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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
61,358 | 2.89655 | 0.89597 | 0.75192 | 1.4565 | 76.71 | -0.2581 | -0.0625 | 0.1956 | 1,491.9262 | 0.131129 | -421.819231 | -421.809124 | -421.80818 | -421.855594 | 34.933 | CC(CC(=O)C#C)C=O | C#CC(=O)CC(C)C=O | false | CCC(C)CC(C)CC | 124.139 | 33.685 | 0.4138 | 2 | 0 | |
61,420 | 3.02836 | 0.98188 | 0.81787 | 7.2725 | 71.9 | -0.2368 | 0.0229 | 0.2598 | 1,397.7658 | 0.147484 | -472.459295 | -472.44955 | -472.448606 | -472.494267 | 35.834 | CC(NC(N)=[NH2+])C([O-])=O | CC(NC(N)=[NH2+])C(=O)[O-] | false | CC(C)CC(C)C(C)C | 131.135 | 28.7245 | -4.2118 | 2 | 3 | |
109,484 | 2.08988 | 1.79833 | 1.05374 | 2.9441 | 75.45 | -0.2404 | 0.0034 | 0.2438 | 1,144.1762 | 0.149378 | -435.333631 | -435.324888 | -435.323944 | -435.367496 | 32.169 | CCN1C(=N)NCC1=O | CCN1C(=N)NCC1=O | true | CCC1C(C)CCC1C | N=C1NCC(=O)N1 | 127.147 | 33.1164 | -0.62713 | 2 | 2 |
71,480 | 4.03075 | 1.23998 | 1.1379 | 3.9607 | 77.52 | -0.2469 | -0.0364 | 0.2105 | 1,117.3507 | 0.146848 | -401.909153 | -401.901089 | -401.900144 | -401.941687 | 30.728 | CC12CC3N1C3(C2)C=O | CC12CC3N1C3(C=O)C2 | false | CCC12CC3(C)CC1C32 | C1C2CC3C1N23 | 123.155 | 32.061 | 0.1744 | 2 | 0 |
9,147 | 4.56354 | 0.7882 | 0.71176 | 0.9817 | 82.04 | -0.241 | 0.0477 | 0.2887 | 1,672.1924 | 0.173831 | -348.972471 | -348.96196 | -348.961015 | -349.010481 | 35.609 | CCC#CC(C)OC | CCC#CC(C)OC | true | CCCCC(C)CC | 112.172 | 34.538 | 1.4347 | 1 | 0 | |
116,256 | 2.11728 | 1.5637 | 1.11281 | 1.0767 | 76.47 | -0.2506 | 0.0336 | 0.2843 | 1,164.4994 | 0.158016 | -422.978012 | -422.968634 | -422.96769 | -423.013 | 33.698 | COC1CCOC1C#C | C#CC1OCCC1OC | false | CCC1CCCC1CC | C1CCOC1 | 126.155 | 33.987 | 0.4235 | 2 | 0 |
23,180 | 2.2631 | 1.59667 | 1.03698 | 1.4375 | 79.26 | -0.2263 | -0.0007 | 0.2256 | 1,168.5205 | 0.160564 | -419.160594 | -419.152264 | -419.151319 | -419.193517 | 32.246 | ON=C1CCCC11CN1 | ON=C1CCCC12CN2 | false | CCC1CCCC12CC2 | N=C1CCCC12CN2 | 126.159 | 33.8062 | 0.3425 | 3 | 2 |
125,485 | 3.05733 | 1.4004 | 1.04687 | 3.2351 | 78.62 | -0.2429 | 0.0115 | 0.2544 | 1,159.4911 | 0.149491 | -398.148527 | -398.14036 | -398.139416 | -398.182116 | 30.052 | CC1=NC=NN1C1CC1 | Cc1ncnn1C1CC1 | false | CC1CCCC1C1CC1 | c1ncn(C2CC2)n1 | 123.159 | 33.03 | 0.92142 | 3 | 0 |
49,040 | 2.40611 | 1.68009 | 1.2614 | 2.6984 | 80.39 | -0.2446 | -0.0208 | 0.2238 | 1,055.3088 | 0.160038 | -385.90413 | -385.896237 | -385.895293 | -385.936966 | 30.374 | O=CC12CCC1C=CC2 | O=CC12CC=CC1CC2 | false | CCC12CCCC1CC2 | C1=CC2CCC2C1 | 122.167 | 34.978 | 1.5416 | 1 | 0 |
72,932 | 2.64289 | 1.69684 | 1.43759 | 1.7246 | 80.87 | -0.239 | 0.0669 | 0.3059 | 1,022.6406 | 0.183565 | -387.039067 | -387.031265 | -387.030321 | -387.071225 | 31.498 | CC12CCC1C1OCC21 | CC12CCC1C1OCC12 | false | CC12CCC1C1CCC12 | C1CC2C1C1COC21 | 124.183 | 34.061 | 1.4313 | 1 | 0 |
65,028 | 2.64208 | 1.4453 | 1.19245 | 0.6832 | 77.79 | -0.2518 | 0.0622 | 0.314 | 1,130.0261 | 0.181055 | -424.188112 | -424.178869 | -424.177924 | -424.222077 | 35.573 | CC1(CC1)C1(O)COC1 | CC1(C2(O)COC2)CC1 | false | CC1(C2(C)CC2)CCC1 | C1CC1C1COC1 | 128.171 | 33.1098 | 0.5478 | 2 | 1 |
20,518 | 4.98243 | 1.59732 | 1.2186 | 0.5439 | 57.84 | -0.2685 | -0.0667 | 0.2018 | 903.3615 | 0.082256 | -414.657292 | -414.65016 | -414.649216 | -414.68921 | 24.69 | CC(=O)C1=CON=N1 | CC(=O)c1conn1 | false | CC(C)C1CCCC1 | c1conn1 | 112.088 | 24.3025 | 0.2722 | 4 | 0 |
