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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
45,198 | 3.39766 | 1.58111 | 1.33597 | 1.9032 | 72.94 | -0.2441 | -0.0269 | 0.2172 | 962.4965 | 0.137402 | -421.77485 | -421.768258 | -421.767314 | -421.80565 | 27.409 | O=C1CC2OC3CC12C3 | O=C1CC2OC3CC12C3 | true | CC1CC2CC3CC12C3 | O=C1CC2OC3CC12C3 | 124.139 | 29.952 | 0.5068 | 2 | 0 |
133,411 | 3.13397 | 1.41521 | 0.97495 | 1.3921 | 58.9 | -0.255 | -0.0868 | 0.1681 | 1,048.1327 | 0.063785 | -537.899869 | -537.892895 | -537.891951 | -537.931717 | 25.781 | FC1=CC(=N)ON=C1F | N=c1cc(F)c(F)no1 | false | CC1CCC(C)C(C)C1 | N=c1cccno1 | 132.069 | 22.2737 | 0.43227 | 3 | 1 |
28,185 | 5.35908 | 1.32991 | 1.06993 | 6.0685 | 70.51 | -0.1834 | 0.0325 | 0.2159 | 1,039.0524 | 0.105427 | -429.084646 | -429.077672 | -429.076728 | -429.115705 | 27.225 | NC1=NC2=C(NC=N2)N1 | Nc1nc2nc[nH]c2[nH]1 | false | CC1CC2CCCC2C1 | c1nc2nc[nH]c2[nH]1 | 123.119 | 32.6518 | -0.1318 | 3 | 3 |
88,646 | 3.23282 | 1.17734 | 1.02852 | 4.3153 | 69.07 | -0.2749 | 0.0081 | 0.283 | 1,189.5399 | 0.13477 | -458.969965 | -458.961578 | -458.960634 | -459.003723 | 30.547 | CC1OC1C1CC(=O)O1 | CC1OC1C1CC(=O)O1 | true | CC1CC(C2CC2C)C1 | O=C1CC(C2CO2)O1 | 128.127 | 28.832 | 0.0892 | 3 | 0 |
39,199 | 2.71179 | 2.21196 | 1.91878 | 0.2287 | 74.32 | -0.2042 | 0.0076 | 0.2118 | 825.4912 | 0.151844 | -401.907673 | -401.901714 | -401.90077 | -401.937516 | 26.098 | C1C2OCC3C=CC2N13 | C1=CC2C3CN2C1CO3 | false | C1CC2CCC3C1CC23 | C1=CC2C3CN2C1CO3 | 123.155 | 33.162 | 0.0078 | 2 | 0 |
77,899 | 1.97983 | 1.55126 | 1.34183 | 1.2821 | 78.53 | -0.2419 | 0.0642 | 0.3061 | 1,123.7369 | 0.180489 | -424.191227 | -424.181289 | -424.180345 | -424.225202 | 37.561 | CC1C2C(O)C(C)C12O | CC1C(O)C2C(C)C12O | false | CC1C(C)C2(C)C(C)C12 | C1CC2CC12 | 128.171 | 32.7746 | -0.006 | 2 | 2 |
5,145 | 6.02522 | 1.29691 | 1.07417 | 1.8735 | 71.97 | -0.2042 | 0.0461 | 0.2503 | 1,045.6809 | 0.119472 | -325.527559 | -325.520091 | -325.519147 | -325.559861 | 28.032 | C#CCC1=CNC=C1 | C#CCc1cc[nH]c1 | false | CCCC1CCCC1 | c1cc[nH]c1 | 105.14 | 33.3297 | 1.1904 | 0 | 1 |
127,708 | 3.27136 | 1.4423 | 1.00734 | 7.1421 | 69.77 | -0.2313 | -0.0578 | 0.1735 | 1,090.6271 | 0.10053 | -469.999202 | -469.991286 | -469.990342 | -470.031831 | 29.068 | CN1N=NC(=O)C=C1O | Cn1nnc(=O)cc1O | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]nn1 | 127.103 | 28.9378 | -1.1191 | 5 | 1 |
41,900 | 2.06922 | 1.91006 | 1.64952 | 1.3566 | 83.08 | -0.2359 | 0.0683 | 0.3042 | 1,015.1843 | 0.210895 | -388.312475 | -388.304897 | -388.303953 | -388.344082 | 31.52 | C1CC2CCCC1CO2 | C1CC2CCC(C1)OC2 | false | C1CC2CCC(C1)CC2 | C1CC2CCC(C1)OC2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
29,135 | 3.18087 | 1.37934 | 0.9679 | 2.54 | 79.17 | -0.201 | -0.0339 | 0.1671 | 1,172.4934 | 0.125113 | -437.93372 | -437.925849 | -437.924905 | -437.965923 | 30.4 | CC1=COC(=N)C(O)=C1 | Cc1coc(=N)c(O)c1 | false | CC1CCC(C)C(C)C1 | N=c1cccco1 | 125.127 | 30.9645 | 0.77309 | 3 | 2 |
117,980 | 2.64897 | 0.84468 | 0.7706 | 1.3516 | 92.39 | -0.258 | 0.0678 | 0.3258 | 1,711.4309 | 0.248724 | -390.708436 | -390.696335 | -390.695391 | -390.745424 | 45.11 | CCCC(O)C(C)(C)C | CCCC(O)C(C)(C)C | true | CCCC(C)C(C)(C)C | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
61,864 | 1.93378 | 1.23195 | 0.86901 | 5.2453 | 70.01 | -0.2606 | 0.0147 | 0.2753 | 1,362.0351 | 0.144966 | -476.287906 | -476.277633 | -476.276689 | -476.324376 | 35.631 | CC(CC(N)=O)OC=O | CC(CC(N)=O)OC=O | true | CCCC(C)CC(C)C | 131.131 | 30.4224 | -0.5767 | 3 | 1 | |
