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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
132,794 | 2.35421 | 1.82315 | 1.02826 | 3.0103 | 68.5 | -0.2172 | -0.0032 | 0.2141 | 1,047.0732 | 0.101861 | -478.026166 | -478.018576 | -478.017632 | -478.057864 | 29.505 | NC1=C(F)C=NC=C1O | Nc1c(O)cncc1F | false | CC1CCCC(C)C1C | c1ccncc1 | 128.106 | 30.2722 | 0.5085 | 3 | 2 |
45,637 | 3.66712 | 0.94771 | 0.81558 | 4.2672 | 75.37 | -0.2532 | -0.0277 | 0.2256 | 1,358.8287 | 0.123824 | -400.798874 | -400.790569 | -400.789625 | -400.832905 | 30.076 | O=C1CC=C(CC#N)C1 | N#CCC1=CCC(=O)C1 | false | CCCC1CCC(C)C1 | O=C1CC=CC1 | 121.139 | 32.554 | 1.18938 | 2 | 0 |
93,315 | 2.11229 | 1.67084 | 1.13175 | 3.1122 | 78.61 | -0.2577 | 0.0158 | 0.2735 | 1,126.7186 | 0.14739 | -401.937826 | -401.929058 | -401.928114 | -401.971224 | 32.96 | CC1COC(=N)C1C#C | C#CC1C(=N)OCC1C | false | CCC1C(C)CCC1C | N=C1CCCO1 | 123.155 | 35.1657 | 0.87937 | 2 | 1 |
108,497 | 2.73902 | 1.55802 | 1.23003 | 1.9964 | 70.92 | -0.2458 | 0.0104 | 0.2562 | 1,045.7143 | 0.149147 | -439.086149 | -439.078315 | -439.077371 | -439.118909 | 29.891 | OCC12CCC1OC=N2 | OCC12CCC1OC=N2 | true | CCC12CCCC1CC2 | C1=NC2CCC2O1 | 127.143 | 32.4158 | -0.0616 | 3 | 1 |
13,235 | 7.58427 | 0.90471 | 0.86728 | 2.0085 | 67.5 | -0.2512 | 0.0252 | 0.2764 | 1,294.4459 | 0.128289 | -383.659954 | -383.65161 | -383.650666 | -383.693924 | 28.951 | C#CCOC1COC1 | C#CCOC1COC1 | true | CCCCC1CCC1 | C1COC1 | 112.128 | 29.392 | 0.035 | 2 | 0 |
7,066 | 6.84158 | 0.91971 | 0.857 | 4.9218 | 62.83 | -0.3101 | -0.0045 | 0.3056 | 1,246.1029 | 0.105973 | -378.744404 | -378.735836 | -378.734892 | -378.778189 | 29.289 | OC(CC#N)CC#N | N#CCC(O)CC#N | false | CCCC(C)CCC | 110.116 | 26.4668 | 0.17466 | 3 | 1 | |
109,792 | 2.90975 | 0.99049 | 0.86336 | 1.4147 | 83.73 | -0.2149 | 0.0726 | 0.2875 | 1,438.6847 | 0.193193 | -404.288704 | -404.278686 | -404.277742 | -404.324138 | 36.759 | CN1C(CO)C1C1CC1 | CN1C(CO)C1C1CC1 | true | CCC1C(C)C1C1CC1 | C1CC1C1CN1 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
34,450 | 3.47439 | 1.45116 | 1.2222 | 1.0013 | 85.71 | -0.2325 | 0.052 | 0.2845 | 1,062.734 | 0.160836 | -348.707159 | -348.699755 | -348.698811 | -348.738598 | 30.656 | C#CC12CCC3CC1C23 | C#CC12CCC3CC1C32 | false | CCC12CCC3CC1C32 | C1CC2C3CC1C23 | 118.179 | 35.587 | 1.6657 | 0 | 0 |
29,911 | 3.41232 | 1.30843 | 0.95152 | 2.0453 | 82.83 | -0.1852 | 0.0298 | 0.215 | 1,188.2813 | 0.123316 | -400.755957 | -400.746934 | -400.74599 | -400.789893 | 33.128 | CN1C=CC(C#C)=C1O | C#Cc1ccn(C)c1O | false | CCC1CCC(C)C1C | c1cc[nH]c1 | 121.139 | 35.0128 | 0.712 | 2 | 1 |
108,973 | 4.01756 | 1.19488 | 1.08194 | 1.7192 | 84.86 | -0.2097 | 0.0008 | 0.2105 | 1,202.0518 | 0.17235 | -365.936458 | -365.928796 | -365.927852 | -365.968814 | 30.504 | CCC1=CC2C3CN2C13 | CCC1=CC2C3CN2C13 | true | CCC1CC2C3CC2C13 | C1=CC2C3CN2C13 | 121.183 | 36.146 | 1.019 | 1 | 0 |
