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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5,459 | 3.53493 | 1.97462 | 1.2686 | 4.3809 | 69.66 | -0.2035 | -0.0094 | 0.1941 | 880.7399 | 0.098233 | -357.696467 | -357.689385 | -357.688441 | -357.727581 | 26.569 | NC1=C(NC=C1)C#N | N#Cc1[nH]ccc1N | false | CCC1CCCC1C | c1cc[nH]c1 | 107.116 | 29.9201 | 0.46858 | 2 | 2 |
81,925 | 2.49796 | 1.63487 | 1.30162 | 4.6003 | 71.55 | -0.2289 | -0.0292 | 0.1998 | 1,030.385 | 0.148622 | -439.083725 | -439.075656 | -439.074712 | -439.116088 | 31.358 | CC1C2NC2C(=O)C1O | CC1C(O)C(=O)C2NC21 | false | CC1C(C)C2CC2C1C | O=C1CCC2NC12 | 127.143 | 30.8895 | -1.0935 | 3 | 2 |
43,572 | 3.34156 | 1.37888 | 1.10388 | 3.5781 | 73.35 | -0.2556 | 0.0092 | 0.2648 | 1,072.7983 | 0.113114 | -416.752157 | -416.744616 | -416.743672 | -416.784347 | 28.936 | N=C1OC(C#C)C2NC12 | C#CC1OC(=N)C2NC12 | false | CCC1CC(C)C2CC12 | N=C1OCC2NC12 | 122.127 | 32.1444 | -0.66393 | 3 | 2 |
83,491 | 2.98665 | 1.52951 | 1.4606 | 2.5906 | 71.81 | -0.2614 | 0.0253 | 0.2867 | 987.9891 | 0.150212 | -439.110462 | -439.103173 | -439.102228 | -439.141984 | 29.002 | CC1C2OCC1C(=N)O2 | CC1C2OCC1C(=N)O2 | true | CC1CC2CCC1C2C | N=C1OC2CC1CO2 | 127.143 | 31.2057 | 0.60247 | 3 | 1 |
80,713 | 2.44558 | 1.96404 | 1.56071 | 2.2784 | 71.61 | -0.2306 | -0.0272 | 0.2035 | 909.7747 | 0.137985 | -421.845906 | -421.838877 | -421.837933 | -421.877081 | 28.541 | OC1C2CC(C=C2)C1=O | O=C1C2C=CC(C2)C1O | false | CC1C2CCC(C2)C1C | O=C1CC2C=CC1C2 | 124.139 | 31.7508 | 0.1223 | 2 | 1 |
38,116 | 3.05808 | 1.97691 | 1.41313 | 1.7993 | 77.35 | -0.2387 | -0.0043 | 0.2343 | 915.7178 | 0.139277 | -380.864055 | -380.857595 | -380.856651 | -380.894644 | 26.655 | C1N2C=NC3CC=CC123 | C1=CC23CN2C=NC3C1 | false | C1CC2CCC3CC23C1 | C1=CC23CN2C=NC3C1 | 120.155 | 35.474 | 0.4112 | 2 | 0 |
49,076 | 3.04754 | 1.7167 | 1.3134 | 2.4702 | 75.9 | -0.2393 | -0.0352 | 0.2042 | 982.4277 | 0.149051 | -401.893137 | -401.885915 | -401.884971 | -401.925037 | 28.312 | O=CC12CCC3C1CN23 | O=CC12CCC3C1CN32 | false | CCC12CCC3C1CC32 | C1CC2C3CN2C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
117,691 | 4.04081 | 0.74434 | 0.72879 | 1.4861 | 88.36 | -0.2552 | 0.0442 | 0.2994 | 1,688.9452 | 0.201516 | -388.2681 | -388.256711 | -388.255766 | -388.304388 | 42.023 | CCCC(C)(O)CC#C | C#CCC(C)(O)CCC | false | CCCC(C)(C)CCC | 126.199 | 38.9818 | 1.5608 | 1 | 1 | |
76,167 | 2.16243 | 1.47406 | 1.19868 | 0.6145 | 72.49 | -0.2287 | 0.0198 | 0.2485 | 1,111.2138 | 0.130805 | -458.896078 | -458.885922 | -458.884978 | -458.930235 | 37.889 | CC1(O)C(O)C1(O)C#C | C#CC1(O)C(O)C1(C)O | false | CCC1(C)C(C)C1(C)C | C1CC1 | 128.127 | 30.4134 | -1.5238 | 3 | 3 |
52,627 | 2.78017 | 0.83392 | 0.7502 | 4.5877 | 82.6 | -0.2618 | 0.01 | 0.2718 | 1,606.214 | 0.154346 | -423.028378 | -423.017326 | -423.016382 | -423.066044 | 37.916 | CC#CC(C)(C)OC=O | CC#CC(C)(C)OC=O | true | CCCC(C)(C)CCC | 126.155 | 34.678 | 0.9613 | 2 | 0 | |
47,145 | 3.34678 | 1.34201 | 1.02902 | 4.6903 | 73.15 | -0.2486 | -0.0321 | 0.2165 | 1,129.6907 | 0.125281 | -437.907897 | -437.900081 | -437.899137 | -437.940709 | 28.903 | O=C1NCC=C1C1CO1 | O=C1NCC=C1C1CO1 | true | CC1CCCC1C1CC1 | O=C1NCC=C1C1CO1 | 125.127 | 30.8327 | -0.5586 | 2 | 1 |
8,120 | 3.90295 | 1.85113 | 1.50355 | 3.1311 | 69.39 | -0.2446 | 0.0276 | 0.2722 | 881.624 | 0.142866 | -363.878529 | -363.87134 | -363.870396 | -363.909746 | 28.061 | CC12CC1CC(=N)O2 | CC12CC1CC(=N)O2 | true | CC1CC2CC2(C)C1 | N=C1CC2CC2O1 | 111.144 | 29.9407 | 1.16257 | 2 | 1 |