120,886 | 4.75538 | 0.74684 | 0.70707 | 1.4026 | 79.02 | -0.2477 | 0.0797 | 0.3275 | 1,620.3393 | 0.181353 | -424.184825 | -424.175258 | -424.174313 | -424.219486 | 35.886 | OCCC1CC2(O)CC12 | OCCC1CC2(O)CC12 | true | CCCC1CC2(C)CC12 | C1CC2CC12 | 128.171 | 32.8666 | 0.1397 | 2 | 2 |
84,827 | 3.04828 | 1.22966 | 0.98836 | 2.8851 | 75.47 | -0.254 | 0.0064 | 0.2603 | 1,211.3885 | 0.147974 | -439.087466 | -439.078946 | -439.078001 | -439.121288 | 31.676 | OC1C=CCC1OC=N | N=COC1CC=CC1O | false | CCCC1CCCC1C | C1=CCCC1 | 127.143 | 33.4205 | 0.29947 | 3 | 2 |
120,093 | 3.45786 | 1.09957 | 0.98467 | 1.1032 | 82.6 | -0.204 | 0.0762 | 0.2802 | 1,308.1159 | 0.1819 | -387.003407 | -386.99477 | -386.993826 | -387.037177 | 33.31 | CCOC1C2C3CC3C12 | CCOC1C2C3CC3C12 | true | CCCC1C2C3CC3C12 | C1C2C1C1CC21 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
117,246 | 2.518 | 1.13452 | 1.10124 | 2.1702 | 76.91 | -0.2342 | -0.0003 | 0.2338 | 1,266.5387 | 0.168953 | -440.270651 | -440.260548 | -440.259604 | -440.306518 | 35.363 | COCC(=O)N1CC1C | COCC(=O)N1CC1C | true | CCCC(C)C1CC1C | C1CN1 | 129.159 | 33.051 | -0.1365 | 2 | 0 |
4,875 | 4.78017 | 1.39552 | 1.12212 | 2.3368 | 60.46 | -0.2006 | 0.0297 | 0.2303 | 1,000.4317 | 0.10835 | -415.885677 | -415.878111 | -415.877167 | -415.917935 | 27.516 | OCC1=NC=C(O)N1 | OCc1ncc(O)[nH]1 | false | CCC1CCC(C)C1 | c1c[nH]cn1 | 114.104 | 26.1753 | -0.3924 | 3 | 3 |
27,864 | 2.12681 | 1.99954 | 1.03061 | 2.9572 | 65.59 | -0.2345 | -0.0256 | 0.2089 | 1,052.7456 | 0.091293 | -486.13437 | -486.12676 | -486.125816 | -486.166731 | 28.105 | NC1=NC(O)=NC(=N)O1 | N=c1nc(O)nc(N)o1 | false | CC1CC(C)CC(C)C1 | N=c1ncnco1 | 128.091 | 26.2299 | -1.16313 | 6 | 3 |
38,627 | 3.37279 | 1.98021 | 1.66497 | 1.4643 | 77.63 | -0.222 | 0.086 | 0.308 | 869.9351 | 0.163216 | -385.8351 | -385.829213 | -385.828269 | -385.864854 | 26.385 | C1C2CC3C4COC13C24 | C1OC23CC4CC2C1C43 | false | C1CC23CC4CC2C1C43 | C1OC23CC4CC2C1C43 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
98,374 | 2.22271 | 1.1964 | 0.8149 | 2.839 | 68.9 | -0.2632 | -0.0515 | 0.2118 | 1,331.6567 | 0.107416 | -457.738249 | -457.728353 | -457.727409 | -457.774499 | 33.787 | OCC(=O)C(C=O)C#C | C#CC(C=O)C(=O)CO | false | CCC(C)C(CC)CC | 126.111 | 30.4798 | -1.0039 | 3 | 1 | |
91,663 | 2.46667 | 1.7216 | 1.36055 | 1.7574 | 81.85 | -0.2468 | 0.0826 | 0.3294 | 1,041.5972 | 0.184657 | -387.061215 | -387.053548 | -387.052603 | -387.092823 | 32.052 | OC1CC2CC1C21CC1 | OC1CC2CC1C21CC1 | true | CC1CC2CC1C21CC1 | C1CC2CC1C21CC1 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
85,987 | 2.22961 | 1.38428 | 1.17312 | 1.178 | 70.39 | -0.2445 | -0.0547 | 0.1898 | 1,128.5932 | 0.132039 | -458.975507 | -458.965713 | -458.964769 | -459.01084 | 33.983 | CC1(CC(O)C1=O)C=O | CC1(C=O)CC(O)C1=O | false | CCC1(C)CC(C)C1C | O=C1CCC1 | 128.127 | 29.8018 | -0.4747 | 3 | 1 |
19,917 | 4.55024 | 1.50694 | 1.35643 | 1.3959 | 67.13 | -0.2203 | 0.0598 | 0.2801 | 939.1785 | 0.142623 | -363.747979 | -363.740848 | -363.739904 | -363.779462 | 27.85 | OCC1C2C3CC3N12 | OCC1C2C3CC3N12 | true | CCC1C2C3CC3C12 | C1C2C1N1CC21 | 111.144 | 28.3958 | -0.5664 | 2 | 1 |
90,899 | 2.48949 | 1.95639 | 1.43054 | 1.4854 | 81.01 | -0.2036 | 0.0779 | 0.2814 | 1,000.7517 | 0.18395 | -383.220669 | -383.212783 | -383.211839 | -383.25232 | 32.258 | CN1CC2C3N2CC13C | CN1CC2C3N2CC31C | false | CC1CC2C3CC1(C)C23 | C1NC2CN3C1C23 | 124.187 | 35.317 | -0.2431 | 2 | 0 |