30,302 | 3.09609 | 1.64769 | 1.16575 | 3.6899 | 66.81 | -0.2026 | 0.0314 | 0.234 | 999.2556 | 0.115157 | -453.95764 | -453.950381 | -453.949437 | -453.989434 | 27.743 | OC1COC2=C1N=CN2 | OC1COc2[nH]cnc21 | false | CC1CCC2CCCC12 | c1nc2c([nH]1)OCC2 | 126.115 | 29.0425 | -0.1645 | 3 | 2 |
1,555 | 5.80938 | 1.29599 | 1.11153 | 3.9866 | 54.36 | -0.2801 | 0.0093 | 0.2894 | 993.5637 | 0.111993 | -361.711483 | -361.703327 | -361.702383 | -361.744271 | 27.734 | OCCC(O)C#N | N#CC(O)CCO | false | CCCC(C)CC | 101.105 | 23.3226 | -0.74672 | 3 | 2 | |
119,255 | 2.0068 | 1.11089 | 0.80051 | 3.2471 | 72.71 | -0.2717 | 0.0034 | 0.2751 | 1,443.7947 | 0.156597 | -460.162474 | -460.152612 | -460.151668 | -460.198036 | 35.011 | OCCC1(CC1)OC=O | O=COC1(CCO)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 130.143 | 30.8168 | 0.0744 | 3 | 1 |
19,681 | 4.45574 | 1.87781 | 1.67613 | 2.7253 | 67.51 | -0.2384 | -0.0203 | 0.2181 | 801.0526 | 0.131142 | -346.555478 | -346.549058 | -346.548114 | -346.586214 | 24.964 | O=CC1C2C3CC1C23 | O=CC1C2CC3C1C23 | false | CCC1C2CC3C1C23 | C1C2CC3C1C23 | 108.14 | 28.131 | 0.6972 | 1 | 0 |
56,908 | 2.28173 | 1.2695 | 1.00762 | 4.1052 | 83.75 | -0.2446 | 0.0304 | 0.2749 | 1,297.2801 | 0.179962 | -383.265737 | -383.255444 | -383.2545 | -383.300806 | 37.796 | CC(C#N)N1CC1(C)C | CC(C#N)N1CC1(C)C | true | CCC(C)C1CC1(C)C | C1CN1 | 124.187 | 35.86 | 0.99268 | 2 | 0 |
58,845 | 2.44767 | 1.44572 | 1.08077 | 2.9823 | 83.19 | -0.2362 | -0.0054 | 0.2308 | 1,204.9269 | 0.181276 | -387.094231 | -387.084953 | -387.084008 | -387.128374 | 35.202 | CC(C)C12CC1CC2=O | CC(C)C12CC1CC2=O | true | CC(C)C12CC1CC2C | O=C1CC2CC12 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
80,344 | 2.18349 | 1.48492 | 1.35712 | 3.6455 | 80.42 | -0.247 | 0.0252 | 0.2723 | 1,092.0988 | 0.158678 | -382.044958 | -382.036014 | -382.03507 | -382.078256 | 33.516 | CN1C2CC(C#N)C12C | CN1C2CC(C#N)C21C | false | CCC1CC2C(C)C12C | C1CC2NC12 | 122.171 | 33.676 | 0.60258 | 2 | 0 |
96,586 | 2.27396 | 1.49151 | 1.05364 | 0.5423 | 82.45 | -0.2318 | 0.0886 | 0.3204 | 1,240.3309 | 0.207093 | -425.425841 | -425.416878 | -425.415934 | -425.459039 | 35.139 | CC1CCCOCCO1 | CC1CCCOCCO1 | true | CC1CCCCCCC1 | C1CCOCCOC1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
90,998 | 3.40022 | 1.52718 | 1.50074 | 1.36 | 80.65 | -0.2326 | 0.0951 | 0.3277 | 1,003.4706 | 0.1862 | -387.092112 | -387.085165 | -387.08422 | -387.123019 | 29.577 | CC1OC2C3CC2C1C3 | CC1OC2C3CC1C2C3 | false | CC1CC2C3CC1C2C3 | C1OC2C3CC1C2C3 | 124.183 | 34.039 | 1.4297 | 1 | 0 |
21,121 | 5.26276 | 1.60159 | 1.23743 | 1.8548 | 71.97 | -0.2182 | -0.0467 | 0.1715 | 927.6236 | 0.108923 | -374.87341 | -374.866318 | -374.865373 | -374.904989 | 25.555 | CN=C1C=NNN=C1 | CN=c1cn[nH]nc1 | false | CCC1CCCCC1 | N=c1cn[nH]nc1 | 110.12 | 27.8697 | -0.6648 | 3 | 1 |
31,471 | 6.92461 | 0.91961 | 0.81602 | 6.6239 | 68.03 | -0.2496 | -0.0379 | 0.2117 | 1,306.4185 | 0.089683 | -452.778262 | -452.770398 | -452.769453 | -452.811323 | 27.37 | COC1=NC(=CO1)C#N | COc1nc(C#N)co1 | false | CCC1CCC(CC)C1 | c1cocn1 | 124.099 | 27.77 | 0.55488 | 4 | 0 |