34,930 | 4.82157 | 0.99175 | 0.916 | 2.1174 | 81.25 | -0.2298 | 0.03 | 0.2598 | 1,277.7528 | 0.13548 | -380.750379 | -380.742461 | -380.741517 | -380.782723 | 30.932 | C#CC1C2N1CC21CN1 | C#CC1C2N1CC21CN1 | true | CCC1C2CC3(CC3)C12 | C1C2N1CC21CN1 | 120.155 | 33.8487 | -0.972 | 2 | 1 |
106,409 | 2.47438 | 1.39947 | 1.30345 | 1.4561 | 79.25 | -0.2455 | 0.0766 | 0.3221 | 1,135.9529 | 0.180876 | -424.16754 | -424.158215 | -424.15727 | -424.201237 | 35.854 | COC12CC(C1)C2(C)O | COC12CC(C1)C2(C)O | true | CCC12CC(C1)C2(C)C | C1C2CC1C2 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
55,963 | 4.31951 | 0.92399 | 0.88197 | 5.3527 | 73.55 | -0.2356 | 0.0022 | 0.2379 | 1,334.7665 | 0.148441 | -439.11627 | -439.108015 | -439.10707 | -439.150076 | 30.42 | [O-]C(=O)C[NH+]1CC=CC1 | O=C([O-])C[NH+]1CC=CC1 | false | CC(C)CC1CCCC1 | C1=CC[NH2+]C1 | 127.143 | 29.7107 | -2.809 | 2 | 1 |
63,825 | 3.16178 | 1.48019 | 1.32427 | 2.2525 | 77.75 | -0.2125 | 0.0667 | 0.2792 | 1,043.3631 | 0.170719 | -403.069912 | -403.061861 | -403.060917 | -403.101791 | 32.822 | CC1(O)CN2C3CC3C12 | CC1(O)CN2C3CC3C21 | false | CC1(C)CC2C3CC3C21 | C1CN2C1C1CC12 | 125.171 | 33.0128 | -0.1763 | 2 | 1 |
80,176 | 2.22641 | 1.67282 | 1.43052 | 2.5726 | 74.21 | -0.2481 | -0.0291 | 0.219 | 1,024.5065 | 0.159221 | -423.043794 | -423.035338 | -423.034394 | -423.076675 | 32.529 | CC1C2CC(=O)C(O)C12 | CC1C2CC(=O)C(O)C12 | true | CC1CC2C(C)C2C1C | O=C1CC2CC2C1 | 126.155 | 31.7748 | 0.2022 | 2 | 1 |
97,901 | 5.29212 | 0.57539 | 0.54006 | 1.1565 | 88.26 | -0.2433 | 0.0286 | 0.2718 | 2,054.2653 | 0.15545 | -385.827867 | -385.816857 | -385.815913 | -385.866892 | 38.202 | CCC#CCC(O)C#C | C#CC(O)CC#CCC | false | CCCCCC(C)CC | 122.167 | 37.5238 | 0.784 | 1 | 1 | |
72,777 | 2.39003 | 1.74475 | 1.33487 | 2.4092 | 82.16 | -0.2332 | -0.0143 | 0.2189 | 1,037.1421 | 0.159157 | -385.89696 | -385.888776 | -385.887832 | -385.929502 | 31.84 | CC12CCC1=CCC2=O | CC12CCC1=CCC2=O | true | CC1CCC2CCC12C | O=C1CC=C2CCC12 | 122.167 | 35.048 | 1.6857 | 1 | 0 |
25,780 | 4.36849 | 1.03912 | 0.84383 | 3.4694 | 75.53 | -0.2304 | -0.0253 | 0.2051 | 1,321.767 | 0.124004 | -437.960412 | -437.95138 | -437.950435 | -437.995242 | 31.771 | CC1=COC(=C1)C(N)=O | Cc1coc(C(N)=O)c1 | false | CC1CCC(C(C)C)C1 | c1ccoc1 | 125.127 | 31.9629 | 0.68692 | 2 | 1 |
13,807 | 3.44135 | 1.68189 | 1.3381 | 6.4911 | 57.92 | -0.2519 | 0.0065 | 0.2584 | 916.6682 | 0.119275 | -436.943078 | -436.935548 | -436.934604 | -436.975218 | 27.403 | [NH3+]CC1OC1C([O-])=O | [NH3+]CC1OC1C(=O)[O-] | false | CCC1CC1C(C)C | C1CO1 | 117.104 | 21.4231 | -3.2544 | 3 | 1 |
96,992 | 2.84752 | 1.34886 | 1.11204 | 1.2288 | 78.76 | -0.2387 | 0.0286 | 0.2673 | 1,174.3533 | 0.159344 | -419.183111 | -419.17403 | -419.173086 | -419.217206 | 33.205 | CN=C1OC2CCC12N | CN=C1OC2CCC12N | true | CCC1CC2CCC12C | N=C1OC2CCC12 | 126.159 | 34.3844 | -0.0952 | 3 | 1 |
53,470 | 4.54736 | 0.69146 | 0.6093 | 3.1862 | 87.09 | -0.2343 | 0.0331 | 0.2674 | 1,867.2698 | 0.167462 | -403.152049 | -403.140493 | -403.139549 | -403.191456 | 38.122 | CC#CCC(=O)N(C)C | CC#CCC(=O)N(C)C | true | CCCCC(C)C(C)C | 125.171 | 36.761 | 0.488 | 1 | 0 | |
13,586 | 3.70439 | 1.37954 | 1.23236 | 2.2101 | 64.17 | -0.247 | -0.0966 | 0.1505 | 1,011.7103 | 0.117028 | -399.788979 | -399.780802 | -399.779858 | -399.82215 | 28.615 | CC1NC1C(=O)C=O | CC1NC1C(=O)C=O | true | CCC(C)C1CC1C | C1CN1 | 113.116 | 27.4567 | -0.8853 | 3 | 1 |