125,694 | 3.39153 | 1.15207 | 0.86757 | 2.4917 | 71.02 | -0.2424 | -0.0145 | 0.2279 | 1,265.8838 | 0.113305 | -450.129683 | -450.121094 | -450.12015 | -450.164342 | 29.459 | CC1=NNN=C1OC=N | Cc1n[nH]nc1OC=N | false | CCCC1CCCC1C | c1cn[nH]n1 | 126.119 | 30.5314 | 0.09899 | 4 | 2 |
78,620 | 2.55311 | 1.65196 | 1.30148 | 3.6738 | 79.27 | -0.2321 | 0.0113 | 0.2434 | 1,051.3144 | 0.158356 | -385.872902 | -385.86461 | -385.863666 | -385.905339 | 32.294 | CC1C2C3C(C2=O)C13C | CC1C2C(=O)C3C2C13C | false | CC1C2C(C)C3(C)C1C23 | O=C1C2CC3C1C23 | 122.167 | 32.748 | 1.0873 | 1 | 0 |
125,112 | 2.33964 | 1.84655 | 1.04033 | 5.4835 | 75.46 | -0.2205 | -0.0252 | 0.1953 | 1,088.6455 | 0.125331 | -434.099299 | -434.091101 | -434.090157 | -434.131748 | 31.383 | CC1=C(O)C=NN=C1N | Cc1c(O)cnnc1N | false | CC1CCCC(C)C1C | c1ccnnc1 | 125.131 | 32.8462 | 0.07282 | 4 | 2 |
85,611 | 2.26545 | 1.74807 | 1.1727 | 4.2891 | 73.92 | -0.2506 | 0.0032 | 0.2538 | 1,079.0631 | 0.149016 | -439.125073 | -439.116714 | -439.11577 | -439.158671 | 31.28 | CC1NC(=O)OCC=C1 | CC1C=CCOC(=O)N1 | false | CC1CCCCC(C)C1 | O=C1NCC=CCO1 | 127.143 | 33.0857 | 0.6709 | 2 | 1 |
52,018 | 2.81888 | 0.8686 | 0.68818 | 3.4991 | 69.49 | -0.2727 | -0.0435 | 0.2292 | 1,524.2607 | 0.096196 | -436.636982 | -436.627297 | -436.626353 | -436.673151 | 32.259 | O=CCOC(C#C)C#N | C#CC(C#N)OCC=O | false | CCCCC(CC)CC | 123.111 | 30.25 | -0.27272 | 3 | 0 | |
9,487 | 2.92856 | 1.64921 | 1.54293 | 1.9303 | 73.71 | -0.2489 | 0.0278 | 0.2767 | 957.2722 | 0.151143 | -347.756837 | -347.748035 | -347.747091 | -347.790028 | 32.596 | CC1COC1(C)C#C | C#CC1(C)OCC1C | false | CCC1(C)CCC1C | C1COC1 | 110.156 | 32.354 | 1.0446 | 1 | 0 |
10,083 | 2.16226 | 1.59137 | 1.03574 | 3.2782 | 70.38 | -0.2605 | 0.0173 | 0.2777 | 1,182.6196 | 0.163704 | -402.197628 | -402.18804 | -402.187096 | -402.23283 | 33.435 | CCC(CO)OC=N | CCC(CO)OC=N | true | CCCC(CC)CC | 117.148 | 31.0335 | 0.38097 | 3 | 2 | |
94,392 | 3.07677 | 1.36803 | 1.2022 | 0.3432 | 71.33 | -0.2536 | 0.0169 | 0.2706 | 1,083.5791 | 0.148075 | -439.082801 | -439.074761 | -439.073817 | -439.115978 | 29.942 | CC1OCC11CN=CO1 | CC1OCC12CN=CO2 | false | CC1CCC12CCCC2 | C1=NCC2(COC2)O1 | 127.143 | 32.589 | 0.2024 | 3 | 0 |
122,760 | 5.28462 | 0.57215 | 0.52293 | 2.0979 | 81.12 | -0.277 | -0.0391 | 0.2379 | 2,085.7321 | 0.156139 | -423.026617 | -423.016156 | -423.015212 | -423.063551 | 36.08 | CCCCOC(=O)C#C | C#CC(=O)OCCCC | false | CCCCCC(C)CC | 126.155 | 34.7 | 0.9629 | 2 | 0 | |
52,809 | 1.97639 | 1.1143 | 0.80852 | 2.9954 | 80.57 | -0.2371 | -0.0201 | 0.217 | 1,449.1723 | 0.132038 | -421.795225 | -421.785176 | -421.784232 | -421.831703 | 35.041 | CC#CC1(O)CC1C=O | CC#CC1(O)CC1C=O | true | CCCC1(C)CC1CC | C1CC1 | 124.139 | 32.5708 | -0.0404 | 2 | 1 |
24,685 | 3.67087 | 1.55589 | 1.11068 | 1.4899 | 82.31 | -0.2075 | 0.0006 | 0.2081 | 1,058.59 | 0.140003 | -384.771147 | -384.764441 | -384.763496 | -384.802325 | 26.833 | C1CC2=CC=CC=C2O1 | c1ccc2c(c1)CCO2 | false | C1CCC2CCCC2C1 | c1ccc2c(c1)CCO2 | 120.151 | 35.641 | 1.6215 | 1 | 0 |
13,830 | 4.60448 | 1.46729 | 1.13503 | 4.0785 | 70.47 | -0.1977 | -0.0045 | 0.1933 | 1,011.1558 | 0.132784 | -379.967039 | -379.959375 | -379.958431 | -379.99911 | 28.501 | NC(=O)C1=CNCC1 | NC(=O)C1=CNCC1 | true | CC(C)C1CCCC1 | C1=CNCC1 | 112.132 | 29.8971 | -0.6511 | 2 | 2 |
18,091 | 3.98736 | 2.38013 | 1.75027 | 1.7996 | 64.8 | -0.247 | 0.0088 | 0.2557 | 743.443 | 0.122305 | -362.69047 | -362.684619 | -362.683675 | -362.720553 | 22.903 | C1C=CC2N=COC12 | C1=CC2N=COC2C1 | false | C1CC2CCCC2C1 | C1=CC2N=COC2C1 | 109.128 | 30.91 | 0.742 | 2 | 0 |