44,116 | 2.51221 | 1.65423 | 1.33435 | 2.856 | 75 | -0.245 | 0.0185 | 0.2635 | 997.7565 | 0.124477 | -400.717668 | -400.710015 | -400.709071 | -400.749994 | 29.69 | N=C1CC2C(O1)C2C#C | C#CC1C2CC(=N)OC12 | false | CCC1C2CC(C)CC12 | N=C1CC2CC2O1 | 121.139 | 33.0297 | 0.63177 | 2 | 1 |
28,147 | 5.1045 | 1.26916 | 1.02284 | 1.6964 | 74.76 | -0.1765 | 0 | 0.1765 | 1,092.0875 | 0.115334 | -416.853375 | -416.84641 | -416.845466 | -416.88444 | 27.749 | OC1=NC2=C(N1)C=CC2 | Oc1nc2c([nH]1)C=CC2 | false | CC1CC2CCCC2C1 | C1=Cc2[nH]cnc2C1 | 122.127 | 32.9905 | 0.6846 | 2 | 2 |
116,776 | 5.82141 | 0.53504 | 0.51729 | 5.0908 | 78.1 | -0.2505 | 0.0057 | 0.2562 | 2,128.7908 | 0.168348 | -477.405663 | -477.394844 | -477.3939 | -477.443082 | 37.158 | COC=NCC(O)CO | COC=NCC(O)CO | true | CCCCCC(C)CC | 133.147 | 33.4606 | -0.9857 | 4 | 2 | |
57,519 | 2.37108 | 1.01664 | 1.00488 | 1.44 | 92.16 | -0.2589 | 0.0605 | 0.3194 | 1,466.7704 | 0.247946 | -390.70632 | -390.694414 | -390.69347 | -390.742247 | 46.026 | CC(C)(C)CC(C)(C)O | CC(C)(C)CC(C)(C)O | true | CC(C)(C)CC(C)(C)C | 130.231 | 40.3698 | 2.1935 | 1 | 1 | |
90,818 | 3.29338 | 1.74881 | 1.53737 | 1.6203 | 79.81 | -0.2192 | 0.089 | 0.3081 | 947.5231 | 0.174045 | -365.956697 | -365.94986 | -365.948916 | -365.987712 | 28.669 | CC1CC2C3C4C3N2C14 | CC1CC2C3C4C1N2C34 | false | CC1CC2C3C1C1C2C31 | C1CC2C3C4C1N2C43 | 121.183 | 33.964 | 0.7072 | 1 | 0 |
2,441 | 3.77076 | 3.17461 | 2.47627 | 0.0753 | 69.67 | -0.2736 | 0.0815 | 0.3551 | 661.041 | 0.175932 | -273.787799 | -273.781987 | -273.781043 | -273.816951 | 24.312 | C1C2CC1CCC2 | C1CC2CC(C1)C2 | false | C1CC2CC(C1)C2 | C1CC2CC(C1)C2 | 96.173 | 30.065 | 2.1965 | 0 | 0 |
47,113 | 2.81966 | 1.68452 | 1.24096 | 4.4533 | 66.88 | -0.266 | 0.0076 | 0.2735 | 1,000.1696 | 0.139101 | -459.012485 | -459.00531 | -459.004366 | -459.045428 | 26.811 | O=C1OCC2COCC12 | O=C1OCC2COCC12 | true | CC1CCC2CCCC12 | O=C1OCC2COCC12 | 128.127 | 28.758 | -0.1942 | 3 | 0 |
9,324 | 4.07159 | 1.07194 | 0.88262 | 3.9498 | 66.69 | -0.2548 | -0.0212 | 0.2336 | 1,249.2938 | 0.117021 | -399.784802 | -399.775809 | -399.774865 | -399.819495 | 31.095 | OCCNC(=O)C#C | C#CC(=O)NCCO | false | CCCCC(C)CC | 113.116 | 28.9285 | -1.2719 | 2 | 2 | |
29,663 | 3.41942 | 1.35334 | 0.97552 | 2.8185 | 79.01 | -0.1946 | -0.022 | 0.1726 | 1,140.1704 | 0.111619 | -416.798635 | -416.789922 | -416.788978 | -416.832841 | 31.348 | CN1C(=N)OC=C1C#C | C#Cc1coc(=N)n1C | false | CCC1CCC(C)C1C | N=c1[nH]cco1 | 122.127 | 31.4687 | 0.07887 | 3 | 1 |
74,723 | 2.47235 | 1.77238 | 1.22765 | 3.9356 | 78.3 | -0.2463 | -0.0052 | 0.2411 | 1,030.542 | 0.136991 | -380.836069 | -380.828313 | -380.827369 | -380.86819 | 30.055 | CC1=CC2CC1(N2)C#N | CC1=CC2CC1(C#N)N2 | false | CCC12CC(CC1C)C2 | C1=CC2CC1N2 | 120.155 | 33.6417 | 0.57058 | 2 | 1 |
104,670 | 2.1011 | 1.39544 | 1.13161 | 1.3418 | 67.81 | -0.2277 | 0.046 | 0.2737 | 1,174.3977 | 0.156252 | -497.242987 | -497.232792 | -497.231848 | -497.277914 | 36.987 | COC1(CO)C(O)C1O | COC1(CO)C(O)C1O | true | CCC1(CC)C(C)C1C | C1CC1 | 134.131 | 28.8394 | -1.9007 | 4 | 3 |
97,481 | 8.79945 | 0.43806 | 0.43233 | 0.2853 | 109.57 | -0.2155 | -0.0017 | 0.2138 | 2,579.9185 | 0.158137 | -348.706137 | -348.696128 | -348.695183 | -348.743172 | 35.217 | CCC#CC#CC1CC1 | CCC#CC#CC1CC1 | true | CCCCCCC1CC1 | C1CC1 | 118.179 | 38.567 | 1.8132 | 0 | 0 |
95,933 | 2.31122 | 1.50778 | 1.19202 | 4.1412 | 71.56 | -0.2712 | 0.011 | 0.2822 | 1,097.5791 | 0.147625 | -439.108354 | -439.099346 | -439.098401 | -439.142531 | 33.57 | OC1CCCC1(O)C#N | N#CC1(O)CCCC1O | false | CCC1(C)CCCC1C | C1CCCC1 | 127.143 | 30.4206 | -0.21412 | 3 | 2 |