89,442 | 3.03582 | 1.61416 | 1.30488 | 2.1693 | 78.37 | -0.1962 | 0.0835 | 0.2797 | 1,048.6535 | 0.170917 | -403.098155 | -403.090199 | -403.089255 | -403.130134 | 31.918 | CN1CC2(C)OC3C1C23 | CN1CC2(C)OC3C1C32 | false | CC1CC2(C)CC3C1C32 | C1NC2C3OC1C23 | 125.171 | 33.186 | 0.0877 | 2 | 0 |
110,953 | 2.62512 | 1.212 | 1.03345 | 3.1657 | 83.7 | -0.2323 | 0.0155 | 0.2478 | 1,280.5973 | 0.181519 | -387.069021 | -387.059705 | -387.058761 | -387.10321 | 34.938 | CCC1C2CC1(C)C2=O | CCC1C2CC1(C)C2=O | true | CCC1C2CC1(C)C2C | O=C1C2CC1C2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
33,560 | 2.20031 | 1.66705 | 1.22951 | 4.5717 | 73.84 | -0.2757 | -0.0202 | 0.2555 | 1,036.9475 | 0.099277 | -399.510812 | -399.502616 | -399.501672 | -399.54397 | 29.909 | C#CC1(OCC=C1)C#N | C#CC1(C#N)C=CCO1 | false | CCC1(CC)CCCC1 | C1=CCOC1 | 119.123 | 32.269 | 0.46838 | 2 | 0 |
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 |
71,960 | 2.89822 | 1.88133 | 1.6524 | 1.5124 | 76.43 | -0.2073 | 0.0851 | 0.2924 | 921.6465 | 0.17436 | -403.138979 | -403.132191 | -403.131247 | -403.169623 | 29.006 | CC12CN3CC(O1)C2C3 | CC12CN3CC(O1)C2C3 | true | CC12CC3CC(C1)C2C3 | C1C2OC3CN1CC23 | 125.171 | 33.208 | 0.0893 | 2 | 0 |
31,568 | 3.36586 | 1.09093 | 0.83254 | 1.9293 | 77.48 | -0.1625 | 0.0659 | 0.2284 | 1,368.0541 | 0.145907 | -439.109943 | -439.099793 | -439.098849 | -439.145877 | 35.437 | COC1=CC(O)=C(C)N1 | COc1cc(O)c(C)[nH]1 | false | CCC1CC(C)C(C)C1 | c1cc[nH]c1 | 127.143 | 33.7465 | 1.03732 | 2 | 2 |
121,543 | 6.22139 | 0.46984 | 0.45228 | 2.2541 | 87.85 | -0.232 | 0.0365 | 0.2685 | 2,412.8758 | 0.169637 | -403.079923 | -403.069528 | -403.068584 | -403.118053 | 35.39 | COCCC#CC1CN1 | COCCC#CC1CN1 | true | CCCCCCC1CC1 | C1CN1 | 125.171 | 36.0597 | -0.0019 | 2 | 1 |
101,398 | 3.21562 | 0.96759 | 0.88473 | 2.242 | 72.28 | -0.2573 | -0.0324 | 0.225 | 1,360.6772 | 0.156435 | -460.152049 | -460.14226 | -460.141316 | -460.187347 | 34.731 | CC(CO)C1OCC1=O | CC(CO)C1OCC1=O | true | CCC(C)C1CCC1C | O=C1COC1 | 130.143 | 30.9968 | -0.4173 | 3 | 1 |
87,943 | 3.97623 | 1.12427 | 1.01519 | 5.013 | 65.67 | -0.2538 | 0.0531 | 0.3069 | 1,161.8878 | 0.124491 | -475.048833 | -475.040709 | -475.039765 | -475.082036 | 30.286 | OC1CC11CNC(=O)O1 | O=C1NCC2(CC2O)O1 | false | CC1CCC2(C1)CC2C | O=C1NCC2(CC2)O1 | 129.115 | 27.8385 | -0.7704 | 3 | 2 |
126,181 | 3.98674 | 1.00913 | 0.86602 | 2.0106 | 69.58 | -0.276 | -0.0315 | 0.2445 | 1,329.5538 | 0.135595 | -455.146524 | -455.137741 | -455.136797 | -455.18079 | 31.197 | CCC(O)C1=NOC=N1 | CCC(O)c1ncon1 | false | CCC(C)C1CCCC1 | c1ncon1 | 128.131 | 29.5488 | 0.513 | 4 | 1 |
69,505 | 2.43632 | 1.61074 | 1.33467 | 1.7529 | 82.26 | -0.2405 | 0.0875 | 0.328 | 1,096.9269 | 0.180208 | -387.054553 | -387.045254 | -387.04431 | -387.087732 | 35.847 | CC12CC1(C)C1(C)OC21 | CC12CC1(C)C1(C)OC21 | true | CC12CC1C1(C)CC21C | C1C2C1C1OC21 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
7,196 | 5.58597 | 0.71523 | 0.6659 | 1.2801 | 82.81 | -0.2601 | 0.0724 | 0.3325 | 1,805.1952 | 0.22136 | -351.421654 | -351.410832 | -351.409888 | -351.457895 | 38.569 | CCCC(O)CCC | CCCC(O)CCC | true | CCCC(C)CCC | 116.204 | 35.8228 | 1.9475 | 1 | 1 | |
27,788 | 1.93896 | 1.77898 | 0.93375 | 5.2769 | 81.66 | -0.1981 | -0.0132 | 0.1849 | 1,215.7722 | 0.137758 | -418.096691 | -418.088328 | -418.087384 | -418.12934 | 32.384 | CC1=CC(N)=CC(=O)N1 | Cc1cc(N)cc(=O)[nH]1 | false | CC1CC(C)CC(C)C1 | O=c1cccc[nH]1 | 124.143 | 36.2121 | 0.26552 | 2 | 2 |
55,229 | 3.1445 | 1.2753 | 1.02011 | 3.2579 | 61.29 | -0.2704 | -0.044 | 0.2264 | 1,133.0895 | 0.11147 | -494.967816 | -494.959465 | -494.958521 | -495.002331 | 28.961 | CC(=O)C1COC(=O)O1 | CC(=O)C1COC(=O)O1 | true | CC1CCC(C(C)C)C1 | O=C1OCCO1 | 130.099 | 26.902 | 0.1108 | 4 | 0 |