20,196 | 3.63996 | 3.15874 | 2.37541 | 1.9896 | 64.4 | -0.2411 | -0.014 | 0.2271 | 623.7316 | 0.110574 | -341.559913 | -341.554708 | -341.553764 | -341.588787 | 21.673 | C1=CC2N=CN3C1C23 | C1=CC2C3C1N=CN23 | false | C1CC2C3CCC1C23 | C1=CC2C3C1N=CN23 | 106.128 | 30.835 | 0.0195 | 2 | 0 |
96,754 | 3.31388 | 0.80674 | 0.65404 | 3.4598 | 76.87 | -0.2607 | -0.0356 | 0.2251 | 1,630.246 | 0.11934 | -437.851084 | -437.840845 | -437.839901 | -437.888205 | 34.226 | CN=C(OCC=O)C#C | C#CC(=NC)OCC=O | false | CCCCC(CC)CC | 125.127 | 34.208 | -0.1366 | 3 | 0 | |
17,420 | 2.96379 | 2.74961 | 1.85554 | 4.2372 | 64 | -0.2441 | 0.0045 | 0.2486 | 748.0975 | 0.118883 | -362.62629 | -362.61962 | -362.618675 | -362.656884 | 25.669 | CC12CC3C1N3C2=O | CC12CC3C1N3C2=O | true | CC1C2C3CC1(C)C32 | O=C1C2CC3C2N13 | 109.128 | 27.146 | -0.0106 | 1 | 0 |
39,162 | 3.17663 | 1.77031 | 1.29916 | 1.7197 | 74.92 | -0.2088 | 0.0054 | 0.2142 | 966.2838 | 0.137237 | -421.796004 | -421.789079 | -421.788135 | -421.827244 | 27.723 | C1C2OCC3=CCOC123 | C1=C2COC3CC23OC1 | false | C1CC2CCC3CC23C1 | C1=C2COC3CC23OC1 | 124.139 | 31.123 | 0.4843 | 2 | 0 |
24,211 | 4.11706 | 1.67685 | 1.43876 | 2.8038 | 78.43 | -0.1947 | 0.0391 | 0.2338 | 917.153 | 0.140014 | -380.833487 | -380.827247 | -380.826302 | -380.864635 | 25.89 | C1C2CN1C1=CC=CN21 | c1cc2n(c1)C1CN2C1 | false | C1CC2C3CC(C3)C2C1 | c1cc2n(c1)C1CN2C1 | 120.155 | 35.682 | 0.8628 | 2 | 0 |
22,680 | 2.40774 | 1.24132 | 0.99887 | 1.2955 | 79.69 | -0.23 | -0.0448 | 0.1852 | 1,231.203 | 0.133652 | -417.888105 | -417.878824 | -417.87788 | -417.922761 | 33.887 | ON=C(CN1CC1)C#C | C#CC(CN1CC1)=NO | false | CCC(CC)CC1CC1 | C1CN1 | 124.143 | 34.4945 | -0.2346 | 3 | 1 |
23,680 | 4.02136 | 1.96347 | 1.31931 | 2.7408 | 54.62 | -0.2647 | -0.0406 | 0.2241 | 810.5374 | 0.074182 | -438.75726 | -438.751526 | -438.750582 | -438.78725 | 21.713 | OC1=NC=CC(F)=N1 | Oc1nccc(F)n1 | false | CC1CCCC(C)C1 | c1cncnc1 | 114.079 | 23.6548 | 0.3213 | 3 | 1 |
38,988 | 2.86933 | 1.64478 | 1.20332 | 1.9201 | 81.65 | -0.2261 | 0.0781 | 0.3042 | 1,080.7312 | 0.185294 | -387.071299 | -387.063923 | -387.062979 | -387.102801 | 30.626 | C1C2OC3CCCCC123 | C1CCC23CC2OC3C1 | false | C1CCC23CC2CC3C1 | C1CCC23CC2OC3C1 | 124.183 | 34.179 | 1.7179 | 1 | 0 |
131,184 | 3.49656 | 1.14486 | 0.87643 | 4.5263 | 58.86 | -0.2432 | -0.0153 | 0.2278 | 1,190.582 | 0.077344 | -505.944233 | -505.936483 | -505.935538 | -505.97737 | 27.093 | OC1=C(OC=O)N=NN1 | O=COc1nn[nH]c1O | false | CCCC1CCCC1C | c1c[nH]nn1 | 129.075 | 24.7395 | -0.9545 | 5 | 2 |
88,121 | 2.48353 | 1.548 | 1.15385 | 1.9673 | 77.28 | -0.234 | -0.0208 | 0.2133 | 1,125.2072 | 0.158519 | -423.044092 | -423.035483 | -423.034539 | -423.077425 | 32.415 | CC1CC11OCCC1=O | CC1CC12OCCC2=O | false | CC1CCCC12CC2C | O=C1CCOC12CC2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
79,928 | 2.51325 | 1.59893 | 1.30398 | 0.8359 | 72.42 | -0.2332 | 0.0193 | 0.2525 | 1,061.3644 | 0.146036 | -439.092177 | -439.083137 | -439.082193 | -439.125768 | 33.171 | CC1=NC2C(O)C2(C)O1 | CC1=NC2C(O)C2(C)O1 | true | CC1CC2C(C)C2(C)C1 | C1=NC2CC2O1 | 127.143 | 32.3938 | -0.0632 | 3 | 1 |
20,961 | 7.43886 | 1.16616 | 1.02099 | 1.7452 | 63.79 | -0.2492 | 0.0002 | 0.2494 | 1,118.2572 | 0.118981 | -399.791933 | -399.78456 | -399.783616 | -399.824189 | 26.414 | CCOC1=NOC=C1 | CCOc1ccon1 | false | CCCC1CCCC1 | c1cnoc1 | 113.116 | 27.672 | 1.0733 | 3 | 0 |
109,453 | 2.39869 | 1.49694 | 1.02441 | 1.7766 | 74.82 | -0.2529 | 0.0155 | 0.2684 | 1,188.2968 | 0.146133 | -439.049983 | -439.041175 | -439.040231 | -439.083743 | 32.392 | COC1C(=N)OC11CC1 | COC1C(=N)OC12CC2 | false | CCC1C(C)CC12CC2 | N=C1CC2(CC2)O1 | 127.143 | 31.5737 | 0.54147 | 3 | 1 |
