977 | -401.925033 | -401.964575 | 28.892 | O=C1CC23CCCC12N3 | O=C1CC23CCCC12N3 | true | CC1CC23CCCC12C3 | O=C1CC23CCCC12N3 | 123.155 | 32.0727 | 0.2239 | 2 | 1 |
28,006 | 3.58818 | 1.11199 | 0.85342 | 4.392 | 77.71 | -0.2112 | -0.028 | 0.1832 | 1,288.9485 | 0.12366 | -437.943525 | -437.934826 | -437.933882 | -437.976911 | 31.673 | CC1=CN(C=O)C=C1O | Cc1cn(C=O)cc1O | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 125.127 | 32.9823 | 0.54042 | 3 | 1 |
6,308 | 3.81476 | 1.24238 | 1.08165 | 3.1246 | 63.09 | -0.2918 | -0.0074 | 0.2844 | 1,105.7804 | 0.116188 | -399.852355 | -399.84333 | -399.842386 | -399.887464 | 30.221 | CC(OC(C)=O)C#N | CC(=O)OC(C)C#N | false | CCC(C)CC(C)C | 113.116 | 26.841 | 0.46158 | 3 | 0 | |
60,255 | 3.00746 | 0.89567 | 0.75932 | 1.3504 | 89.1 | -0.2556 | 0.0701 | 0.3257 | 1,621.831 | 0.227657 | -389.488354 | -389.477743 | -389.476799 | -389.524243 | 39.875 | CC(O)CC1CCC1C | CC(O)CC1CCC1C | true | CC(C)CC1CCC1C | C1CCC1 | 128.215 | 38.1858 | 1.8034 | 1 | 1 |
60,472 | 5.50467 | 0.48923 | 0.465 | 4.3929 | 88.51 | -0.246 | 0.0237 | 0.2697 | 2,354.8713 | 0.204391 | -384.481357 | -384.470177 | -384.469233 | -384.51907 | 39.181 | CC(C)CCNCC#N | CC(C)CCNCC#N | true | CCCCCCC(C)C | 126.203 | 37.9377 | 1.14568 | 2 | 1 | |
74,209 | 2.2551 | 1.5933 | 0.97037 | 5.021 | 86.11 | -0.2123 | -0.0498 | 0.1625 | 1,191.5498 | 0.14962 | -401.990993 | -401.982816 | -401.981872 | -402.023733 | 31.881 | NC1=CC(=O)CCC=C1 | NC1=CC(=O)CCC=C1 | true | CC1CCCCC(C)C1 | O=C1C=CC=CCC1 | 123.155 | 35.6514 | 0.7481 | 2 | 1 |
89,161 | 2.19714 | 1.69482 | 1.34081 | 2.0956 | 70.51 | -0.2477 | 0.055 | 0.3026 | 1,042.4867 | 0.158157 | -460.128899 | -460.12034 | -460.119396 | -460.161882 | 33.526 | CC1OC2C(O)CC12O | CC1OC2C(O)CC12O | true | CC1CC2(C)C(C)CC12 | C1CC2OCC12 | 130.143 | 29.9086 | -0.7306 | 3 | 2 |
45,944 | 2.23429 | 1.97067 | 1.14621 | 2.9293 | 66.31 | -0.2441 | -0.0696 | 0.1745 | 1,018.7099 | 0.111252 | -457.7813 | -457.773409 | -457.772465 | -457.814459 | 28.717 | O=C1CCC(=O)C11CO1 | O=C1CCC(=O)C12CO2 | false | CC1CCC(C)C12CC2 | O=C1CCC(=O)C12CO2 | 126.111 | 27.931 | -0.3126 | 3 | 0 |
99,584 | 1.9753 | 1.26101 | 1.09071 | 3.4582 | 75.37 | -0.2449 | 0.0191 | 0.264 | 1,235.2275 | 0.14458 | -439.05807 | -439.047673 | -439.046729 | -439.094077 | 36.243 | CN(C=O)C(CO)C#C | C#CC(CO)N(C)C=O | false | CCC(C)C(CC)CC | 127.143 | 33.5338 | -0.9313 | 2 | 1 | |