111,817 | 2.64242 | 1.41511 | 1.09132 | 1.9476 | 75.41 | -0.2424 | -0.0287 | 0.2137 | 1,165.7373 | 0.158598 | -423.011219 | -423.002645 | -423.001701 | -423.044951 | 31.641 | CCC1C2OCC2C1=O | CCC1C(=O)C2COC12 | false | CCC1C(C)C2CCC12 | O=C1CC2OCC12 | 126.155 | 32.018 | 0.6103 | 2 | 0 |
16,642 | 3.16741 | 2.38763 | 1.60818 | 3.4285 | 56.49 | -0.2627 | -0.0353 | 0.2275 | 776.3566 | 0.106906 | -419.678038 | -419.671339 | -419.670394 | -419.708905 | 25.416 | OC1C2OC2CC1=O | O=C1CC2OC2C1O | false | CC1CC2CC2C1C | O=C1CC2OC2C1 | 114.1 | 24.2918 | -0.9125 | 3 | 1 |
84,133 | 2.53897 | 1.5044 | 1.08246 | 1.2202 | 80.63 | -0.2291 | 0.0304 | 0.2595 | 1,187.621 | 0.170184 | -403.167652 | -403.158706 | -403.157762 | -403.201548 | 33.845 | CC1N=C(C)OC11CC1 | CC1=NC(C)C2(CC2)O1 | false | CC1CC(C)C2(CC2)C1 | C1=NCC2(CC2)O1 | 125.171 | 35.621 | 1.3561 | 2 | 0 |
62,001 | 3.90321 | 0.68704 | 0.63893 | 2.3968 | 75.08 | -0.2474 | 0.0305 | 0.2779 | 1,727.8576 | 0.14457 | -439.082111 | -439.071501 | -439.070557 | -439.119091 | 37.42 | NC(=O)CCC(O)C#C | C#CC(O)CCC(N)=O | false | CCC(C)CCC(C)C | 127.143 | 33.2682 | -0.754 | 2 | 2 | |
54,622 | 3.79778 | 1.04756 | 0.82946 | 5.6705 | 74.58 | -0.2459 | -0.0743 | 0.1716 | 1,305.8557 | 0.124194 | -437.960237 | -437.951407 | -437.950463 | -437.995116 | 31.21 | NC(=O)C1=CC(=O)CC1 | NC(=O)C1=CC(=O)CC1 | true | CC1CCC(C(C)C)C1 | O=C1C=CCC1 | 125.127 | 31.5184 | -0.239 | 2 | 1 |
67,979 | 3.09172 | 1.73819 | 1.2919 | 3.183 | 77.55 | -0.2516 | 0.0233 | 0.275 | 996.3226 | 0.149354 | -401.928208 | -401.921149 | -401.920205 | -401.95932 | 28.981 | CC12OC(=N)C3C1CC23 | CC12OC(=N)C3C1CC32 | false | CC1CC2(C)C3CC2C13 | N=C1OC2C3CC2C13 | 123.155 | 32.3037 | 1.01847 | 2 | 1 |
42,808 | 2.78545 | 1.5279 | 1.25016 | 4.0169 | 65.37 | -0.2718 | -0.038 | 0.2339 | 987.3468 | 0.101758 | -436.680334 | -436.67325 | -436.672306 | -436.712251 | 26.584 | O=C1C2CC(C#N)C1O2 | N#CC1CC2OC1C2=O | false | CCC1CC2CC1C2C | O=C1C2CCC1O2 | 123.111 | 27.388 | -0.13362 | 3 | 0 |
114,110 | 3.16168 | 1.16551 | 0.99302 | 1.2923 | 71.1 | -0.243 | 0.0599 | 0.3029 | 1,221.89 | 0.158174 | -460.114573 | -460.105666 | -460.104722 | -460.148465 | 33.336 | OCC1CC2(O)COC12 | OCC1CC2(O)COC12 | true | CCC1CC2(C)CCC12 | C1CC2OCC12 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
126,093 | 3.13431 | 1.29988 | 0.96275 | 2.4703 | 76.25 | -0.2423 | -0.0719 | 0.1705 | 1,163.2102 | 0.111538 | -453.942786 | -453.934392 | -453.933447 | -453.976315 | 29.655 | CC1OCC2=C1ON=N2 | CC1OCc2nnoc21 | false | CC1CCC2CCCC12 | C1OCc2onnc21 | 126.115 | 27.502 | 0.6608 | 4 | 0 |
64,453 | 2.19934 | 1.7717 | 1.28895 | 3.2876 | 71.57 | -0.2515 | 0.009 | 0.2605 | 1,058.4132 | 0.158396 | -460.202752 | -460.193883 | -460.192939 | -460.236125 | 33.417 | CC1(C)OCCOC1=O | CC1(C)OCCOC1=O | true | CC1CCCCC1(C)C | O=C1COCCO1 | 130.143 | 30.99 | 0.3384 | 3 | 0 |
38,359 | 2.29003 | 1.869 | 1.31412 | 0.789 | 90.2 | -0.2215 | 0.0119 | 0.2333 | 1,073.9613 | 0.209374 | -351.123759 | -351.116127 | -351.115182 | -351.155177 | 32.509 | C1C2CC1CC=CCC2 | C1=CCC2CC(CC1)C2 | false | C1CCC2CC(CC1)C2 | C1=CCC2CC(CC1)C2 | 122.211 | 39.205 | 2.7527 | 0 | 0 |
53,467 | 5.0018 | 0.69068 | 0.6114 | 1.3902 | 75.28 | -0.2386 | -0.065 | 0.1736 | 1,766.2519 | 0.120975 | -437.913037 | -437.902611 | -437.901667 | -437.951047 | 34.986 | CC#CCC(=O)C(N)=O | CC#CCC(=O)C(N)=O | true | CCCCC(C)C(C)C | 125.127 | 32.2684 | -0.5458 | 2 | 1 | |