23,521 | 2.74781 | 1.28583 | 1.03225 | 0.2948 | 81.65 | -0.226 | 0.0241 | 0.2501 | 1,220.8163 | 0.157472 | -419.079505 | -419.070518 | -419.069573 | -419.112798 | 34.242 | CC1C2N(C)C1C2=NO | CC1C2C(=NO)C1N2C | false | CCC1C2C(C)C1C2C | N=C1C2CC1N2 | 126.159 | 33.7245 | 0.1489 | 3 | 1 |
129,862 | 5.40019 | 1.27622 | 1.03805 | 2.7404 | 70.25 | -0.209 | 0.0131 | 0.2221 | 1,066.8428 | 0.104197 | -432.878573 | -432.871515 | -432.87057 | -432.910014 | 27.062 | NC1=CC2=C(NN=C2)O1 | Nc1cc2cn[nH]c2o1 | false | CC1CC2CCCC2C1 | c1cc2cn[nH]c2o1 | 123.115 | 32.7721 | 0.7381 | 3 | 2 |
36,712 | 4.2964 | 0.78209 | 0.75269 | 4.3946 | 81.51 | -0.2421 | 0.015 | 0.257 | 1,533.6494 | 0.160646 | -382.080896 | -382.07221 | -382.071266 | -382.115339 | 31.923 | N#CCNC1CC=CC1 | N#CCNC1CC=CC1 | true | CCCCC1CCCC1 | C1=CCCC1 | 122.171 | 35.7777 | 0.81818 | 2 | 1 |
3,052 | 7.3142 | 1.34198 | 1.22071 | 4.173 | 58.5 | -0.2751 | 0.0098 | 0.285 | 953.5294 | 0.124445 | -345.660642 | -345.653359 | -345.652414 | -345.692918 | 25.215 | O=COCC1CC1 | O=COCC1CC1 | true | CCCCC1CC1 | C1CC1 | 100.117 | 24.74 | 0.5694 | 2 | 0 |
3,828 | 5.79953 | 2.91568 | 1.94024 | 5.0574 | 57.66 | -0.2265 | -0.0571 | 0.1694 | 601.2928 | 0.080801 | -335.586914 | -335.581394 | -335.58045 | -335.616406 | 20.321 | N=C1C=CNN=N1 | N=c1cc[nH]nn1 | false | CC1CCCCC1 | N=c1cc[nH]nn1 | 96.093 | 22.2374 | -0.71583 | 3 | 2 |
122,134 | 1.89565 | 1.03654 | 0.7664 | 1.6119 | 78.94 | -0.2566 | 0.0619 | 0.3186 | 1,584.158 | 0.203475 | -462.550427 | -462.539198 | -462.538253 | -462.588139 | 39.71 | CCC(CO)OCCO | CCC(CO)OCCO | true | CCCCC(CC)CC | 134.175 | 34.2026 | -0.2338 | 3 | 2 | |
61,268 | 4.75273 | 0.80578 | 0.77126 | 1.9617 | 77.22 | -0.2491 | 0.0417 | 0.2908 | 1,492.699 | 0.156952 | -422.960436 | -422.950693 | -422.949749 | -422.995938 | 34.854 | OC(CC#C)C1COC1 | C#CCC(O)C1COC1 | false | CCCC(C)C1CCC1 | C1COC1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
55,105 | 4.51371 | 0.88628 | 0.84946 | 3.4011 | 80.86 | -0.2415 | 0.0297 | 0.2712 | 1,422.2673 | 0.170804 | -403.161267 | -403.151941 | -403.150997 | -403.196712 | 34.468 | NC(=O)C1CC2(CC2)C1 | NC(=O)C1CC2(CC2)C1 | true | CC(C)C1CC2(CC2)C1 | C1CC2(C1)CC2 | 125.171 | 33.5854 | 0.6619 | 1 | 1 |
38,758 | 2.41686 | 2.27872 | 1.85541 | 2.4959 | 72.7 | -0.2508 | 0.0781 | 0.3289 | 857.5774 | 0.163698 | -423.0344 | -423.028213 | -423.027269 | -423.064576 | 26.768 | C1C2COC3CC2C1O3 | C1OC2CC3C1CC3O2 | false | C1CC2CC3CC1CC23 | C1OC2CC3C1CC3O2 | 126.155 | 30.827 | 0.7677 | 2 | 0 |
103,776 | 3.27265 | 1.09796 | 0.99048 | 2.3429 | 79.56 | -0.2197 | 0.065 | 0.2847 | 1,307.4631 | 0.180156 | -424.187266 | -424.177526 | -424.176582 | -424.221927 | 36.202 | CCC1(O)CC11CCO1 | CCC1(O)CC12CCO2 | false | CCC1(C)CC12CCC2 | C1CC2(CC2)O1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
81,840 | 2.25215 | 1.57033 | 1.19591 | 2.6989 | 83.17 | -0.2347 | -0.0218 | 0.2128 | 1,149.4381 | 0.18075 | -387.0789 | -387.069443 | -387.068499 | -387.113042 | 35.267 | CC1C2CC2(C)C1C=O | CC1C(C=O)C2(C)CC12 | false | CCC1C(C)C2CC12C | C1CC2CC12 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
106,267 | 2.96516 | 1.25325 | 1.08195 | 1.7163 | 75.89 | -0.237 | 0.0083 | 0.2453 | 1,191.2722 | 0.157531 | -423.002846 | -422.993556 | -422.992612 | -423.037118 | 34.143 | CCC12CC(O)(C1)C2=O | CCC12CC(O)(C1)C2=O | true | CCC12CC(C)(C1)C2C | O=C1C2CC1C2 | 126.155 | 31.9148 | 0.4904 | 2 | 1 |