116,628 | 3.21028 | 1.04085 | 0.80647 | 4.0058 | 78.33 | -0.2484 | -0.0641 | 0.1843 | 1,429.9976 | 0.146678 | -439.11618 | -439.107081 | -439.106137 | -439.151868 | 32.004 | CCN=C1OCCC1=O | CCN=C1OCCC1=O | true | CCCC1CCCC1C | N=C1OCCC1=O | 127.143 | 33.552 | 0.3942 | 3 | 0 |
77,917 | 2.17819 | 1.47185 | 1.46226 | 2.1892 | 80.97 | -0.2384 | 0.0082 | 0.2466 | 1,096.437 | 0.168557 | -403.103679 | -403.094222 | -403.093278 | -403.137296 | 35.322 | CC1C2N(C)C1(C)C2=O | CC1C2C(=O)C1(C)N2C | false | CC1C2C(C)C1(C)C2C | O=C1C2CC1N2 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
123,676 | 4.3168 | 1.6282 | 1.42194 | 1.635 | 66.35 | -0.2458 | -0.0082 | 0.2376 | 876.6082 | 0.104905 | -432.798825 | -432.792947 | -432.792003 | -432.828981 | 23.691 | C1C2OC1C1=NNN=C21 | C1C2OC1c1n[nH]nc12 | false | C1CC2C3CC(C3)C2C1 | C1C2OC1c1n[nH]nc12 | 123.115 | 27.5667 | 0.3208 | 3 | 1 |
75,545 | 2.38873 | 1.66758 | 1.10069 | 1.7272 | 85.44 | -0.2336 | 0.0156 | 0.2492 | 1,160.0385 | 0.183564 | -387.099153 | -387.090771 | -387.089827 | -387.131812 | 33.249 | CC1=CCCCC11CO1 | CC1=CCCCC12CO2 | false | CC1CCCCC12CC2 | C1=CC2(CCC1)CO2 | 124.183 | 36.291 | 1.8856 | 1 | 0 |
90,337 | 2.2152 | 1.68767 | 1.53287 | 1.2286 | 84.43 | -0.2237 | 0.0094 | 0.2331 | 1,046.8329 | 0.182123 | -387.072794 | -387.064124 | -387.063179 | -387.105474 | 33.966 | CC1CC2=CCOC12C | CC1CC2=CCOC21C | false | CC1CC2CCCC12C | C1=C2CCC2OC1 | 124.183 | 36.221 | 1.7415 | 1 | 0 |
106,019 | 2.60643 | 1.57273 | 1.22684 | 3.2834 | 79.16 | -0.2316 | 0.0117 | 0.2432 | 1,091.4133 | 0.159395 | -385.868656 | -385.860529 | -385.859585 | -385.901584 | 31.221 | CCC12C3CC(C13)C2=O | CCC12C(=O)C3CC1C32 | false | CCC12C(C)C3CC1C32 | O=C1C2CC3C1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
87,976 | 3.07705 | 1.09639 | 1.08951 | 2.2935 | 77.98 | -0.245 | 0.079 | 0.324 | 1,266.3328 | 0.181492 | -424.222219 | -424.213044 | -424.2121 | -424.256517 | 34.521 | CC1OC11COC(C)C1 | CC1CC2(CO1)OC2C | false | CC1CCC2(C1)CC2C | C1CC2(CO1)CO2 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
114,758 | 2.44131 | 1.49635 | 1.12398 | 3.0842 | 69.87 | -0.2447 | 0.0575 | 0.3021 | 1,119.8916 | 0.159605 | -460.135184 | -460.12666 | -460.125716 | -460.168644 | 32.705 | OCC1OC2CC2C1O | OCC1OC2CC2C1O | true | CCC1CC2CC2C1C | C1CC2CC2O1 | 130.143 | 29.8606 | -0.8731 | 3 | 2 |
79,082 | 2.84774 | 1.6868 | 1.22804 | 0.2248 | 86.97 | -0.2151 | 0.0099 | 0.2249 | 1,086.5346 | 0.182849 | -349.905516 | -349.897562 | -349.896618 | -349.937276 | 32.785 | CC1C2C3C=CC2(C)C13 | CC1C2C3C=CC2(C)C13 | true | CC1C2C3CCC2(C)C13 | C1=CC2C3CC2C13 | 120.195 | 36.881 | 2.0744 | 0 | 0 |
5,367 | 5.21971 | 1.60141 | 1.23475 | 5.4188 | 75.53 | -0.1994 | -0.016 | 0.1835 | 948.2274 | 0.120988 | -358.874614 | -358.867325 | -358.86638 | -358.906536 | 26.534 | CN=C1C=CNC=N1 | CN=c1cc[nH]cn1 | false | CCC1CCCCC1 | N=c1cc[nH]cn1 | 109.132 | 30.0747 | -0.0598 | 2 | 1 |
102,219 | 2.091 | 0.91959 | 0.70573 | 3.9964 | 86.12 | -0.2424 | 0.0274 | 0.2698 | 1,672.625 | 0.168559 | -403.152463 | -403.141506 | -403.140562 | -403.190861 | 37.013 | CCN(CC#CC)C=O | CC#CCN(C=O)CC | false | CCCCC(CC)CC | 125.171 | 36.761 | 0.488 | 1 | 0 | |
117,378 | 5.41018 | 0.71075 | 0.65702 | 2.2417 | 77.48 | -0.2472 | 0.0598 | 0.3069 | 1,762.7131 | 0.169886 | -440.317234 | -440.307196 | -440.306252 | -440.353774 | 35.256 | CCOC(=O)NC1CC1 | CCOC(=O)NC1CC1 | true | CCCC(C)CC1CC1 | C1CC1 | 129.159 | 33.1797 | 0.8949 | 2 | 1 |
122,945 | 5.94647 | 0.47993 | 0.4611 | 2.13 | 77.41 | -0.2654 | -0.0373 | 0.228 | 2,301.997 | 0.179475 | -461.367586 | -461.356694 | -461.35575 | -461.404927 | 37.76 | OCCCCC(O)C=O | O=CC(O)CCCCO | false | CCCCCC(C)CC | 132.159 | 33.0076 | -0.2912 | 3 | 2 | |