28,198 | 4.43599 | 1.15835 | 0.94309 | 1.7588 | 88.7 | -0.1798 | 0.05 | 0.2297 | 1,282.1255 | 0.173875 | -366.069187 | -366.060938 | -366.059994 | -366.101925 | 31.776 | CC1=CC2=C(CCC2)N1 | Cc1cc2c([nH]1)CCC2 | false | CC1CC2CCCC2C1 | c1cc2c([nH]1)CCC2 | 121.183 | 37.5547 | 1.81182 | 0 | 1 |
26,552 | 2.32782 | 1.87419 | 1.04382 | 6.0894 | 77.23 | -0.1889 | -0.004 | 0.1849 | 1,079.7194 | 0.127576 | -434.126738 | -434.118674 | -434.11773 | -434.158794 | 31.485 | NC1=C(N)C(=O)C=CN1 | Nc1[nH]ccc(=O)c1N | false | CC1CCCC(C)C1C | O=c1cc[nH]cc1 | 125.131 | 35.8875 | -0.4607 | 3 | 3 |
130,350 | 3.1406 | 1.64976 | 1.16986 | 1.5808 | 66.43 | -0.2298 | -0.0108 | 0.219 | 997.9088 | 0.116589 | -450.10499 | -450.097704 | -450.09676 | -450.137252 | 27.174 | NC1COC2=NNN=C12 | NC1COc2n[nH]nc21 | false | CC1CCC2CCCC12 | C1Cc2n[nH]nc2O1 | 126.119 | 28.8061 | -0.8031 | 4 | 2 |
82,444 | 2.70688 | 1.70509 | 1.228 | 0.5792 | 75.13 | -0.2202 | 0.0721 | 0.2923 | 1,053.0549 | 0.157323 | -422.963607 | -422.954917 | -422.953973 | -422.996238 | 33.619 | CC12OC3C1C2(C)C3O | CC12OC3C(O)C1(C)C32 | false | CC1C2CC3(C)C2C13C | C1C2OC3C1C23 | 126.155 | 30.8818 | 0.1545 | 2 | 1 |
71,517 | 2.47905 | 1.56448 | 1.4494 | 4.2699 | 81.66 | -0.2899 | 0.0219 | 0.3118 | 1,017.4623 | 0.148066 | -364.765018 | -364.757256 | -364.756312 | -364.797027 | 30.442 | CC12CC3C1CC23C#N | CC12CC3C1CC32C#N | false | CCC12CC3C1CC32C | C1C2C3CC2C13 | 119.167 | 32.367 | 1.55608 | 1 | 0 |
125,186 | 3.60308 | 1.6564 | 1.14282 | 2.3316 | 66.64 | -0.2465 | -0.044 | 0.2026 | 979.1778 | 0.090777 | -452.739918 | -452.733206 | -452.732262 | -452.771449 | 24.845 | CC1=C2N=COC2=NO1 | Cc1onc2ocnc12 | false | CC1CCC2CCCC12 | c1nc2conc2o1 | 124.099 | 28.807 | 1.12422 | 4 | 0 |
12,395 | 3.08639 | 2.14043 | 1.32984 | 3.9897 | 69.26 | -0.2254 | 0.0602 | 0.2857 | 929.84 | 0.15657 | -381.175749 | -381.167809 | -381.166865 | -381.208204 | 28.995 | CN1CCCNC1=O | CN1CCCNC1=O | true | CC1CCCCC1C | O=C1NCCCN1 | 114.148 | 30.6457 | 0.0315 | 1 | 1 |
43,722 | 4.41325 | 1.12016 | 1.08038 | 2.9708 | 78.33 | -0.2526 | 0.0148 | 0.2674 | 1,164.886 | 0.148626 | -401.966842 | -401.95925 | -401.958306 | -401.999219 | 29.828 | N=C1CC2(CC=CC2)O1 | N=C1CC2(CC=CC2)O1 | true | CC1CC2(CCCC2)C1 | N=C1CC2(CC=CC2)O1 | 123.155 | 34.5337 | 1.47277 | 2 | 1 |
37,753 | 3.29756 | 2.05435 | 1.70158 | 1.2488 | 84.29 | -0.191 | -0.0346 | 0.1564 | 863.4367 | 0.162095 | -348.628061 | -348.621953 | -348.621009 | -348.657896 | 27.301 | C1C2C3C=C4CCC13C24 | C1=C2CCC34CC(C13)C24 | false | C1CC23CC4C2CC1C43 | C1=C2CCC34CC(C13)C24 | 118.179 | 34.837 | 1.9725 | 0 | 0 |
133,706 | 2.59891 | 1.23725 | 1.16004 | 3.2362 | 61.05 | -0.2439 | 0.0686 | 0.3125 | 1,129.9394 | 0.131232 | -549.503966 | -549.494597 | -549.493653 | -549.538217 | 34.411 | CC1CC1(N)C(F)(F)F | CC1CC1(N)C(F)(F)F | true | CC1CC1(C)C(C)(C)C | C1CC1 | 139.12 | 26.7544 | 1.286 | 1 | 1 |
78,091 | 2.64232 | 1.28688 | 1.03454 | 5.2953 | 80.71 | -0.2487 | 0.0197 | 0.2685 | 1,218.2956 | 0.158708 | -382.047193 | -382.038272 | -382.037328 | -382.080552 | 33.591 | CC1N2C(CC12C)C#N | CC1N2C(C#N)CC12C | false | CCC1CC2(C)C(C)C12 | C1CN2CC12 | 122.171 | 33.724 | 0.74508 | 2 | 0 |