16,811 | 3.53684 | 1.849 | 1.386 | 3.2471 | 71.48 | -0.2339 | -0.0072 | 0.2266 | 923.8011 | 0.154892 | -347.8331 | -347.82584 | -347.824896 | -347.864392 | 28.467 | CC1CC(=O)C2CC12 | CC1CC(=O)C2CC12 | true | CC1CC(C)C2CC12 | O=C1CCC2CC12 | 110.156 | 30.385 | 1.2314 | 1 | 0 |
67,654 | 2.88301 | 1.83262 | 1.59072 | 0.1953 | 84.95 | -0.2315 | 0.0933 | 0.3248 | 963.0171 | 0.185528 | -349.928374 | -349.92145 | -349.920506 | -349.959112 | 29.788 | CC12C3CC4CC1C4C23 | CC12C3CC4CC1C2C43 | false | CC12C3CC4CC1C2C43 | C1C2CC3C4C1C2C34 | 120.195 | 34.791 | 1.9083 | 0 | 0 |
69,165 | 2.16794 | 1.70321 | 1.39231 | 2.7375 | 72.95 | -0.2338 | -0.0208 | 0.213 | 1,032.2679 | 0.144966 | -439.060263 | -439.051 | -439.050056 | -439.093718 | 34.719 | CC12NC1C(=O)C2(C)O | CC1(O)C(=O)C2NC21C | false | CC1C2CC2(C)C1(C)C | O=C1CC2NC12 | 127.143 | 30.9595 | -0.9494 | 3 | 2 |
17,927 | 2.99073 | 2.41445 | 2.38085 | 0.9827 | 67.17 | -0.2104 | 0.0635 | 0.2739 | 736.8133 | 0.143259 | -363.793966 | -363.787517 | -363.786573 | -363.824098 | 25.938 | CC12C3CN1CC2O3 | CC12C3CN1CC2O3 | true | CC12C3CC1CC2C3 | C1C2OC3CN1C23 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
108,230 | 2.20851 | 1.4406 | 1.13137 | 0.943 | 79.1 | -0.2168 | 0.064 | 0.2808 | 1,206.7925 | 0.18025 | -424.187186 | -424.177364 | -424.176419 | -424.221658 | 36.619 | CCC12COC1(C)C2O | CCC12COC1(C)C2O | true | CCC12CCC1(C)C2C | C1OC2CC12 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
114,333 | 3.02504 | 1.07092 | 1.02974 | 2.8168 | 81.44 | -0.2135 | 0.0718 | 0.2854 | 1,295.9668 | 0.195144 | -404.324065 | -404.314945 | -404.314001 | -404.35832 | 34.747 | CC1C2CC(CO)CN12 | CC1C2CC(CO)CN12 | true | CCC1CC2C(C)C2C1 | C1CC2CN2C1 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
122,302 | 5.08568 | 0.7228 | 0.69461 | 2.2501 | 79.75 | -0.2318 | 0.0755 | 0.3073 | 1,704.355 | 0.180695 | -424.169801 | -424.160333 | -424.159389 | -424.205085 | 34.568 | CCCOC12CC1OC2 | CCCOC12COC1C2 | false | CCCCC12CCC1C2 | C1OC2CC12 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
69,549 | 2.59675 | 1.63123 | 1.40077 | 0.6121 | 78.4 | -0.2266 | 0.0568 | 0.2834 | 1,044.876 | 0.170234 | -403.080818 | -403.072514 | -403.07157 | -403.11303 | 32.919 | CC12CN1C1(C)COC21 | CC12COC1C1(C)CN21 | false | CC12CCC1C1(C)CC21 | C1OC2C1N1CC21 | 125.171 | 33.256 | 0.2318 | 2 | 0 |