11,987 | 2.6516 | 2.13731 | 1.77017 | 1.3948 | 67.08 | -0.2474 | 0.0727 | 0.3202 | 850.7428 | 0.152425 | -384.90716 | -384.899012 | -384.898068 | -384.938893 | 31.767 | CC1(O)C2CC2C1O | CC1(O)C(O)C2CC21 | false | CC1C2CC2C1(C)C | C1CC2CC12 | 114.144 | 28.2276 | -0.252 | 2 | 2 |
25,975 | 4.31758 | 1.01668 | 0.86831 | 3.3892 | 75.72 | -0.1917 | 0.0202 | 0.2119 | 1,305.6389 | 0.137871 | -418.085431 | -418.076973 | -418.076029 | -418.119387 | 31.46 | NC(=O)CC1=CC=CN1 | NC(=O)Cc1ccc[nH]1 | false | CC(C)CC1CCCC1 | c1cc[nH]c1 | 124.143 | 33.6911 | 0.0425 | 1 | 2 |
20,547 | 4.51425 | 1.41139 | 1.40447 | 1.924 | 65.54 | -0.2853 | -0.0238 | 0.2615 | 959.1189 | 0.131839 | -376.100937 | -376.093268 | -376.092324 | -376.133632 | 27.416 | CC(C)C1=NNN=N1 | CC(C)c1nn[nH]n1 | false | CC(C)C1CCCC1 | c1nn[nH]n1 | 112.136 | 28.2667 | 0.3231 | 3 | 1 |
117,973 | 2.97054 | 0.76442 | 0.63839 | 0.679 | 69.41 | -0.268 | -0.0429 | 0.225 | 1,703.7545 | 0.155948 | -497.301881 | -497.291263 | -497.290318 | -497.338759 | 37.035 | OCCC(O)C(=O)CO | O=C(CO)C(O)CCO | false | CCCC(C)C(C)CC | 134.131 | 29.8024 | -1.7089 | 4 | 3 | |
88,242 | 3.40489 | 0.73728 | 0.63881 | 3.9931 | 86.37 | -0.2495 | 0.0195 | 0.2689 | 1,729.463 | 0.146344 | -364.789996 | -364.780261 | -364.779317 | -364.827081 | 34.182 | CC1CC1C#CCC#N | CC1CC1C#CCC#N | true | CCCCCC1CC1C | C1CC1 | 119.167 | 35.277 | 1.55948 | 1 | 0 |
88,977 | 3.28539 | 0.84392 | 0.75285 | 1.0813 | 90.55 | -0.2191 | 0.0859 | 0.305 | 1,640.7014 | 0.216369 | -368.371179 | -368.360977 | -368.360033 | -368.406952 | 37.987 | CC1CC1CN1CC1C | CC1CC1CN1CC1C | true | CC1CC1CC1CC1C | C1CC1CN1CC1 | 125.215 | 38.306 | 1.3465 | 1 | 0 |
130,680 | 3.18956 | 1.35984 | 0.95436 | 1.6814 | 67.16 | -0.2291 | -0.0928 | 0.1363 | 1,082.2608 | 0.066523 | -484.907079 | -484.899633 | -484.898689 | -484.939397 | 26.607 | O=C1NC2=C(N1)N=NO2 | O=c1[nH]c2nnoc2[nH]1 | false | CC1CC2CCCC2C1 | O=c1[nH]c2nnoc2[nH]1 | 126.075 | 26.7754 | -0.7608 | 4 | 2 |
13,115 | 4.06765 | 1.25925 | 1.02645 | 2.1001 | 69.75 | -0.2254 | -0.0247 | 0.2007 | 1,174.0279 | 0.151786 | -384.940913 | -384.93225 | -384.931306 | -384.974855 | 30.68 | CCOC1CCC1=O | CCOC1CCC1=O | true | CCCC1CCC1C | O=C1CCC1 | 114.144 | 29.655 | 0.7544 | 2 | 0 |
10,573 | 2.66996 | 1.94475 | 1.32808 | 4.5355 | 64.51 | -0.2992 | -0.0324 | 0.2667 | 912.5017 | 0.095021 | -357.636796 | -357.628988 | -357.628044 | -357.668971 | 27.531 | CC1NC1(C#N)C#N | CC1NC1(C#N)C#N | true | CCC1(CC)CC1C | C1CN1 | 107.116 | 26.5547 | -0.23594 | 3 | 1 |
40,347 | 3.55679 | 1.36406 | 1.31219 | 2.4599 | 75.72 | -0.2304 | 0.0772 | 0.3075 | 1,037.1828 | 0.148993 | -401.842399 | -401.835253 | -401.834309 | -401.87433 | 28.083 | C1OC1C12C3CN1CC23 | C1OC1C12C3CN1CC32 | false | C1CC1C12C3CC1C2C3 | C1OC1C12C3CN1CC32 | 123.155 | 31.024 | -0.3008 | 2 | 0 |
43,514 | 2.69321 | 1.47459 | 1.03978 | 1.3147 | 67.61 | -0.2702 | -0.0183 | 0.2519 | 1,084.7812 | 0.089171 | -452.76103 | -452.753293 | -452.752349 | -452.79379 | 28.515 | N=C1NC(=O)C(O1)C#C | C#CC1OC(=N)NC1=O | false | CCC1CC(C)CC1C | N=C1NC(=O)CO1 | 124.099 | 29.5754 | -0.93063 | 3 | 2 |
17,126 | 6.66103 | 1.1576 | 1.05567 | 4.348 | 65.6 | -0.2697 | 0.0144 | 0.2841 | 1,096.9899 | 0.130801 | -383.75649 | -383.749254 | -383.74831 | -383.788561 | 26.803 | O=C1CC(O1)C1CC1 | O=C1CC(C2CC2)O1 | false | CC1CC(C2CC2)C1 | O=C1CC(C2CC2)O1 | 112.128 | 27.221 | 0.7119 | 2 | 0 |
113,380 | 1.93983 | 1.11272 | 0.81076 | 1.4481 | 90.17 | -0.247 | 0.0758 | 0.3228 | 1,572.4296 | 0.226999 | -389.482585 | -389.471262 | -389.470318 | -389.519395 | 41.239 | CCC1CC1(CC)CO | CCC1CC1(CC)CO | true | CCC1CC1(CC)CC | C1CC1 | 128.215 | 38.2078 | 1.805 | 1 | 1 |