108,868 | 2.53733 | 1.1873 | 0.85657 | 2.3481 | 82.33 | -0.2313 | 0.0286 | 0.2599 | 1,382.433 | 0.182159 | -424.233235 | -424.22379 | -424.222846 | -424.267597 | 35.134 | CC1OCCC(CO)=C1 | CC1C=C(CO)CCO1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 128.171 | 35.1998 | 0.7139 | 2 | 1 |
18,384 | 3.45932 | 2.23286 | 1.52141 | 2.3534 | 67.71 | -0.2367 | 0.0223 | 0.2591 | 834.4953 | 0.14537 | -363.850842 | -363.844264 | -363.84332 | -363.881369 | 25.957 | C1C2COC=NCC12 | C1=NCC2CC2CO1 | false | C1CCC2CC2CC1 | C1=NCC2CC2CO1 | 111.144 | 30.908 | 0.681 | 2 | 0 |
111,490 | 2.32134 | 1.48602 | 1.10998 | 2.8533 | 80.51 | -0.2361 | 0.0738 | 0.3099 | 1,186.3717 | 0.195768 | -404.326866 | -404.318041 | -404.317097 | -404.360047 | 34.523 | CC1CC2CN2C1CO | CC1CC2CN2C1CO | true | CCC1C(C)CC2CC21 | C1CC2CN2C1 | 127.187 | 35.1488 | 0.0713 | 2 | 1 |
128,500 | 2.86681 | 1.23496 | 0.88895 | 4.1542 | 72.38 | -0.2136 | 0.0058 | 0.2193 | 1,287.6974 | 0.137758 | -451.307457 | -451.298595 | -451.29765 | -451.341726 | 31.366 | COC1=C(C[NH3+])N=N[N-]1 | COc1[n-]nnc1C[NH3+] | false | CCC1CCCC1CC | c1c[n-]nn1 | 128.135 | 28.4961 | -1.8157 | 3 | 1 |
7,509 | 3.03615 | 1.29551 | 1.04231 | 1.5625 | 78.09 | -0.226 | 0.0426 | 0.2686 | 1,204.1769 | 0.150732 | -347.768915 | -347.759288 | -347.758344 | -347.804529 | 34.026 | CC#CC1(O)CC1C | CC#CC1(O)CC1C | true | CCCC1(C)CC1C | C1CC1 | 110.156 | 32.1808 | 0.7806 | 1 | 1 |
35,697 | 2.41112 | 1.55084 | 1.12333 | 3.6593 | 72.65 | -0.2568 | 0.0093 | 0.2661 | 1,097.161 | 0.136909 | -417.974715 | -417.966654 | -417.965709 | -418.007847 | 29.729 | N#CC1NCC11CCO1 | N#CC1NCC12CCO2 | false | CCC1CCC12CCC2 | C1CC2(CNC2)O1 | 124.143 | 30.7037 | -0.35912 | 3 | 1 |
5,888 | 4.11271 | 0.86339 | 0.84619 | 1.6556 | 75.05 | -0.2581 | 0.0652 | 0.3233 | 1,470.7158 | 0.197049 | -387.344368 | -387.333762 | -387.332818 | -387.37983 | 38.425 | CC(C)(O)CCCO | CC(C)(O)CCCO | true | CCCCC(C)(C)C | 118.176 | 32.6176 | 0.5298 | 2 | 2 | |
11,189 | 5.31069 | 1.43069 | 1.19552 | 4.8037 | 60.28 | -0.2682 | 0.0098 | 0.278 | 943.7013 | 0.096147 | -398.609447 | -398.602419 | -398.601475 | -398.640965 | 25.717 | O=C1NCC(O1)C#C | C#CC1CNC(=O)O1 | false | CCC1CCC(C)C1 | O=C1NCCO1 | 111.1 | 27.1047 | -0.272 | 2 | 1 |
123,451 | 3.89312 | 1.22814 | 1.15367 | 3.7987 | 65.64 | -0.2654 | -0.0562 | 0.2092 | 1,065.5474 | 0.114417 | -446.219592 | -446.212252 | -446.211307 | -446.252568 | 26.129 | C(C1CN1)N1N=NN=N1 | C1NC1Cn1nnnn1 | false | C1CCC(CC2CC2)C1 | C1NC1Cn1nnnn1 | 126.123 | 27.4027 | -1.9601 | 6 | 1 |
2,372 | 4.15323 | 1.87865 | 1.49554 | 2.2061 | 64.28 | -0.2434 | 0.073 | 0.3164 | 877.0549 | 0.158722 | -326.952955 | -326.944489 | -326.943545 | -326.985786 | 30.473 | CC(O)C1NC1C | CC(O)C1NC1C | true | CC(C)C1CC1C | C1CN1 | 101.149 | 28.0665 | -0.2725 | 2 | 2 |
12,618 | 3.6796 | 2.09118 | 1.345 | 4.4056 | 67.84 | -0.2253 | -0.0796 | 0.1457 | 862.0707 | 0.108099 | -378.760395 | -378.752961 | -378.752017 | -378.792894 | 26.214 | CN1C=CC(=O)C1=N | CN1C=CC(=O)C1=N | true | CC1CCC(C)C1C | N=C1NC=CC1=O | 110.116 | 29.6367 | -0.00813 | 2 | 1 |