76,872 | 2.42979 | 1.77098 | 1.42272 | 2.203 | 74.89 | -0.2492 | 0.0049 | 0.2541 | 987.5867 | 0.161283 | -423.021684 | -423.014056 | -423.013112 | -423.054072 | 30.723 | OC1C(O)C2C=CCC12 | OC1C(O)C2CC=CC12 | false | CC1C(C)C2CCCC12 | C1=CC2CCC2C1 | 126.155 | 32.7506 | -0.0859 | 2 | 2 |
8,281 | 5.26586 | 0.9446 | 0.87473 | 2.8304 | 76.52 | -0.246 | -0.0187 | 0.2273 | 1,353.7639 | 0.175676 | -349.011502 | -349.002658 | -349.001714 | -349.045885 | 31.875 | CC1CC(CC=O)C1 | CC1CC(CC=O)C1 | true | CCCC1CC(C)C1 | C1CCC1 | 112.172 | 32.569 | 1.6215 | 1 | 0 |
15,549 | 2.78484 | 2.04677 | 1.39686 | 0.6802 | 78.12 | -0.2446 | 0.017 | 0.2616 | 939.4181 | 0.15352 | -310.649626 | -310.641641 | -310.640696 | -310.68178 | 30.598 | CC1CC=CC1C#C | C#CC1C=CCC1C | false | CCC1CCCC1C | C1=CCCC1 | 106.168 | 35.244 | 1.8318 | 0 | 0 |
72,160 | 2.64605 | 1.92393 | 1.80021 | 2.3838 | 72.69 | -0.2394 | 0.0709 | 0.3103 | 882.0799 | 0.163057 | -423.016429 | -423.010007 | -423.009063 | -423.046716 | 28.195 | OC12CC3CC1OC3C2 | OC12CC3CC1OC3C2 | true | CC12CC3CC1CC3C2 | C1C2CC3OC2CC13 | 126.155 | 30.9518 | 0.2986 | 2 | 1 |
69,906 | 2.62282 | 1.80558 | 1.42273 | 2.6411 | 78.52 | -0.2324 | 0.004 | 0.2364 | 982.571 | 0.16058 | -385.874076 | -385.866637 | -385.865693 | -385.905602 | 30.401 | CC12CC1C1CC2C1=O | CC12CC1C1CC2C1=O | true | CC1C2CC1C1(C)CC21 | O=C1C2CC1C1CC21 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
1,346 | 4.07202 | 2.23422 | 2.14319 | 0.1198 | 72.21 | -0.2351 | 0.03 | 0.2651 | 756.1592 | 0.171962 | -273.806375 | -273.798985 | -273.798041 | -273.837238 | 28.681 | CC1(C)CCC=C1 | CC1(C)C=CCC1 | false | CC1(C)CCCC1 | C1=CCCC1 | 96.173 | 32.155 | 2.3626 | 0 | 0 |
114,704 | 3.6419 | 1.11315 | 1.03717 | 2.518 | 78.94 | -0.2406 | 0.0845 | 0.3251 | 1,271.3173 | 0.181555 | -424.219037 | -424.209979 | -424.209035 | -424.252661 | 34.306 | COC1CC2OC2(C)C1 | COC1CC2OC2(C)C1 | true | CCC1CC2CC2(C)C1 | C1CC2OC2C1 | 128.171 | 33.309 | 0.9527 | 2 | 0 |
130,375 | 3.52485 | 1.09575 | 0.83848 | 2.8471 | 76.98 | -0.1865 | -0.0071 | 0.1794 | 1,295.2013 | 0.115102 | -446.317407 | -446.308801 | -446.307856 | -446.350889 | 31.336 | NC=NC1=NNN=C1N | NC=Nc1n[nH]nc1N | false | CCCC1CCCC1C | c1cn[nH]n1 | 126.123 | 33.1345 | -0.9946 | 4 | 3 |
35,130 | 4.33093 | 0.7973 | 0.79242 | 4.2741 | 84.29 | -0.2816 | 0.0343 | 0.3159 | 1,516.9479 | 0.171836 | -366.007078 | -365.998386 | -365.997442 | -366.041241 | 32.603 | N#CC1CC(C1)C1CC1 | N#CC1CC(C2CC2)C1 | false | CCC1CC(C2CC2)C1 | C1CC(C2CC2)C1 | 121.183 | 34.551 | 1.94618 | 1 | 0 |
96,952 | 5.4325 | 1.17834 | 1.08846 | 0.9734 | 71.88 | -0.245 | 0.0097 | 0.2547 | 1,108.5894 | 0.124461 | -437.8191 | -437.811928 | -437.810984 | -437.851163 | 27.365 | CN=C1OC2C3OC2C13 | CN=C1OC2C3OC2C13 | true | CCC1CC2C3CC2C13 | N=C1OC2C3OC2C13 | 125.127 | 30.383 | -0.1893 | 3 | 0 |
45,615 | 4.35312 | 0.97804 | 0.85181 | 2.2793 | 77.59 | -0.2081 | -0.0095 | 0.1986 | 1,321.3196 | 0.137434 | -418.024874 | -418.01684 | -418.015896 | -418.058067 | 30.185 | O=C1CC(=CN1)C1CN1 | O=C1CC(C2CN2)=CN1 | false | CC1CCC(C2CC2)C1 | O=C1CC(C2CN2)=CN1 | 124.143 | 32.6334 | -0.638 | 2 | 2 |
76,615 | 2.14327 | 1.33223 | 1.11982 | 1.5135 | 89.41 | -0.248 | 0.0597 | 0.3077 | 1,299.529 | 0.22575 | -389.487599 | -389.476265 | -389.475321 | -389.523146 | 42.766 | CC1C(C)C1C(C)(C)O | CC1C(C)C1C(C)(C)O | true | CC1C(C)C1C(C)(C)C | C1CC1 | 128.215 | 38.1158 | 1.6593 | 1 | 1 |