91,251 | 3.80608 | 1.20507 | 0.997 | 4.6082 | 80.07 | -0.2399 | -0.0263 | 0.2136 | 1,195.2101 | 0.149201 | -401.974553 | -401.9668 | -401.965856 | -402.006694 | 30.425 | CC1CC2NC(=O)C=C12 | CC1CC2NC(=O)C=C12 | true | CC1CC2CC(C)C2C1 | O=C1C=C2CCC2N1 | 123.155 | 33.7947 | 0.451 | 1 | 1 |
127,439 | 3.21628 | 1.29583 | 0.93448 | 2.6086 | 82.54 | -0.2411 | -0.0294 | 0.2117 | 1,225.2798 | 0.12378 | -396.936362 | -396.927378 | -396.926434 | -396.970495 | 31.714 | CN1N=C(C)N=C1C#C | C#Cc1nc(C)nn1C | false | CCC1CC(C)CC1C | c1nc[nH]n1 | 121.143 | 33.675 | 0.10482 | 3 | 0 |
117,060 | 4.39144 | 0.8019 | 0.68682 | 1.4422 | 76.28 | -0.2305 | -0.0284 | 0.2021 | 1,666.5506 | 0.157414 | -456.384486 | -456.373849 | -456.372905 | -456.4217 | 36.146 | CCOC(=O)C(=N)NC | CCOC(=O)C(=N)NC | true | CCCC(C)C(C)CC | 130.147 | 33.4194 | -0.25383 | 3 | 2 | |
7,937 | 3.88872 | 1.80762 | 1.25346 | 1.012 | 64.91 | -0.2414 | 0.0061 | 0.2475 | 924.2677 | 0.120524 | -396.04595 | -396.038249 | -396.037305 | -396.078393 | 27.322 | CN1CC(=N)NC1=O | CN1CC(=N)NC1=O | true | CC1CC(C)C(C)C1 | N=C1CNC(=O)N1 | 113.12 | 28.8884 | -0.38133 | 2 | 2 |
79,006 | 3.89009 | 1.66037 | 1.41838 | 1.659 | 79.68 | -0.2218 | -0.0027 | 0.2191 | 950.7609 | 0.148467 | -364.677738 | -364.671059 | -364.670115 | -364.708308 | 28.226 | CC1N2C3C4C=CC13C24 | CC1N2C3C4C=CC13C42 | false | CC1C2C3C4CCC13C42 | C1=CC23CN4C2C1C43 | 119.167 | 33.94 | 0.6273 | 1 | 0 |
67,911 | 2.41199 | 1.839 | 1.32716 | 3.4278 | 71.29 | -0.2281 | -0.0246 | 0.2035 | 980.0685 | 0.134921 | -421.783497 | -421.775962 | -421.775018 | -421.815209 | 30.387 | OC12CC(=O)C1C1CC21 | O=C1CC2(O)C3CC3C12 | false | CC1CC2(C)C3CC3C12 | O=C1CC2C3CC3C12 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
130,257 | 3.21159 | 1.49701 | 1.0262 | 7.8876 | 65.34 | -0.254 | -0.0719 | 0.1821 | 1,056.9111 | 0.090507 | -486.079587 | -486.072039 | -486.071095 | -486.111633 | 28.735 | NC1=NOC(=O)N=C1N | Nc1noc(=O)nc1N | false | CC1CCC(C)C(C)C1 | O=c1nccno1 | 128.091 | 29.3928 | -1.4058 | 6 | 2 |
107,941 | 3.70719 | 1.18858 | 1.07788 | 1.5658 | 85.97 | -0.2346 | 0.0769 | 0.3115 | 1,245.2931 | 0.194199 | -367.176346 | -367.167523 | -367.166579 | -367.209492 | 34.484 | CCC12CC3N1C3(C)C2 | CCC12CC3N1C3(C)C2 | true | CCC12CC3C1C3(C)C2 | C1C2CC3C1N23 | 123.199 | 36.288 | 1.3855 | 1 | 0 |
117,947 | 3.19268 | 0.86347 | 0.73128 | 2.1591 | 80.82 | -0.2328 | 0.0635 | 0.2963 | 1,645.3152 | 0.19214 | -441.53018 | -441.518708 | -441.517764 | -441.56857 | 38.514 | CCCN(C)C(=O)OC | CCCN(C)C(=O)OC | true | CCCC(C)C(C)CC | 131.175 | 35.326 | 1.0946 | 2 | 0 | |
17,914 | 3.33248 | 2.22723 | 2.13602 | 1.4816 | 70.75 | -0.2368 | 0.0111 | 0.248 | 768.9292 | 0.156234 | -347.803327 | -347.796815 | -347.795871 | -347.833498 | 26.72 | CC1C2COC1C=C2 | CC1C2C=CC1OC2 | false | CC1C2CCC1CC2 | C1=CC2CC1CO2 | 110.156 | 31.534 | 1.2073 | 1 | 0 |
43,071 | 2.99335 | 2.06696 | 1.60617 | 2.9624 | 67.96 | -0.2457 | -0.0173 | 0.2283 | 833.5574 | 0.115783 | -416.803266 | -416.797187 | -416.796243 | -416.833658 | 24.461 | O=C1C2CC3N=CN1C23 | O=C1C2CC3N=CN1C32 | false | CC1C2CCC3CC1C32 | O=C1C2CC3N=CN1C32 | 122.127 | 31.021 | -0.3724 | 2 | 0 |
92,821 | 2.86783 | 1.76695 | 1.3016 | 1.1708 | 76.3 | -0.2322 | -0.0056 | 0.2267 | 993.6752 | 0.151052 | -398.154604 | -398.147266 | -398.146322 | -398.186182 | 28.991 | CC1CN=C2NC=NC12 | CC1CN=C2NC=NC21 | false | CC1CCC2CCCC12 | C1=NC2CCN=C2N1 | 123.159 | 36.8817 | 0.0347 | 3 | 1 |
89,457 | 2.15044 | 1.57991 | 1.42507 | 2.0931 | 77.8 | -0.2472 | 0.0684 | 0.3156 | 1,075.8778 | 0.180801 | -424.202474 | -424.193064 | -424.19212 | -424.236225 | 36.446 | CC12CCC1(O)CC2O | CC12CCC1(O)CC2O | true | CC1CC2(C)CCC12C | C1CC2CCC12 | 128.171 | 32.9146 | 0.2822 | 2 | 2 |