24,336 | 3.56523 | 1.52699 | 1.10071 | 1.9644 | 87 | -0.1876 | 0.0122 | 0.1998 | 1,079.8858 | 0.151961 | -364.87259 | -364.865568 | -364.864624 | -364.90369 | 28.887 | C1CC2=CNC=C2C=C1 | C1=Cc2c[nH]cc2CC1 | false | C1CCC2CCCC2C1 | C1=Cc2c[nH]cc2CC1 | 119.167 | 38.1477 | 1.9741 | 0 | 1 |
25,077 | 3.35578 | 1.72653 | 1.14815 | 3.7448 | 76.55 | -0.1837 | -0.0208 | 0.1629 | 988.5539 | 0.115954 | -416.876479 | -416.86965 | -416.868705 | -416.907634 | 26.769 | O=C1NC=C2C=CCN12 | O=c1[nH]cc2n1CC=C2 | false | CC1CCC2CCCC12 | O=c1[nH]cc2n1CC=C2 | 122.127 | 34.0867 | 0.2032 | 2 | 1 |
76,348 | 1.97716 | 1.69315 | 1.31894 | 4.1061 | 71.09 | -0.2501 | -0.0378 | 0.2123 | 1,066.591 | 0.157464 | -460.155027 | -460.14563 | -460.144685 | -460.18901 | 34.818 | CC1C(O)C(C=O)C1O | CC1C(O)C(C=O)C1O | true | CCC1C(C)C(C)C1C | C1CCC1 | 130.143 | 30.7316 | -0.827 | 3 | 2 |
49,981 | 4.22077 | 1.14416 | 1.04374 | 2.4184 | 71.47 | -0.2569 | -0.0055 | 0.2514 | 1,135.5449 | 0.123342 | -437.790453 | -437.782956 | -437.782012 | -437.8228 | 28.28 | O=CN1CC11C2CC1O2 | O=CN1CC12C1CC2O1 | false | CCC1CC12C1CC2C1 | C1C2OC1C21CN1 | 125.127 | 28.779 | -0.6317 | 2 | 0 |
108,753 | 2.21375 | 1.3089 | 0.86663 | 5.3937 | 80.12 | -0.2288 | -0.0353 | 0.1935 | 1,328.6736 | 0.158272 | -423.064661 | -423.055341 | -423.054397 | -423.099412 | 33.901 | CC1CC(=O)C=C1CO | CC1CC(=O)C=C1CO | true | CCC1CC(C)CC1C | O=C1C=CCC1 | 126.155 | 33.9568 | 0.514 | 2 | 1 |
112,875 | 2.45221 | 1.2559 | 1.00895 | 3.6963 | 82.69 | -0.234 | 0.0366 | 0.2706 | 1,304.7567 | 0.19508 | -404.412585 | -404.40297 | -404.402026 | -404.44744 | 35.852 | CCC1CC(C)NC1=O | CCC1CC(C)NC1=O | true | CCC1CC(C)CC1C | O=C1CCCN1 | 127.187 | 36.0027 | 0.921 | 1 | 1 |
19,687 | 5.10024 | 1.51104 | 1.37167 | 1.8331 | 74.05 | -0.2338 | 0.0828 | 0.3166 | 969.3527 | 0.166743 | -327.859748 | -327.852636 | -327.851692 | -327.891038 | 27.894 | CCC1C2C3C1CN23 | CCC1C2CN3C1C23 | false | CCC1C2CC3C1C23 | C1C2CN3C1C23 | 109.172 | 31.553 | 0.7088 | 1 | 0 |
34,244 | 3.4103 | 1.60812 | 1.38385 | 3.9742 | 69.29 | -0.2573 | -0.0015 | 0.2558 | 924.1222 | 0.115153 | -416.753921 | -416.747553 | -416.746609 | -416.784666 | 25.725 | N#CC12NC3CC1OC23 | N#CC12NC3CC1OC32 | false | CCC12CC3CC1CC32 | C1C2NC3C1OC23 | 122.127 | 28.5457 | -0.60832 | 3 | 1 |
122,779 | 5.29721 | 0.54503 | 0.49917 | 3.8247 | 77.38 | -0.2511 | -0.0396 | 0.2115 | 2,080.6744 | 0.146555 | -435.272405 | -435.261819 | -435.260875 | -435.309847 | 35.679 | OCCCNC(=N)C#N | N#CC(=N)NCCCO | false | CCCCCC(C)CC | 127.147 | 33.0452 | -0.54075 | 3 | 3 | |
128,108 | 2.23653 | 1.57155 | 0.93074 | 5.7398 | 76.04 | -0.2187 | 0.0052 | 0.2239 | 1,188.3774 | 0.1149 | -413.023147 | -413.014709 | -413.013765 | -413.056623 | 30.089 | CNC1=C(C=NN1)C#N | CNc1[nH]ncc1C#N | false | CCC1CCCC1CC | c1cn[nH]c1 | 122.131 | 32.8494 | 0.32308 | 3 | 2 |
16,024 | 3.94453 | 1.86479 | 1.5034 | 2.6577 | 64.05 | -0.2454 | 0.0737 | 0.3191 | 861.9631 | 0.144642 | -400.964944 | -400.958212 | -400.957268 | -400.995731 | 26.267 | C1NC11COCOC1 | C1OCC2(CN2)CO1 | false | C1CCC2(CC1)CC2 | C1OCC2(CN2)CO1 | 115.132 | 27.5047 | -0.6673 | 3 | 1 |