21,408 | 4.14372 | 2.06569 | 1.37849 | 2.4237 | 54.01 | -0.2997 | -0.1124 | 0.1872 | 782.1313 | 0.060418 | -446.762348 | -446.755988 | -446.755043 | -446.793388 | 22.687 | N=C1NC(=O)ON=N1 | N=c1nnoc(=O)[nH]1 | false | CC1CCCC(C)C1 | N=c1nnoc(=O)[nH]1 | 114.064 | 20.7734 | -1.76263 | 5 | 2 |
18,371 | 3.16909 | 2.20057 | 1.59163 | 2.3533 | 66.31 | -0.2419 | 0.0674 | 0.3094 | 841.1211 | 0.155744 | -384.932509 | -384.925449 | -384.924505 | -384.963661 | 27.514 | OC1CCC2OCC12 | OC1CCC2OCC12 | true | CC1CCC2CCC12 | C1CC2COC2C1 | 114.144 | 28.4708 | 0.1561 | 2 | 1 |
96,736 | 1.98342 | 1.2717 | 0.78231 | 3.5463 | 79.92 | -0.2521 | -0.0272 | 0.2249 | 1,406.6756 | 0.132882 | -417.995604 | -417.98553 | -417.984586 | -418.031594 | 34.991 | CN=C(CC#C)NC=O | C#CCC(=NC)NC=O | false | CCCC(CC)CCC | 124.143 | 36.0087 | -0.216 | 2 | 1 | |
117,711 | 3.52778 | 0.78922 | 0.758 | 3.986 | 77.22 | -0.2691 | 0.011 | 0.2801 | 1,592.4282 | 0.178233 | -461.380451 | -461.369445 | -461.368501 | -461.416788 | 38.498 | COCC(C)(C)OC=O | COCC(C)(C)OC=O | true | CCCC(C)(C)CCC | 132.159 | 33.104 | 0.5844 | 3 | 0 | |
104,747 | 2.18621 | 1.20789 | 1.0193 | 3.5715 | 80.62 | -0.2629 | 0.0301 | 0.2931 | 1,292.823 | 0.168877 | -403.147512 | -403.137465 | -403.136521 | -403.182604 | 36.222 | CCC1(CC1C#N)OC | CCC1(OC)CC1C#N | false | CCC1CC1(CC)CC | C1CC1 | 125.171 | 33.751 | 1.32508 | 2 | 0 |
52,907 | 2.45922 | 1.06266 | 0.84518 | 0.8059 | 91.37 | -0.2408 | 0.0384 | 0.2792 | 1,453.6098 | 0.156654 | -348.685422 | -348.675365 | -348.674421 | -348.722561 | 36.035 | CC#CC1(CCC1)C#C | C#CC1(C#CC)CCC1 | false | CCCC1(CC)CCC1 | C1CCC1 | 118.179 | 38.567 | 1.8132 | 0 | 0 |
75,860 | 3.20712 | 1.30172 | 0.95539 | 2.3832 | 77.29 | -0.2444 | -0.0372 | 0.2072 | 1,161.2744 | 0.110577 | -420.618865 | -420.610451 | -420.609506 | -420.652098 | 31.339 | OC1C(=O)CC=C1C#C | C#CC1=CCC(=O)C1O | false | CCC1CCC(C)C1C | O=C1CC=CC1 | 122.123 | 32.5468 | -0.1203 | 2 | 1 |
103,371 | 2.85461 | 1.39205 | 1.24261 | 1.6525 | 84.41 | -0.2339 | 0.0838 | 0.3177 | 1,152.516 | 0.206828 | -388.270449 | -388.261786 | -388.260841 | -388.303312 | 34.814 | CCC1(C)C2CC1OC2 | CCC1(C)C2COC1C2 | false | CCC1(C)C2CCC1C2 | C1OC2CC1C2 | 126.199 | 36.245 | 1.8214 | 1 | 0 |