16,099 | 4.39985 | 1.72098 | 1.48564 | 4.5041 | 70.98 | -0.2518 | -0.0049 | 0.2469 | 857.5247 | 0.120772 | -325.542105 | -325.535581 | -325.534637 | -325.572614 | 25.5 | N#CC12CC1CC=C2 | N#CC12C=CCC1C2 | false | CCC12CCCC1C2 | C1=CC2CC2C1 | 105.14 | 29.91 | 1.47618 | 1 | 0 |
11,890 | 4.77795 | 1.66806 | 1.39657 | 4.7658 | 61.6 | -0.2582 | 0.054 | 0.3122 | 879.5151 | 0.120319 | -399.835612 | -399.828831 | -399.827887 | -399.866703 | 25.83 | O=C1NCC2(CC2)O1 | O=C1NCC2(CC2)O1 | true | CC1CCC2(CC2)C1 | O=C1NCC2(CC2)O1 | 113.116 | 26.4487 | 0.2588 | 2 | 1 |
75,346 | 3.31912 | 1.33083 | 1.03509 | 2.0319 | 83.72 | -0.2266 | -0.0267 | 0.1999 | 1,177.5683 | 0.160185 | -385.886005 | -385.878042 | -385.877098 | -385.918218 | 31.343 | CC1=CCC2OC2C=C1 | CC1=CCC2OC2C=C1 | true | CC1CCC2CC2CC1 | C1=CCC2OC2C=C1 | 122.167 | 36.175 | 1.66 | 1 | 0 |
92,114 | 2.73719 | 1.69812 | 1.41921 | 2.3647 | 70.53 | -0.2111 | 0.0688 | 0.2799 | 965.7552 | 0.148855 | -439.029692 | -439.02222 | -439.021276 | -439.06112 | 30.481 | OC1CN2CC3(O)C1C23 | OC1CN2CC3(O)C1C23 | true | CC1CC2CC3(C)C1C23 | C1CN2CC3C1C32 | 127.143 | 29.8076 | -1.594 | 3 | 2 |
119,110 | 2.30207 | 1.11526 | 0.87252 | 2.0771 | 79.32 | -0.2416 | -0.0103 | 0.2313 | 1,394.9734 | 0.180106 | -424.231433 | -424.221166 | -424.220221 | -424.267209 | 37.321 | CC(=O)C1(CCO)CC1 | CC(=O)C1(CCO)CC1 | true | CCCC1(C(C)C)CC1 | C1CC1 | 128.171 | 34.0508 | 0.738 | 2 | 1 |
103,993 | 2.43992 | 1.31315 | 1.20714 | 1.7521 | 85.02 | -0.2418 | 0.081 | 0.3228 | 1,221.672 | 0.203559 | -388.271427 | -388.261582 | -388.260638 | -388.305356 | 37.964 | CCC1(C)CC2OC12C | CCC1(C)CC2OC21C | false | CCC1(C)CC2CC21C | C1CC2OC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
88,233 | 4.6673 | 0.6602 | 0.62979 | 2.2851 | 85.48 | -0.24 | 0.01 | 0.25 | 1,800.3446 | 0.14643 | -401.870397 | -401.861061 | -401.860117 | -401.906729 | 32.99 | CC1OC1C#CC1CN1 | CC1OC1C#CC1CN1 | true | CC1CC1CCC1CC1 | C(#CC1CO1)C1CN1 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
101,850 | 5.10697 | 0.58759 | 0.57027 | 2.1167 | 75.65 | -0.2572 | 0.0622 | 0.3194 | 1,949.9992 | 0.180798 | -461.332625 | -461.322485 | -461.321541 | -461.368874 | 36.508 | OCC(O)CCC1CO1 | OCC(O)CCC1CO1 | true | CCC(C)CCC1CC1 | C1CO1 | 132.159 | 32.0666 | -0.4814 | 3 | 2 |
133,257 | 3.38764 | 1.39589 | 0.99469 | 0.9844 | 64.55 | -0.2684 | -0.0852 | 0.1832 | 1,072.1122 | 0.08871 | -494.037145 | -494.029774 | -494.02883 | -494.069244 | 26.929 | CN1N=NC(F)=CC1=O | Cn1nnc(F)cc1=O | false | CC1CCC(C)C(C)C1 | O=c1ccnn[nH]1 | 129.094 | 27.231 | -0.6856 | 4 | 0 |
83,304 | 2.42983 | 1.89916 | 1.5173 | 2.9255 | 67.21 | -0.2365 | -0.0318 | 0.2047 | 923.7358 | 0.137762 | -458.979056 | -458.971857 | -458.970913 | -459.010543 | 28.551 | OC1C2COC(C2)C1=O | O=C1C2CC(CO2)C1O | false | CC1C2CCC(C2)C1C | O=C1CC2COC1C2 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
66,087 | 2.49248 | 1.22682 | 1.05494 | 3.3236 | 74.97 | -0.2482 | -0.045 | 0.2032 | 1,204.6548 | 0.145356 | -439.10689 | -439.097418 | -439.096474 | -439.142278 | 33.054 | CC1(CCN1C=O)C=O | CC1(C=O)CCN1C=O | false | CCC1CCC1(C)CC | C1CNC1 | 127.143 | 31.856 | -0.1939 | 2 | 0 |
116,669 | 2.24368 | 0.91804 | 0.68314 | 5.4733 | 78.27 | -0.2505 | -0.0049 | 0.2456 | 1,633.4333 | 0.146258 | -435.258637 | -435.248164 | -435.24722 | -435.295668 | 35.32 | COC=NC(CN)C#N | COC=NC(C#N)CN | false | CCCCC(CC)CC | 127.147 | 33.9564 | -0.48802 | 4 | 1 | |
100,838 | 3.55141 | 0.75494 | 0.65705 | 3.1056 | 83.85 | -0.2476 | -0.019 | 0.2287 | 1,737.764 | 0.201358 | -425.432698 | -425.421208 | -425.420264 | -425.470387 | 40.025 | COC(C)C(C)CC=O | COC(C)C(C)CC=O | true | CCCC(C)C(C)CC | 130.187 | 36.316 | 1.2464 | 2 | 0 | |