74,969 | 2.50713 | 1.66419 | 1.44393 | 3.0508 | 73.97 | -0.228 | -0.0105 | 0.2175 | 989.5073 | 0.136684 | -421.841062 | -421.833562 | -421.832618 | -421.872907 | 29.1 | CC1=CC2OCC1C2=O | CC1=CC2OCC1C2=O | true | CC1CC2CCC1C2C | O=C1C2C=CC1OC2 | 124.139 | 31.994 | 0.5304 | 2 | 0 |
121,480 | 5.21247 | 0.59112 | 0.5572 | 4.5798 | 84.43 | -0.2265 | 0.0099 | 0.2363 | 2,027.1658 | 0.168379 | -440.262303 | -440.252177 | -440.251233 | -440.298985 | 35.924 | CCOC=NC1CC1O | CCOC=NC1CC1O | true | CCCCCC1CC1C | C1CC1 | 129.159 | 34.5298 | 0.1844 | 3 | 1 |
95,032 | 2.45093 | 2.04274 | 1.48337 | 2.9616 | 69.36 | -0.2318 | 0.0632 | 0.295 | 923.5821 | 0.150473 | -439.029718 | -439.022731 | -439.021787 | -439.06104 | 28.43 | OC1COC2C3NC3C12 | OC1COC2C3NC3C12 | true | CC1CCC2C3CC3C12 | C1CC2C3NC3C2O1 | 127.143 | 29.9485 | -1.2837 | 3 | 2 |
73,999 | 3.02462 | 2.12523 | 1.64114 | 1.4644 | 81.82 | -0.1908 | -0.0101 | 0.1807 | 871.5265 | 0.148679 | -364.699823 | -364.692969 | -364.692025 | -364.730656 | 28.361 | CC1=C2CN3C4C(C14)C23 | CC1=C2CN3C2C2C1C23 | false | CC1C2CC3C2C2C1C32 | C1=C2CN3C2C2C1C23 | 119.167 | 33.962 | 0.6289 | 1 | 0 |
50,571 | 3.33332 | 1.31998 | 1.13201 | 4.1553 | 80.22 | -0.2312 | 0.0353 | 0.2666 | 1,129.3111 | 0.174398 | -403.171659 | -403.164103 | -403.163159 | -403.203945 | 29.931 | O=CN1CCC2CC1C2 | O=CN1CCC2CC1C2 | true | CCC1CCC2CC1C2 | C1CC2CC(C2)N1 | 125.171 | 33.899 | 0.6271 | 1 | 0 |
85,865 | 2.05011 | 1.51254 | 1.21187 | 0.1475 | 92.47 | -0.259 | 0.0823 | 0.3413 | 1,237.1326 | 0.227335 | -352.347236 | -352.33715 | -352.336205 | -352.381428 | 39.687 | CC1CC(C)(C)C11CC1 | CC1CC(C)(C)C12CC2 | false | CC1CC(C)(C)C12CC2 | C1CC2(C1)CC2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
110,894 | 2.90372 | 1.52953 | 1.20834 | 2.7849 | 68.52 | -0.2218 | -0.0294 | 0.1924 | 1,053.0302 | 0.135529 | -458.929648 | -458.921728 | -458.920783 | -458.962355 | 29.503 | COC1C2CC(O2)C1=O | COC1C(=O)C2CC1O2 | false | CCC1C2CC(C2)C1C | O=C1CC2CC1O2 | 128.127 | 29.082 | -0.2584 | 3 | 0 |
63,144 | 2.18421 | 1.91272 | 1.53338 | 1.3051 | 83.19 | -0.2547 | 0.0654 | 0.3201 | 1,025.8645 | 0.208546 | -388.318881 | -388.310685 | -388.309741 | -388.350663 | 34.368 | CC1(O)C2CCC1CC2 | CC1(O)C2CCC1CC2 | true | CC1(C)C2CCC1CC2 | C1CC2CCC1C2 | 126.199 | 36.0718 | 1.5574 | 1 | 1 |
7,204 | 3.78919 | 0.94863 | 0.79304 | 1.6707 | 69.4 | -0.2546 | 0.0764 | 0.331 | 1,470.7195 | 0.17434 | -423.248914 | -423.238748 | -423.237804 | -423.284704 | 34.666 | COCC(O)COC | COCC(O)COC | true | CCCC(C)CCC | 120.148 | 29.7588 | -0.3599 | 3 | 1 | |
73,337 | 2.3483 | 1.95677 | 1.58077 | 4.27 | 74.34 | -0.2342 | 0.001 | 0.2352 | 941.5575 | 0.148729 | -401.950182 | -401.942624 | -401.941679 | -401.981917 | 29.718 | CC12CCC3C1N3C2=O | CC12CCC3C1N3C2=O | true | CC1C2C3CCC1(C)C32 | O=C1C2CCC3C2N13 | 123.155 | 31.763 | 0.3795 | 1 | 0 |
88,297 | 4.01237 | 0.98512 | 0.90708 | 3.0995 | 76.39 | -0.2473 | -0.037 | 0.2103 | 1,315.4973 | 0.147738 | -439.061658 | -439.053238 | -439.052293 | -439.095226 | 31.758 | OC1CC1C(=O)C1CN1 | O=C(C1CN1)C1CC1O | false | CC1CC1C(C)C1CC1 | O=C(C1CC1)C1CN1 | 127.143 | 30.9115 | -1.0919 | 3 | 2 |
16,637 | 3.24887 | 2.34023 | 1.58969 | 3.3638 | 60.42 | -0.2447 | 0.011 | 0.2557 | 792.5521 | 0.120859 | -399.822635 | -399.81596 | -399.815016 | -399.853422 | 26.029 | OC1C2CC2NC1=O | O=C1NC2CC2C1O | false | CC1CC2CC2C1C | O=C1CC2CC2N1 | 113.116 | 26.0445 | -1.1344 | 2 | 2 |