87,190 | 3.63049 | 0.87144 | 0.84896 | 3.7382 | 83.42 | -0.2328 | -0.0141 | 0.2187 | 1,512.2246 | 0.190688 | -404.354813 | -404.343992 | -404.343048 | -404.391336 | 38.865 | CC1NC1(C)CC(C)=O | CC(=O)CC1(C)NC1C | false | CC(C)CC1(C)CC1C | C1CN1 | 127.187 | 36.3007 | 0.7159 | 2 | 1 |
46,932 | 2.94353 | 1.8627 | 1.43241 | 3.1073 | 73.09 | -0.242 | 0.0127 | 0.2548 | 925.5029 | 0.139337 | -417.977998 | -417.971314 | -417.97037 | -418.00904 | 26.935 | N=C1OCC2CC3C1N23 | N=C1OCC2CC3C1N23 | true | CC1CCC2CC3C1C23 | N=C1OCC2CC3C1N23 | 124.143 | 31.4987 | -0.18103 | 3 | 1 |
30,839 | 2.56162 | 1.24878 | 0.89153 | 0.23 | 80.21 | -0.1685 | 0.0645 | 0.233 | 1,323.6747 | 0.158728 | -419.233652 | -419.223676 | -419.222732 | -419.268752 | 36.144 | CNC1=C(C)C=C(O)N1 | CNc1[nH]c(O)cc1C | false | CCC1CC(C)CC1C | c1cc[nH]c1 | 126.159 | 36.7412 | 1.07042 | 2 | 3 |
120,176 | 3.17713 | 1.03243 | 0.89415 | 2.0126 | 81.37 | -0.2461 | 0.0041 | 0.2503 | 1,383.7675 | 0.170086 | -403.093738 | -403.084871 | -403.083926 | -403.127961 | 33.029 | CCCN1C2CC1C2=O | CCCN1C2CC1C2=O | true | CCCC1C2CC1C2C | O=C1C2CC1N2 | 125.171 | 34.197 | 0.422 | 2 | 0 |
3 | 799.58812 | 437.90386 | 282.94545 | 1.8511 | 6.31 | -0.2928 | 0.0687 | 0.3615 | 19.0002 | 0.021375 | -76.404702 | -76.401867 | -76.400922 | -76.422349 | 6.002 | O | O | true | C | 18.015 | 3.6138 | -0.8247 | 0 | 0 | |
35,085 | 3.39268 | 1.46587 | 1.28197 | 4.7555 | 76.5 | -0.2351 | -0.013 | 0.2221 | 1,005.7138 | 0.13888 | -380.84651 | -380.839542 | -380.838598 | -380.877831 | 27.924 | N#CC1C=CC2CN1C2 | N#CC1C=CC2CN1C2 | true | CCC1CCC2CC1C2 | C1=CC2CN(C1)C2 | 120.155 | 33.604 | 0.38018 | 2 | 0 |
22,917 | 2.02424 | 1.61163 | 1.04278 | 1.0893 | 77.67 | -0.2475 | 0.0019 | 0.2494 | 1,205.6917 | 0.169848 | -440.25768 | -440.24824 | -440.247296 | -440.291717 | 35.269 | CC1COC(C)C1=NO | CC1COC(C)C1=NO | true | CCC1C(C)CCC1C | N=C1CCOC1 | 129.159 | 33.7995 | 0.8714 | 3 | 1 |
46,567 | 2.93822 | 1.72267 | 1.32471 | 3.9273 | 75.84 | -0.2296 | -0.0315 | 0.1981 | 982.7042 | 0.149236 | -401.867751 | -401.86079 | -401.859846 | -401.899117 | 28.306 | O=C1CCC23CN(C2)C13 | O=C1CCC23CN(C2)C13 | true | CC1CCC23CC(C2)C13 | O=C1CCC23CN(C2)C13 | 123.155 | 32.035 | 0.0335 | 2 | 0 |
129,680 | 3.31031 | 1.40466 | 0.99269 | 1.6048 | 67.82 | -0.2061 | -0.0014 | 0.2047 | 1,091.2226 | 0.103664 | -466.208759 | -466.201095 | -466.200151 | -466.241415 | 28.421 | NC1=C(NC=O)N=NN1 | Nc1[nH]nnc1NC=O | false | CCCC1CCCC1C | c1c[nH]nn1 | 127.107 | 30.4818 | -1.0448 | 4 | 3 |