61,078 | 3.47951 | 1.03513 | 0.88554 | 1.6924 | 71.9 | -0.2556 | -0.0407 | 0.215 | 1,313.091 | 0.159037 | -460.170022 | -460.161104 | -460.16016 | -460.205005 | 32.127 | OC(C=O)C1CCOC1 | O=CC(O)C1CCOC1 | false | CCC(C)C1CCCC1 | C1CCOC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
60,231 | 3.10249 | 0.83843 | 0.78247 | 2.5617 | 83.92 | -0.2414 | -0.0228 | 0.2186 | 1,589.8549 | 0.192523 | -404.350662 | -404.34057 | -404.339626 | -404.386568 | 36.847 | CC(C)CC1NCC1=O | CC(C)CC1NCC1=O | true | CC(C)CC1CCC1C | O=C1CNC1 | 127.187 | 36.2527 | 0.5734 | 2 | 1 |
84,150 | 2.41518 | 1.55359 | 1.07746 | 1.8402 | 81.01 | -0.2252 | 0.0128 | 0.238 | 1,167.1034 | 0.171693 | -403.13142 | -403.122911 | -403.121967 | -403.164229 | 33.243 | CC1=CC(O)C2CN2C1 | CC1=CC(O)C2CN2C1 | true | CC1CC(C)C2CC2C1 | C1=CCN2CC2C1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
58,358 | 1.75625 | 1.43027 | 1.03249 | 3.92 | 84.02 | -0.2245 | 0.0307 | 0.2552 | 1,314.241 | 0.192958 | -404.357263 | -404.347162 | -404.346218 | -404.392804 | 37.218 | CC(C)N(C=O)C1CC1 | CC(C)N(C=O)C1CC1 | true | CCC(C(C)C)C1CC1 | C1CC1 | 127.187 | 36.061 | 1.0156 | 1 | 0 |
10,513 | 3.53002 | 1.34142 | 1.1138 | 2.425 | 61.24 | -0.2572 | -0.0322 | 0.225 | 1,057.7545 | 0.127925 | -420.85682 | -420.848377 | -420.847432 | -420.890545 | 29.797 | OCC1(CC=O)CO1 | O=CCC1(CO)CO1 | false | CCCC1(CC)CC1 | C1CO1 | 116.116 | 26.4498 | -0.6633 | 3 | 1 |
113,082 | 2.11206 | 1.22554 | 1.01467 | 2.1549 | 74.91 | -0.2462 | 0.0717 | 0.3179 | 1,302.1407 | 0.181052 | -461.329487 | -461.319434 | -461.31849 | -461.364706 | 36.602 | COC1CC(CO)C1O | COC1CC(CO)C1O | true | CCC1CC(CC)C1C | C1CCC1 | 132.159 | 31.9966 | -0.6255 | 3 | 2 |
32,176 | 3.6807 | 1.15773 | 0.88557 | 3.2141 | 71.56 | -0.2396 | -0.042 | 0.1976 | 1,227.6417 | 0.113824 | -453.995316 | -453.987395 | -453.98645 | -454.028358 | 29.083 | OCC1=CN=CC(O)=N1 | OCc1cncc(O)n1 | false | CCC1CCCC(C)C1 | c1cnccn1 | 126.115 | 29.6196 | -0.3255 | 4 | 2 |
131,075 | 4.28926 | 0.89343 | 0.83262 | 3.575 | 68.38 | -0.2532 | -0.0086 | 0.2446 | 1,348.7017 | 0.11396 | -453.980276 | -453.972225 | -453.971281 | -454.015053 | 27.916 | O=COCC1=CC=NN1 | O=COCc1ccn[nH]1 | false | CCCCC1CCCC1 | c1cn[nH]c1 | 126.115 | 29.4407 | 0.0827 | 3 | 1 |
108,746 | 2.77547 | 1.35095 | 0.91389 | 5.1449 | 74.94 | -0.2369 | -0.0613 | 0.1756 | 1,208.4738 | 0.113378 | -454.014292 | -454.005964 | -454.00502 | -454.047793 | 29.92 | CNC1=CC(=O)OC1=N | CNC1=CC(=O)OC1=N | true | CCC1CC(C)CC1C | N=C1C=CC(=O)O1 | 126.115 | 30.9614 | -0.37623 | 4 | 2 |
43,448 | 2.91238 | 1.58128 | 1.11588 | 0.9362 | 69.75 | -0.2555 | -0.0126 | 0.2429 | 1,048.1769 | 0.113605 | -453.98906 | -453.9816 | -453.980656 | -454.021115 | 28.617 | N=C1NC(=O)C2(CC2)O1 | N=C1NC(=O)C2(CC2)O1 | true | CC1CC(C)C2(CC2)C1 | N=C1NC(=O)C2(CC2)O1 | 126.115 | 28.9194 | -0.39983 | 3 | 2 |
19,634 | 6.25633 | 1.75385 | 1.68388 | 2.0248 | 68.46 | -0.2198 | 0.0137 | 0.2335 | 768.8712 | 0.094697 | -324.161603 | -324.155586 | -324.154642 | -324.191456 | 24.077 | C#CC12C3C4C3N1C24 | C#CC12C3C4C3N1C42 | false | CCC12C3C4C3C1C42 | C12C3C1N1C2C31 | 103.124 | 27.959 | -0.3156 | 1 | 0 |
6,793 | 5.7315 | 0.86867 | 0.83113 | 5.8594 | 61.5 | -0.2454 | 0.0236 | 0.269 | 1,352.7002 | 0.142119 | -438.156745 | -438.147966 | -438.147022 | -438.191162 | 30.669 | OCC[NH2+]CC([O-])=O | O=C([O-])C[NH2+]CCO | false | CCCCCC(C)C | 119.12 | 23.7522 | -3.708 | 3 | 2 | |