13,433 | 3.72318 | 1.49868 | 1.32991 | 1.8464 | 65.73 | -0.2424 | 0.0439 | 0.2863 | 953.0182 | 0.128823 | -383.678588 | -383.670428 | -383.669484 | -383.711018 | 30.913 | OC1C(O)C1CC#C | C#CCC1C(O)C1O | false | CCCC1C(C)C1C | C1CC1 | 112.128 | 28.9536 | -0.6387 | 2 | 2 |
66,457 | 3.15333 | 1.67413 | 1.51483 | 1.0077 | 74.38 | -0.2095 | 0.0703 | 0.2798 | 944.6259 | 0.147575 | -401.852687 | -401.845337 | -401.844393 | -401.883837 | 30.21 | CC12C3C4N1CC2C34O | CC12C3CN1C1C2C13O | false | CC12C3CC1C1(C)C3C21 | C1C2C3C4C2N1C34 | 123.155 | 30.8288 | -0.5664 | 2 | 1 |
121,479 | 4.98571 | 0.58128 | 0.54912 | 2.7428 | 92.01 | -0.2236 | 0.0245 | 0.2481 | 2,115.5413 | 0.19167 | -404.3389 | -404.328256 | -404.327312 | -404.37665 | 37.476 | CCOC=NC1CC1C | CCOC=NC1CC1C | true | CCCCCC1CC1C | C1CC1 | 127.187 | 37.687 | 1.4596 | 2 | 0 |
112,926 | 2.41639 | 1.28093 | 0.89046 | 0.9549 | 88.6 | -0.2409 | 0.0243 | 0.2652 | 1,393.6506 | 0.205544 | -388.31424 | -388.304696 | -388.303752 | -388.348482 | 36.384 | CCC1OC(C)CC=C1 | CCC1C=CCC(C)O1 | false | CCC1CCCC(C)C1 | C1=CCOCC1 | 126.199 | 38.383 | 2.13 | 1 | 0 |
27,868 | 2.02785 | 1.88967 | 0.97816 | 4.7585 | 70.03 | -0.203 | -0.0103 | 0.1926 | 1,107.0452 | 0.103521 | -470.071201 | -470.063887 | -470.062942 | -470.102866 | 28.747 | OC1=CC(=N)NC(O)=N1 | N=c1cc(O)nc(O)[nH]1 | false | CC1CC(C)CC(C)C1 | N=c1ccnc[nH]1 | 127.103 | 27.772 | -0.69963 | 4 | 4 |
132,280 | 2.09004 | 1.77383 | 0.96522 | 3.849 | 70.61 | -0.2375 | -0.0576 | 0.1799 | 1,128.1875 | 0.099645 | -478.009704 | -478.001881 | -478.000937 | -478.042556 | 28.669 | CC1=NC(=N)OC(F)=C1 | Cc1cc(F)oc(=N)n1 | false | CC1CC(C)CC(C)C1 | N=c1nccco1 | 128.106 | 27.0527 | 0.60159 | 3 | 1 |
4,174 | 3.91594 | 1.58345 | 1.24991 | 0.9391 | 66.56 | -0.2295 | -0.0034 | 0.2261 | 957.0614 | 0.117233 | -399.712995 | -399.705463 | -399.704519 | -399.744821 | 28.054 | ON=C1COC11CC1 | ON=C1COC12CC2 | false | CCC1CCC12CC2 | N=C1COC12CC2 | 113.116 | 27.1385 | 0.3794 | 3 | 1 |
57,556 | 3.85903 | 0.62945 | 0.6143 | 5.0639 | 83.43 | -0.2747 | 0.0367 | 0.3113 | 1,879.6813 | 0.191305 | -404.37862 | -404.367627 | -404.366683 | -404.415169 | 39.853 | CC(C)(O)CCCC#N | CC(C)(O)CCCC#N | true | CCCCCC(C)(C)C | 127.187 | 35.7618 | 1.45118 | 2 | 1 | |
81,446 | 2.59649 | 1.72091 | 1.38276 | 0.6161 | 74.25 | -0.2429 | 0.0791 | 0.3221 | 1,005.3754 | 0.159865 | -422.981931 | -422.974359 | -422.973415 | -423.013658 | 30.403 | CC1C2CC3(CO3)C1O2 | CC1C2CC3(CO3)C1O2 | true | CC1C2CC1C1(CC1)C2 | C1C2CC3(CO3)C1O2 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
5,342 | 5.88567 | 1.5855 | 1.24903 | 2.2261 | 76.94 | -0.2443 | -0.0432 | 0.2011 | 905.8986 | 0.09735 | -324.352265 | -324.345922 | -324.344978 | -324.382658 | 24.334 | C#CC1=NC=CC=C1 | C#Cc1ccccn1 | false | CCC1CCCCC1 | c1ccncc1 | 103.124 | 32.172 | 1.0629 | 1 | 0 |
3,844 | 6.05382 | 2.81934 | 1.92353 | 0.6776 | 56.73 | -0.2393 | -0.0749 | 0.1644 | 604.4605 | 0.081083 | -335.591582 | -335.586275 | -335.585331 | -335.620621 | 19.86 | N=C1NN=NC=C1 | N=c1ccnn[nH]1 | false | CC1CCCCC1 | N=c1ccnn[nH]1 | 96.093 | 22.2374 | -0.71583 | 3 | 2 |