92,749 | 3.037 | 1.16668 | 0.90023 | 1.574 | 86.29 | -0.2295 | 0.0155 | 0.245 | 1,336.3542 | 0.182482 | -387.098953 | -387.089779 | -387.088834 | -387.133051 | 35.185 | CC1=CCC(O)C=CC1 | CC1=CCC(O)C=CC1 | true | CC1CCCC(C)CC1 | C1=CCCC=CC1 | 124.183 | 38.1378 | 1.6436 | 1 | 1 |
14,081 | 3.52949 | 1.69671 | 1.39228 | 3.7958 | 70.89 | -0.2289 | -0.0265 | 0.2025 | 942.1671 | 0.140944 | -363.83692 | -363.829059 | -363.828114 | -363.869226 | 29.093 | CN1CC11CCC1=O | CN1CC12CCC2=O | false | CC1CCC12CC2C | O=C1CCC12CN2 | 111.144 | 29.602 | 0.0335 | 2 | 0 |
106,455 | 2.2341 | 1.61713 | 1.12933 | 5.1547 | 74.31 | -0.2291 | 0.0205 | 0.2497 | 1,108.5843 | 0.147025 | -439.028709 | -439.020231 | -439.019287 | -439.062001 | 31.54 | OCC12CC(C1)N2C=O | O=CN1C2CC1(CO)C2 | false | CCC1C2CC1(CC)C2 | C1C2CC1N2 | 127.143 | 30.7418 | -0.6481 | 2 | 1 |
124,257 | 4.44874 | 1.04828 | 0.85361 | 2.0895 | 71.82 | -0.2431 | -0.066 | 0.1771 | 1,286.8257 | 0.111987 | -453.963661 | -453.955188 | -453.954243 | -453.997173 | 30.675 | CC(=O)C1=CC(N)=NO1 | CC(=O)c1cc(N)no1 | false | CC1CCC(C(C)C)C1 | c1cnoc1 | 126.115 | 30.9199 | 0.4594 | 4 | 1 |
127,093 | 4.077 | 1.05209 | 0.84951 | 3.5215 | 76.31 | -0.1882 | 0.0511 | 0.2393 | 1,334.4758 | 0.147956 | -435.275933 | -435.266495 | -435.265551 | -435.310421 | 33.969 | CN(C)C1=CC(O)=NN1 | CN(C)c1cc(O)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 127.147 | 34.5795 | 0.1813 | 3 | 2 |
6,735 | 6.10889 | 0.69735 | 0.65874 | 1.2913 | 74.09 | -0.2397 | 0.0364 | 0.2761 | 1,706.0184 | 0.150538 | -384.901756 | -384.891557 | -384.890613 | -384.938657 | 34.786 | CC(O)CC#CCO | CC(O)CC#CCO | true | CCCCCC(C)C | 114.144 | 31.1596 | -0.247 | 2 | 2 | |
33,746 | 2.35969 | 1.65471 | 1.2622 | 0.5533 | 87.65 | -0.2561 | 0.0412 | 0.2973 | 1,077.3612 | 0.158899 | -348.653476 | -348.64553 | -348.644586 | -348.685583 | 32.25 | C#CC12CC(C1)C21CC1 | C#CC12CC(C1)C21CC1 | true | CCC12CC(C1)C21CC1 | C1C2CC1C21CC1 | 118.179 | 35.657 | 1.8098 | 0 | 0 |
96,629 | 3.63543 | 0.95021 | 0.75705 | 5.1718 | 72.17 | -0.2527 | -0.0562 | 0.1965 | 1,438.6368 | 0.122916 | -471.264432 | -471.254638 | -471.253694 | -471.299666 | 33.609 | CN=C(N)C(=O)NC=O | CN=C(N)C(=O)NC=O | true | CCCC(C)C(C)CC | 129.119 | 31.7531 | -1.754 | 3 | 2 |
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