91,557 | 2.99827 | 1.29319 | 1.07545 | 0.7722 | 75.5 | -0.2405 | 0.0511 | 0.2916 | 1,166.549 | 0.160186 | -419.121829 | -419.113475 | -419.112531 | -419.15534 | 31.841 | OC1CN2CC12C1CN1 | OC1CN2CC12C1CN1 | true | CC1CC2CC12C1CC1 | C1NC1C12CCN1C2 | 126.159 | 32.1015 | -1.6129 | 3 | 2 |
93,551 | 2.96655 | 1.29199 | 0.96543 | 3.128 | 77.95 | -0.2276 | -0.0214 | 0.2062 | 1,231.401 | 0.158626 | -423.040099 | -423.031326 | -423.030382 | -423.074681 | 32.631 | CC1OCC(=O)CC=C1 | CC1C=CCC(=O)CO1 | false | CC1CCCC(C)CC1 | O=C1CC=CCOC1 | 126.155 | 34.178 | 0.9205 | 2 | 0 |
33,968 | 2.433 | 1.69449 | 1.20411 | 0.9323 | 80.06 | -0.2324 | 0.03 | 0.2624 | 1,056.9961 | 0.133879 | -384.594829 | -384.586801 | -384.585857 | -384.627098 | 31.788 | C#CC12CC1OC21CC1 | C#CC12CC1OC21CC1 | true | CCC12CC1CC21CC1 | C1C2OC3(CC3)C12 | 120.151 | 32.721 | 0.9411 | 1 | 0 |
96,195 | 2.24857 | 1.54924 | 1.11249 | 2.0412 | 80.39 | -0.2367 | 0.0096 | 0.2464 | 1,178.2449 | 0.183168 | -424.229941 | -424.220986 | -424.220042 | -424.26362 | 34.484 | CC1=CCOCC(O)C1 | CC1=CCOCC(O)C1 | true | CC1CCCCC(C)C1 | C1=CCOCCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
36,363 | 3.92601 | 0.91839 | 0.8531 | 1.9869 | 77.87 | -0.2495 | 0.0481 | 0.2975 | 1,387.0919 | 0.146523 | -401.859937 | -401.851033 | -401.850089 | -401.89434 | 32.767 | C#CCC1OC1C1CN1 | C#CCC1OC1C1CN1 | true | CCCC1CC1C1CC1 | C1NC1C1CO1 | 123.155 | 33.9017 | -0.2511 | 2 | 1 |
128,328 | 4.89679 | 0.96001 | 0.81279 | 1.6001 | 71.96 | -0.1941 | 0.0485 | 0.2426 | 1,396.8068 | 0.137168 | -451.3455 | -451.336272 | -451.335328 | -451.379819 | 32.237 | CNC1=NNC(OC)=N1 | CNc1n[nH]c(OC)n1 | false | CCC1CCC(CC)C1 | c1nc[nH]n1 | 128.135 | 32.4814 | -0.145 | 4 | 2 |
78,281 | 2.39077 | 1.64449 | 1.26883 | 1.6086 | 80.42 | -0.2114 | 0.0615 | 0.2728 | 1,088.588 | 0.168297 | -403.03868 | -403.029264 | -403.02832 | -403.073057 | 35.299 | CN1C2C3C(O)C3C12C | CN1C2C3C(O)C3C21C | false | CC1C2C1C1(C)C(C)C21 | C1C2C1C1NC21 | 125.171 | 32.9428 | -0.3204 | 2 | 1 |
132,661 | 3.20183 | 1.40364 | 0.97882 | 3.1988 | 70.43 | -0.2074 | -0.0312 | 0.1762 | 1,095.7343 | 0.103134 | -474.215721 | -474.208379 | -474.207435 | -474.247293 | 28.812 | NC1=NC=C(F)N=C1N | Nc1ncc(F)nc1N | false | CC1CCC(C)C(C)C1 | c1cnccn1 | 128.11 | 30.8148 | -0.2199 | 4 | 2 |
7,543 | 2.96449 | 1.19575 | 1.00439 | 0.0735 | 86.05 | -0.2538 | 0.0865 | 0.3403 | 1,329.4031 | 0.221807 | -314.274216 | -314.264035 | -314.263091 | -314.309112 | 37.648 | CCCC1(C)CC1C | CCCC1(C)CC1C | true | CCCC1(C)CC1C | C1CC1 | 112.216 | 36.796 | 2.8326 | 0 | 0 |
89,269 | 2.52703 | 1.83588 | 1.36206 | 3.2732 | 70.37 | -0.2295 | 0.0561 | 0.2857 | 970.4863 | 0.148053 | -439.00661 | -438.999048 | -438.998104 | -439.038067 | 31.157 | OC1CC2(O)C3NC3C12 | OC1CC2(O)C3NC3C12 | true | CC1CC2(C)C3CC3C12 | C1CC2C1C1NC21 | 127.143 | 29.7753 | -1.5477 | 3 | 3 |
109,850 | 2.97179 | 1.18544 | 1.08498 | 1.5093 | 70.28 | -0.2346 | 0.0056 | 0.2403 | 1,194.2402 | 0.146052 | -476.172645 | -476.16342 | -476.162476 | -476.207172 | 33.132 | COC1C(O)C1OC=N | COC1C(O)C1OC=N | true | CCCC1C(C)C1CC | C1CC1 | 131.131 | 30.4605 | -0.63183 | 4 | 2 |
69,272 | 2.66921 | 1.61744 | 1.21072 | 5.4398 | 72.27 | -0.2558 | 0.0113 | 0.2671 | 1,058.8041 | 0.148298 | -439.104128 | -439.096113 | -439.095169 | -439.136741 | 30.677 | CC12CN1C(=O)OCC2 | CC12CCOC(=O)N1C2 | false | CC1CCCC2(C)CC12 | O=C1OCCC2CN12 | 127.143 | 31.076 | 0.601 | 2 | 0 |