100,611 | 2.49989 | 1.14789 | 0.81291 | 5.2889 | 64.08 | -0.26 | -0.0398 | 0.2201 | 1,332.6015 | 0.122836 | -512.200292 | -512.190985 | -512.190041 | -512.234962 | 32.864 | OCC(O)C(=O)NC=O | O=CNC(=O)C(O)CO | false | CCCC(C)C(C)CC | 133.103 | 27.2993 | -2.3878 | 4 | 3 | |
120,633 | 4.50694 | 0.66746 | 0.64084 | 1.2976 | 90.56 | -0.2495 | 0.0708 | 0.3203 | 1,917.6054 | 0.226481 | -389.49031 | -389.479056 | -389.478112 | -389.52693 | 41.392 | CCCC1CC1(O)CC | CCCC1CC1(O)CC | true | CCCC1CC1(C)CC | C1CC1 | 128.215 | 38.2558 | 1.9475 | 1 | 1 |
15,189 | 8.87107 | 0.67342 | 0.65781 | 1.1952 | 73.33 | -0.252 | 0.092 | 0.344 | 1,738.5981 | 0.175136 | -386.111552 | -386.102116 | -386.101171 | -386.146889 | 32.517 | CCOCCC1CO1 | CCOCCC1CO1 | true | CCCCCC1CC1 | C1CO1 | 116.16 | 30.85 | 0.8118 | 2 | 0 |
127,274 | 3.37964 | 1.18634 | 0.90954 | 1.4529 | 77.26 | -0.1934 | 0.0272 | 0.2206 | 1,280.2945 | 0.149724 | -435.280402 | -435.271568 | -435.270624 | -435.314258 | 32.501 | CN1C=C([O-])C(C[NH3+])=N1 | Cn1cc([O-])c(C[NH3+])n1 | false | CCC1CC(C)CC1C | c1cn[nH]c1 | 127.147 | 29.2461 | -1.7644 | 3 | 1 |
85,778 | 2.89638 | 1.21147 | 0.96819 | 2.6699 | 75.48 | -0.2448 | -0.02 | 0.2249 | 1,256.7575 | 0.145755 | -439.132513 | -439.122863 | -439.121919 | -439.167781 | 33.361 | CN1CC(C(C)=O)C1=O | CC(=O)C1CN(C)C1=O | false | CC(C)C1CC(C)C1C | O=C1CCN1 | 127.143 | 31.808 | -0.3364 | 2 | 0 |
130,071 | 4.65396 | 0.84162 | 0.75665 | 1.4536 | 72.5 | -0.212 | 0.0073 | 0.2194 | 1,478.3147 | 0.137505 | -451.320265 | -451.311254 | -451.31031 | -451.355143 | 31.92 | NC1=NN(CCO)N=C1 | Nc1cnn(CCO)n1 | false | CCCC1CCC(C)C1 | c1cn[nH]n1 | 128.135 | 31.5202 | -1.1474 | 5 | 2 |
94,202 | 2.75258 | 1.20419 | 1.09019 | 1.557 | 78.14 | -0.2466 | 0.0836 | 0.3302 | 1,228.7626 | 0.180891 | -424.186839 | -424.177406 | -424.176461 | -424.221597 | 34.921 | CC1OCC1(C)C1CO1 | CC1OCC1(C)C1CO1 | true | CC1CCC1(C)C1CC1 | C1OCC1C1CO1 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
110,847 | 2.70044 | 1.50838 | 1.2762 | 0.7192 | 72.47 | -0.2303 | 0.0234 | 0.2537 | 1,072.628 | 0.147125 | -439.073099 | -439.064637 | -439.063693 | -439.106322 | 31.177 | COC1C2OC(C)=NC12 | COC1C2N=C(C)OC21 | false | CCC1C2CC(C)CC12 | C1=NC2CC2O1 | 127.143 | 32.567 | 0.2008 | 3 | 0 |
102,778 | 2.34566 | 1.30908 | 0.9054 | 2.7748 | 71.59 | -0.2402 | 0.0172 | 0.2574 | 1,306.5843 | 0.160321 | -456.388451 | -456.379312 | -456.378368 | -456.422887 | 33.665 | CCC(NC=[NH2+])C([O-])=O | CCC(NC=[NH2+])C(=O)[O-] | false | CCCC(CC)C(C)C | 130.147 | 30.2111 | -3.1081 | 2 | 2 | |
127,896 | 2.45424 | 1.60232 | 0.98108 | 1.7423 | 81.46 | -0.2328 | -0.0757 | 0.1571 | 1,166.6746 | 0.121571 | -434.022724 | -434.013804 | -434.01286 | -434.056555 | 31.902 | CN=C1N=NOC=C1C | CN=c1nnocc1C | false | CCC1CCCCC1C | N=c1cconn1 | 125.131 | 30.522 | -0.09148 | 4 | 0 |
14,370 | 4.25048 | 2.14391 | 1.87491 | 1.3466 | 67.95 | -0.228 | 0.0658 | 0.2938 | 758.0481 | 0.145097 | -363.748452 | -363.742449 | -363.741504 | -363.778443 | 24.476 | C1N2CC11COCC21 | C1OCC23CN(C2)C13 | false | C1CC2C3CC2(C1)C3 | C1OCC23CN(C2)C13 | 111.144 | 28.613 | -0.2992 | 2 | 0 |
10,747 | 3.05786 | 1.66439 | 1.41135 | 3.151 | 68.33 | -0.299 | 0.016 | 0.315 | 951.9988 | 0.140504 | -363.862205 | -363.853582 | -363.852638 | -363.895024 | 31.901 | CC(O)(C#N)C1CC1 | CC(O)(C#N)C1CC1 | true | CCC(C)(C)C1CC1 | C1CC1 | 111.144 | 28.9608 | 0.67098 | 2 | 1 |
474 | 3.86929 | 3.62098 | 2.67648 | 1.3139 | 56.45 | -0.2441 | 0.0725 | 0.3165 | 589.5057 | 0.141848 | -271.61858 | -271.611272 | -271.610327 | -271.649185 | 26.227 | CC1C(C)C1O | CC1C(C)C1O | true | CC1C(C)C1C | C1CC1 | 86.134 | 24.3348 | 0.6331 | 1 | 1 |