72,053 | 2.52973 | 1.63943 | 1.27379 | 1.2162 | 81.01 | -0.2253 | 0.0279 | 0.2532 | 1,042.4144 | 0.134494 | -384.599803 | -384.591837 | -384.590893 | -384.632006 | 31.273 | CC12OC3CC1C23C#C | C#CC12C3CC1C2(C)O3 | false | CCC12C3CC1C2(C)C3 | C1C2OC3C1C23 | 120.151 | 32.651 | 0.797 | 1 | 0 |
82,566 | 3.18219 | 1.30546 | 1.13093 | 2.0907 | 81.71 | -0.2414 | 0.0725 | 0.3139 | 1,161.2862 | 0.182946 | -387.036791 | -387.028423 | -387.027479 | -387.069944 | 32.346 | CC1C2CC3(COC3)C12 | CC1C2CC3(COC3)C12 | true | CC1C2CC3(CCC3)C12 | C1C2CC3(COC3)C12 | 124.183 | 34.013 | 1.2888 | 1 | 0 |
25,156 | 3.45784 | 1.41365 | 1.09081 | 3.385 | 74.05 | -0.1889 | 0.0422 | 0.231 | 1,096.4714 | 0.13779 | -418.045347 | -418.03753 | -418.036586 | -418.078022 | 30.096 | O=C1NC=CN1C1CC1 | O=c1[nH]ccn1C1CC1 | false | CC1CCCC1C1CC1 | O=c1[nH]ccn1C1CC1 | 124.143 | 33.3237 | 0.5113 | 2 | 1 |
86,112 | 2.46851 | 1.50515 | 1.04051 | 1.8837 | 84.56 | -0.2291 | 0.008 | 0.2371 | 1,218.1508 | 0.182772 | -387.10056 | -387.091874 | -387.09093 | -387.133521 | 33.844 | CC1CC(C)=CC2OC12 | CC1=CC2OC2C(C)C1 | false | CC1CC(C)C2CC2C1 | C1=CC2OC2CC1 | 124.183 | 36.199 | 1.7399 | 1 | 0 |
104,223 | 2.46424 | 1.37344 | 1.23308 | 2.1293 | 78.69 | -0.2491 | 0.0753 | 0.3244 | 1,161.2454 | 0.180121 | -424.187769 | -424.178244 | -424.177299 | -424.221819 | 35.765 | COC1(C)CCC11CO1 | COC1(C)CCC12CO2 | false | CCC1(C)CCC12CC2 | C1CC2(C1)CO2 | 128.171 | 33.331 | 0.9543 | 2 | 0 |
106,268 | 3.01719 | 1.30585 | 1.10963 | 2.3109 | 76.63 | -0.2235 | 0.0106 | 0.2341 | 1,173.854 | 0.157365 | -422.992653 | -422.983446 | -422.982502 | -423.0267 | 33.706 | COC12CC(C)(C1)C2=O | COC12CC(C)(C1)C2=O | true | CCC12CC(C)(C1)C2C | O=C1C2CC1C2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
130,431 | 4.82544 | 1.04427 | 0.86683 | 0.4967 | 77.45 | -0.2237 | -0.0757 | 0.148 | 1,285.6387 | 0.127037 | -430.243476 | -430.23534 | -430.234396 | -430.276615 | 30.121 | NCC1=NNC(=N)C=N1 | N=c1cnc(CN)n[nH]1 | false | CCC1CCC(C)CC1 | N=c1cncn[nH]1 | 125.135 | 30.1288 | -1.25713 | 4 | 3 |
54,776 | 4.21749 | 1.11605 | 0.98544 | 3.6085 | 67.92 | -0.2506 | -0.0168 | 0.2338 | 1,150.0604 | 0.1133 | -453.915503 | -453.907674 | -453.90673 | -453.94941 | 29.012 | NC(=O)C1C2NC1C2=O | NC(=O)C1C2NC1C2=O | true | CC(C)C1C2CC1C2C | O=C1C2CC1N2 | 126.115 | 28.4031 | -1.989 | 3 | 2 |
114,137 | 4.22134 | 0.86627 | 0.81424 | 1.1474 | 71.48 | -0.252 | 0.0647 | 0.3167 | 1,436.0505 | 0.157883 | -460.110598 | -460.10132 | -460.100376 | -460.145162 | 34.042 | OCC1CC2(CO)OC12 | OCC1CC2(CO)OC12 | true | CCC1CC2(CC)CC12 | C1CC2OC12 | 130.143 | 29.8826 | -0.8715 | 3 | 2 |
40,018 | 3.5722 | 1.3597 | 1.13091 | 1.0801 | 82.71 | -0.2244 | 0.0038 | 0.2282 | 1,108.4816 | 0.162521 | -382.027916 | -382.020528 | -382.019584 | -382.059962 | 29.881 | C1NC11CC2NC2C=C1 | C1=CC2(CN2)CC2NC12 | false | C1CC2(CC2)CC2CC12 | C1=CC2(CN2)CC2NC12 | 122.171 | 35.2024 | -0.3713 | 2 | 2 |