37,563 | 3.91099 | 1.68786 | 1.45976 | 0.8921 | 71.78 | -0.2446 | 0.0734 | 0.318 | 910.1891 | 0.13732 | -421.711005 | -421.704591 | -421.703647 | -421.741812 | 26.152 | C1C2C3C1C21OCOC31 | C1OC2C3C4CC3C42O1 | false | C1CC2C3C4CC3C24C1 | C1OC2C3C4CC3C42O1 | 124.139 | 28.643 | 0.3776 | 2 | 0 |
35,929 | 2.22637 | 1.44736 | 1.22874 | 0.6799 | 88.38 | -0.2357 | 0.0202 | 0.2559 | 1,159.4078 | 0.183655 | -349.93566 | -349.926908 | -349.925964 | -349.968918 | 34.253 | C#CC1CCCC=CC1 | C#CC1CC=CCCC1 | false | CCC1CCCCCC1 | C1=CCCCCC1 | 120.195 | 39.931 | 2.366 | 0 | 0 |
62,538 | 2.35691 | 1.44118 | 1.22471 | 3.2388 | 76.89 | -0.2452 | 0.0136 | 0.2588 | 1,099.0217 | 0.133445 | -417.963963 | -417.954548 | -417.953604 | -417.997798 | 35.229 | CC1(O)C(NC1=N)C#C | C#CC1NC(=N)C1(C)O | false | CCC1CC(C)C1(C)C | N=C1CCN1 | 124.143 | 34.1072 | -0.68033 | 2 | 3 |
133,128 | 2.4845 | 1.52353 | 0.94998 | 2.5649 | 70.28 | -0.2536 | -0.0156 | 0.238 | 1,144.0806 | 0.113224 | -461.960719 | -461.952886 | -461.951942 | -461.993892 | 28.554 | OCC1=CN=CC=C1F | OCc1cnccc1F | false | CCC1CCCCC1C | c1ccncc1 | 127.118 | 30.1178 | 0.713 | 2 | 1 |
82,033 | 2.23947 | 1.46298 | 1.3867 | 0.8789 | 75.12 | -0.2551 | -0.0324 | 0.2227 | 1,076.9369 | 0.156587 | -422.999958 | -422.990917 | -422.989972 | -423.033566 | 33.725 | CC1C2OC2C1(C)C=O | CC1C2OC2C1(C)C=O | true | CCC1(C)C(C)C2CC21 | C1CC2OC12 | 126.155 | 31.996 | 0.6087 | 2 | 0 |
21,417 | 3.92711 | 2.13252 | 1.38204 | 1.9907 | 57.67 | -0.2599 | -0.0833 | 0.1766 | 793.8213 | 0.073666 | -430.743841 | -430.737576 | -430.736632 | -430.774644 | 22.86 | N=C1NN=CC(=O)O1 | N=c1[nH]ncc(=O)o1 | false | CC1CCCC(C)C1 | N=c1[nH]ncc(=O)o1 | 113.076 | 22.9784 | -1.15763 | 4 | 2 |
109,047 | 2.89078 | 1.31122 | 1.0216 | 2.7058 | 72.78 | -0.2364 | 0.0033 | 0.2397 | 1,172.5915 | 0.148762 | -439.053301 | -439.045071 | -439.044127 | -439.086198 | 31.703 | OCC1=CC2NC2C1O | OCC1=CC2NC2C1O | true | CCC1CC2CC2C1C | C1=CC2NC2C1 | 127.143 | 31.8873 | -1.38 | 3 | 3 |
7,865 | 4.17529 | 1.27224 | 1.1755 | 2.8575 | 58.37 | -0.2462 | 0.0443 | 0.2905 | 1,038.7633 | 0.117379 | -436.951175 | -436.942741 | -436.941796 | -436.985293 | 30.144 | NC(=O)OC1CC1O | NC(=O)OC1CC1O | true | CC(C)CC1CC1C | C1CC1 | 117.104 | 25.0802 | -0.7851 | 3 | 2 |
122,880 | 3.77251 | 0.61336 | 0.60626 | 0.8513 | 94.07 | -0.2495 | 0.0791 | 0.3286 | 2,082.4768 | 0.248469 | -390.704855 | -390.692648 | -390.691704 | -390.742874 | 44.016 | CCCOCC(C)(C)C | CCCOCC(C)(C)C | true | CCCCCC(C)(C)C | 130.231 | 40.565 | 2.4591 | 1 | 0 | |
23,930 | 9.53685 | 0.67903 | 0.6339 | 2.9193 | 99.01 | -0.2173 | -0.0432 | 0.174 | 1,631.2949 | 0.090256 | -378.460638 | -378.452897 | -378.451953 | -378.49336 | 28.501 | C#CC#CC1=CN=CN1 | C#CC#Cc1cnc[nH]1 | false | CCCCC1CCCC1 | c1c[nH]cn1 | 116.123 | 34.2987 | 0.3944 | 1 | 1 |
43,770 | 5.12852 | 1.04081 | 0.97604 | 2.0327 | 70.26 | -0.2479 | -0.0361 | 0.2118 | 1,192.6952 | 0.123757 | -437.827208 | -437.819513 | -437.818569 | -437.85985 | 28.966 | O=C1CC2(OC12)C1CN1 | O=C1CC2(C3CN3)OC12 | false | CC1CC2(C3CC3)CC12 | O=C1CC2(C3CN3)OC12 | 125.127 | 29.0187 | -0.9314 | 3 | 1 |
126,700 | 2.08172 | 1.87077 | 1.06293 | 3.227 | 67.78 | -0.2184 | 0.0321 | 0.2505 | 1,101.8224 | 0.124442 | -471.205824 | -471.197304 | -471.19636 | -471.239577 | 31.127 | CCN1C(=N)ON=C1O | CCn1c(O)noc1=N | false | CCC1C(C)CCC1C | N=c1[nH]cno1 | 129.119 | 27.6865 | -0.31893 | 5 | 2 |
14,570 | 20.13846 | 0.61083 | 0.59721 | 4.6917 | 79.41 | -0.2806 | -0.0446 | 0.236 | 1,704.0783 | 0.093899 | -324.283198 | -324.274784 | -324.27384 | -324.316745 | 28.872 | C#CCCC#CC#N | C#CCCC#CC#N | true | CCCCCCCC | 103.124 | 31.456 | 0.92678 | 1 | 0 |
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