30,384 | 3.8421 | 1.123 | 0.87845 | 5.7456 | 89.22 | -0.1951 | -0.01 | 0.1851 | 1,326.8231 | 0.148457 | -398.172534 | -398.163594 | -398.16265 | -398.206496 | 32.485 | CN=C1C=C(C)NC=N1 | CN=c1cc(C)[nH]cn1 | false | CCC1CCCC(C)C1 | N=c1cc[nH]cn1 | 123.159 | 34.8117 | 0.24862 | 2 | 1 |
67,401 | 2.70566 | 1.52955 | 1.28103 | 4.5896 | 81.85 | -0.2581 | 0.0232 | 0.2813 | 1,052.4656 | 0.148741 | -364.790526 | -364.78272 | -364.781776 | -364.822644 | 30.377 | CC12C3CC1CC23C#N | CC12C3CC1C2(C#N)C3 | false | CCC12CC3CC1C32C | C1C2CC3C1C23 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
11,808 | 3.42434 | 1.81747 | 1.38971 | 2.4176 | 65.6 | -0.2441 | -0.0291 | 0.215 | 901.1735 | 0.128984 | -383.724546 | -383.716734 | -383.715789 | -383.75683 | 28.972 | OC1C(=O)CC11CC1 | O=C1CC2(CC2)C1O | false | CC1CC2(CC2)C1C | O=C1CC2(CC2)C1 | 112.128 | 27.2978 | 0.1003 | 2 | 1 |
47,711 | 2.31498 | 1.66948 | 1.00546 | 5.6281 | 67.36 | -0.2527 | 0.0132 | 0.2659 | 1,116.3588 | 0.1282 | -471.289932 | -471.281905 | -471.28096 | -471.32363 | 29.419 | O=C1NCCNC(=O)N1 | O=C1NCCNC(=O)N1 | true | CC1CCCCC(C)C1 | O=C1NCCNC(=O)N1 | 129.119 | 29.9331 | -0.9912 | 2 | 3 |
41,587 | 3.69637 | 1.55905 | 1.34319 | 3.5759 | 73.05 | -0.2219 | 0.0098 | 0.2317 | 970.5964 | 0.138998 | -417.95407 | -417.947358 | -417.946414 | -417.985277 | 26.295 | C1OC2C1N1CCN=C21 | C1CN2C(=N1)C1OCC12 | false | C1CC2C(C1)C1CCC21 | C1CN2C(=N1)C1OCC12 | 124.143 | 32.536 | -0.5185 | 3 | 0 |
127,568 | 3.28515 | 1.45954 | 1.01697 | 1.6422 | 73.76 | -0.2387 | -0.0599 | 0.1789 | 1,098.5733 | 0.114496 | -450.161843 | -450.154 | -450.153056 | -450.194391 | 29.086 | CN1N=CC(=O)NC1=N | Cn1ncc(=O)[nH]c1=N | false | CC1CCC(C)C(C)C1 | N=c1[nH]ncc(=O)[nH]1 | 126.119 | 29.6834 | -1.41213 | 4 | 2 |
28,013 | 4.98389 | 1.00175 | 0.87607 | 3.1831 | 79.33 | -0.1816 | 0.0346 | 0.2162 | 1,323.8106 | 0.150019 | -398.146268 | -398.13808 | -398.137136 | -398.179382 | 31.249 | NC1=CN(C=N1)C1CC1 | Nc1cn(C2CC2)cn1 | false | CC1CCC(C2CC2)C1 | c1cn(C2CC2)cn1 | 123.159 | 34.9104 | 0.8002 | 3 | 1 |
22,477 | 3.17779 | 0.68659 | 0.58953 | 1.2894 | 85.17 | -0.2272 | -0.0241 | 0.2031 | 1,861.6273 | 0.144357 | -439.008628 | -438.997812 | -438.996868 | -439.046822 | 36.899 | CCC(=NO)C#CCO | CCC(C#CCO)=NO | false | CCCCC(CC)CC | 127.143 | 34.3743 | 0.2223 | 3 | 2 | |
57,740 | 2.69758 | 1.10507 | 0.84158 | 4.3766 | 69.94 | -0.2277 | -0.0378 | 0.1899 | 1,320.525 | 0.12199 | -471.225617 | -471.215957 | -471.215013 | -471.260526 | 34.286 | NC(N)=NC(C=O)C=O | NC(N)=NC(C=O)C=O | true | CCC(CC)CC(C)C | 129.119 | 31.7258 | -1.9738 | 3 | 2 | |
62,749 | 2.48974 | 1.56006 | 1.26309 | 2.9507 | 74.07 | -0.246 | 0.0197 | 0.2657 | 1,065.0803 | 0.145125 | -439.05879 | -439.049634 | -439.04869 | -439.092026 | 34.537 | CC1(O)C2OC(=N)C12C | CC1(O)C2OC(=N)C21C | false | CC1CC2C(C)(C)C12C | N=C1OC2CC12 | 127.143 | 31.3305 | 0.13337 | 3 | 2 |
106,928 | 4.05741 | 1.0991 | 0.98139 | 4.0224 | 75.72 | -0.2423 | 0.0153 | 0.2575 | 1,244.6498 | 0.160924 | -419.233389 | -419.22486 | -419.223915 | -419.266727 | 32.183 | CCC12CNC(=O)C1N2 | CCC12CNC(=O)C1N2 | true | CCC12CCC(C)C1C2 | O=C1NCC2NC12 | 126.159 | 32.9554 | -0.7632 | 2 | 2 |
75,716 | 2.12621 | 1.64426 | 1.30784 | 3.1927 | 75.19 | -0.2334 | -0.0184 | 0.215 | 1,075.1353 | 0.157414 | -423.020751 | -423.011768 | -423.010823 | -423.054536 | 33.754 | CC1C(=O)C2CCC12O | CC1C(=O)C2CCC12O | true | CC1C(C)C2(C)CCC12 | O=C1CC2CCC12 | 126.155 | 31.8448 | 0.3463 | 2 | 1 |
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