45,007 | 2.44276 | 1.77537 | 1.16154 | 2.4443 | 72.04 | -0.2517 | -0.0183 | 0.2335 | 1,031.4651 | 0.127618 | -434.096251 | -434.089011 | -434.088067 | -434.128106 | 28.231 | N=C1CC2NC2C(=O)N1 | N=C1CC2NC2C(=O)N1 | true | CC1CC(C)C2CC2C1 | N=C1CC2NC2C(=O)N1 | 125.131 | 31.1981 | -1.17603 | 3 | 3 |
378 | 4.3707 | 3.32059 | 2.02436 | 3.2128 | 50.59 | -0.2865 | 0.0177 | 0.3042 | 619.0012 | 0.106659 | -286.495035 | -286.487984 | -286.48704 | -286.525708 | 23.771 | COC(C)C#N | COC(C)C#N | true | CCC(C)CC | 85.106 | 22.084 | 0.54488 | 2 | 0 | |
64,823 | 2.48337 | 1.36946 | 1.06232 | 3.185 | 73.45 | -0.2367 | -0.076 | 0.1607 | 1,173.8736 | 0.145171 | -439.077272 | -439.067894 | -439.06695 | -439.111831 | 33.763 | CC1(CC(=O)C=O)CN1 | CC1(CC(=O)C=O)CN1 | true | CCC(C)CC1(C)CC1 | C1CN1 | 127.143 | 32.0957 | -0.4936 | 3 | 1 |
42,997 | 2.36172 | 1.6866 | 1.30879 | 5.4668 | 69.13 | -0.2415 | -0.0415 | 0.1999 | 989.8514 | 0.114037 | -416.812731 | -416.805271 | -416.804327 | -416.845006 | 28.24 | O=C1C2CC2NC1C#N | N#CC1NC2CC2C1=O | false | CCC1CC2CC2C1C | O=C1CNC2CC12 | 122.127 | 29.4387 | -0.56062 | 3 | 1 |
55,129 | 2.55002 | 1.50361 | 1.15333 | 4.1555 | 68.56 | -0.2154 | 0.0312 | 0.2466 | 1,078.5322 | 0.135323 | -455.113987 | -455.105114 | -455.10417 | -455.148378 | 33.116 | NC(=O)C1NC2CC12O | NC(=O)C1NC2CC21O | false | CC(C)C1CC2CC21C | C1NC2CC12 | 128.131 | 29.4729 | -2.0531 | 3 | 3 |
85,736 | 3.16076 | 1.18195 | 1.00381 | 0.9133 | 87.89 | -0.2515 | 0.059 | 0.3105 | 1,263.4589 | 0.18302 | -349.92883 | -349.92015 | -349.919206 | -349.96184 | 34.453 | CC1CC(C#C)C2CC12 | C#CC1CC(C)C2CC12 | false | CCC1CC(C)C2CC12 | C1CC2CC2C1 | 120.195 | 37.701 | 1.9117 | 0 | 0 |
96,023 | 2.53557 | 1.15076 | 0.90069 | 4.2369 | 85.43 | -0.3086 | 0.0385 | 0.3471 | 1,360.7945 | 0.195678 | -367.25373 | -367.244371 | -367.243427 | -367.288365 | 34.877 | CC1CCCC1CC#N | CC1CCCC1CC#N | true | CCCC1CCCC1C | C1CCCC1 | 123.199 | 36.735 | 2.33628 | 1 | 0 |
90,615 | 3.77841 | 1.16526 | 1.08718 | 0.228 | 89.55 | -0.225 | 0.0901 | 0.3151 | 1,256.7631 | 0.206141 | -351.11347 | -351.104877 | -351.103932 | -351.146026 | 34.837 | CC1CC2C1C1CC21C | CC1CC2C1C1CC21C | true | CC1CC2C1C1CC21C | C1CC2C1C1CC21 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
9,974 | 3.26739 | 1.44242 | 1.04204 | 4.0395 | 64.53 | -0.2963 | -0.0204 | 0.2758 | 1,039.4273 | 0.082197 | -340.365439 | -340.357312 | -340.356368 | -340.398506 | 27.897 | C#CCC(C#N)C#N | C#CCC(C#N)C#N | true | CCCC(CC)CC | 104.112 | 28.166 | 0.67306 | 2 | 0 | |
83,080 | 2.53532 | 1.74932 | 1.54326 | 4.3989 | 72.39 | -0.2139 | -0.0197 | 0.1942 | 943.548 | 0.137531 | -418.006913 | -417.999273 | -417.998329 | -418.038724 | 29.644 | CC1C2NC=NC1C2=O | CC1C2N=CNC1C2=O | false | CC1C2CCCC1C2C | O=C1C2CC1NC=N2 | 124.143 | 33.3747 | -0.4261 | 3 | 1 |
121,202 | 2.4842 | 0.98894 | 0.76375 | 2.5052 | 77.42 | -0.2536 | 0.0209 | 0.2745 | 1,482.6706 | 0.157059 | -422.958398 | -422.948566 | -422.947622 | -422.994408 | 34.817 | OCCC1COC1C#C | C#CC1OCC1CCO | false | CCCC1CCC1CC | C1COC1 | 126.155 | 33.7658 | 0.017 | 2 | 1 |
42,837 | 2.64253 | 1.8625 | 1.66907 | 1.0717 | 67.64 | -0.2412 | -0.0287 | 0.2125 | 876.9021 | 0.125881 | -437.843653 | -437.837035 | -437.836091 | -437.8745 | 26.647 | O=C1C2CN3CC3C1O2 | O=C1C2CN3CC3C1O2 | true | CC1C2CC3CC3C1C2 | O=C1C2CN3CC3C1O2 | 125.127 | 29.029 | -0.9793 | 3 | 0 |
38,041 | 3.6048 | 1.53413 | 1.23395 | 2.5813 | 76.55 | -0.2294 | 0.0027 | 0.2321 | 1,013.76 | 0.151145 | -401.919344 | -401.912545 | -401.911601 | -401.95053 | 27.478 | C1OCC2=CC3NC3C12 | C1=C2COCC2C2NC12 | false | C1CC2CC3CC3C2C1 | C1=C2COCC2C2NC12 | 123.155 | 33.1037 | -0.0868 | 2 | 1 |
96,208 | 2.76831 | 1.37685 | 0.96746 | 2.9042 | 77.18 | -0.2549 | -0.0469 | 0.208 | 1,175.3398 | 0.13793 | -418.020055 | -418.011804 | -418.010859 | -418.052947 | 30.96 | NC1COCC=C1C#N | N#CC1=CCOCC1N | false | CCC1CCCCC1C | C1=CCOCC1 | 124.143 | 32.4904 | -0.20612 | 3 | 1 |
63,580 | 3.13039 | 1.33865 | 1.16018 | 2.0385 | 73.42 | -0.2295 | 0.0075 | 0.237 | 1,102.0723 | 0.147171 | -439.084954 | -439.076557 | -439.075613 | -439.117794 | 32.109 | CC1(O)CC11COC=N1 | CC1(O)CC12COC=N2 | false | CC1(C)CC12CCCC2 | C1=NC2(CC2)CO1 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
74,047 | 3.01211 | 1.36238 | 0.95057 | 5.8305 | 80.57 | -0.2279 | -0.069 | 0.1589 | 1,203.7176 | 0.137101 | -418.054969 | -418.046456 | -418.045512 | -418.088606 | 31.218 | CC1=CC(=O)C(=N)NC1 | CC1=CC(=O)C(=N)NC1 | true | CC1CCC(C)C(C)C1 | N=C1NCC=CC1=O | 124.143 | 34.4934 | 0.08227 | 2 | 2 |
17,877 | 3.26085 | 2.11273 | 1.94956 | 2.2259 | 63.44 | -0.248 | -0.0209 | 0.2271 | 774.4859 | 0.132382 | -383.744203 | -383.737745 | -383.736801 | -383.774758 | 25.154 | O=C1C2CCCC1O2 | O=C1C2CCCC1O2 | true | CC1C2CCCC1C2 | O=C1C2CCCC1O2 | 112.128 | 27.519 | 0.5068 | 2 | 0 |
9,305 | 6.14142 | 0.86066 | 0.81506 | 2.7728 | 74.35 | -0.2427 | -0.0595 | 0.1832 | 1,423.737 | 0.152398 | -381.142295 | -381.132911 | -381.131966 | -381.177096 | 32.988 | CCCN=C(N)C=O | CCCN=C(N)C=O | true | CCCCC(C)CC | 114.148 | 32.8444 | -0.0475 | 2 | 1 | |
43,634 | 5.44538 | 0.85126 | 0.76575 | 2.6423 | 80.99 | -0.2286 | -0.0229 | 0.2057 | 1,479.3536 | 0.170404 | -403.1252 | -403.116685 | -403.115741 | -403.159098 | 31.996 | O=C1CN(C1)C1CCC1 | O=C1CN(C2CCC2)C1 | false | CC1CC(C2CCC2)C1 | O=C1CN(C2CCC2)C1 | 125.171 | 34.219 | 0.4236 | 2 | 0 |
69,320 | 2.65534 | 1.29866 | 1.23254 | 0.1519 | 91.96 | -0.2526 | 0.0804 | 0.333 | 1,230.2826 | 0.229096 | -352.377119 | -352.367643 | -352.366699 | -352.410175 | 38.472 | CC12CC1C(C)(C)CC2 | CC1(C)CCC2(C)CC12 | false | CC1(C)CCC2(C)CC12 | C1CC2CC2C1 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
119,105 | 1.86371 | 1.0266 | 0.72033 | 1.922 | 88.69 | -0.244 | 0.0348 | 0.2788 | 1,667.5397 | 0.179275 | -387.054162 | -387.043286 | -387.042342 | -387.092212 | 37.743 | CCCC1(CO1)C#CC | CC#CC1(CCC)CO1 | false | CCCC1(CCC)CC1 | C1CO1 | 124.183 | 37.041 | 1.5788 | 1 | 0 |
9,154 | 7.909 | 0.77824 | 0.71472 | 2.8982 | 83.32 | -0.2621 | -0.077 | 0.1851 | 1,511.522 | 0.103631 | -345.369809 | -345.36086 | -345.359916 | -345.404113 | 30.729 | CCC(=O)C#CC#C | C#CC#CC(=O)CC | false | CCCCC(C)CC | 106.124 | 31.907 | 0.6021 | 1 | 0 | |
11,498 | 4.12968 | 1.20005 | 1.00474 | 2.4139 | 66.07 | -0.2475 | -0.076 | 0.1714 | 1,141.1622 | 0.117831 | -399.817521 | -399.809433 | -399.808489 | -399.851901 | 28.238 | O=CC(=O)NC1CC1 | O=CC(=O)NC1CC1 | true | CCC(C)CC1CC1 | C1CC1 | 113.116 | 27.2287 | -0.5361 | 2 | 1 |
55,706 | 2.21824 | 1.36822 | 0.98649 | 2.1714 | 82.04 | -0.2366 | -0.0133 | 0.2233 | 1,251.8976 | 0.155797 | -385.866229 | -385.856356 | -385.855412 | -385.901677 | 36.196 | CC(=O)CC1(CC1)C#C | C#CC1(CC(C)=O)CC1 | false | CCC1(CC(C)C)CC1 | C1CC1 | 122.167 | 35.798 | 1.3789 | 1 | 0 |
59,308 | 2.61728 | 1.23531 | 0.92898 | 1.5024 | 80.59 | -0.2473 | 0.0211 | 0.2685 | 1,320.0148 | 0.182201 | -420.410293 | -420.400347 | -420.399403 | -420.445091 | 36.76 | CC(C)C1OC(=N)C1N | CC(C)C1OC(=N)C1N | true | CC(C)C1CC(C)C1C | N=C1CCO1 | 128.175 | 35.4131 | 0.34577 | 3 | 2 |
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