82,479 | 3.28327 | 1.50109 | 1.39543 | 1.6608 | 77.62 | -0.2211 | 0.0593 | 0.2804 | 1,021.1319 | 0.171992 | -403.099578 | -403.091708 | -403.090764 | -403.131385 | 31.757 | CC12CC3C(O)C(C1)N23 | CC12CC3C(O)C(C1)N32 | false | CC1C2CC3(C)CC1C23 | C1C2CC3CC1N23 | 125.171 | 33.0608 | -0.0338 | 2 | 1 |
24,401 | 3.75455 | 1.65295 | 1.16523 | 2.9186 | 74.84 | -0.1764 | -0.0052 | 0.1712 | 984.7385 | 0.116162 | -416.840103 | -416.833459 | -416.832515 | -416.87109 | 26.177 | C1NC2=C(C=C1)N=CO2 | C1=Cc2ncoc2NC1 | false | C1CCC2CCCC2C1 | C1=Cc2ncoc2NC1 | 122.127 | 34.0267 | 1.1133 | 3 | 1 |
69,036 | 2.89059 | 1.36901 | 1.14122 | 1.3384 | 75.66 | -0.2537 | -0.0533 | 0.2004 | 1,094.3682 | 0.133814 | -421.83826 | -421.829591 | -421.828646 | -421.871651 | 31.826 | CC12CC1(CC2=O)C=O | CC12CC1(C=O)CC2=O | false | CCC12CC(C)C1(C)C2 | O=C1CC2CC12 | 124.139 | 30.845 | 0.5545 | 2 | 0 |
39,108 | 3.62608 | 1.06463 | 1.00145 | 0.2313 | 90.08 | -0.2387 | 0.0873 | 0.326 | 1,324.3993 | 0.207462 | -351.118499 | -351.110119 | -351.109175 | -351.151845 | 33.267 | C1C2CCC12C1CCC1 | C1CC(C23CCC2C3)C1 | false | C1CC(C23CCC2C3)C1 | C1CC(C23CCC2C3)C1 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
129,402 | 2.92926 | 1.66545 | 1.06376 | 1.4108 | 64.78 | -0.2381 | -0.0088 | 0.2293 | 1,032.3111 | 0.103688 | -466.2411 | -466.233512 | -466.232568 | -466.273336 | 28.654 | NC(=N)N1C=NNC1=O | N=C(N)n1cn[nH]c1=O | false | CC(C)C1CCCC1C | O=c1[nH]cn[nH]1 | 127.107 | 30.1598 | -1.68703 | 4 | 3 |
109,414 | 2.29886 | 1.51679 | 1.09823 | 2.757 | 69.84 | -0.225 | -0.0185 | 0.2065 | 1,132.7131 | 0.133459 | -458.930015 | -458.92101 | -458.920065 | -458.963902 | 32.661 | COC1C(=O)C2CC12O | COC1C(=O)C2CC21O | false | CCC1C(C)C2CC12C | O=C1CC2CC12 | 128.127 | 28.8608 | -0.6649 | 3 | 1 |
72,120 | 2.55119 | 2.23182 | 1.63995 | 2.6988 | 70.74 | -0.2342 | 0.0041 | 0.2383 | 859.2483 | 0.13756 | -421.79587 | -421.789282 | -421.788338 | -421.826352 | 27.93 | OC12CC3OC1C3C=C2 | OC12C=CC3C(C1)OC32 | false | CC12CCC3C(CC31)C2 | C1=CC2C3CC1C2O3 | 124.139 | 30.8578 | 0.0746 | 2 | 1 |
93,447 | 2.4412 | 1.61758 | 1.19422 | 3.6464 | 66.91 | -0.2877 | -0.0138 | 0.2739 | 1,049.5559 | 0.124719 | -475.080798 | -475.072687 | -475.071743 | -475.113986 | 29.588 | CC1COC(=O)OC1=N | CC1COC(=O)OC1=N | true | CC1CCC(C)C(C)C1 | N=C1CCOC(=O)O1 | 129.115 | 29.3237 | 0.76657 | 4 | 1 |
110,617 | 2.93966 | 1.35793 | 1.18953 | 0.9074 | 83 | -0.2409 | 0.0943 | 0.3352 | 1,158.7022 | 0.182037 | -387.036352 | -387.027587 | -387.026642 | -387.069595 | 33.735 | COC1C2C3CC3(C)C12 | COC1C2C3CC3(C)C12 | true | CCC1C2C3CC3(C)C12 | C1C2C1C1CC21 | 124.183 | 33.991 | 1.2872 | 1 | 0 |
67,508 | 2.33479 | 1.72959 | 1.31098 | 4.4323 | 77.02 | -0.2147 | 0.0116 | 0.2263 | 1,032.6449 | 0.146412 | -401.868691 | -401.86066 | -401.859716 | -401.901094 | 31.252 | CC12C3NC3C1C2C=O | CC12C(C=O)C1C1NC12 | false | CCC1C2C3CC3C12C | C1C2C1C1NC21 | 123.155 | 31.8627 | -0.2084 | 2 | 1 |
80,494 | 2.14027 | 1.46264 | 1.21665 | 3.7601 | 81.8 | -0.2355 | 0.0171 | 0.2526 | 1,143.5982 | 0.159487 | -382.047178 | -382.038272 | -382.037328 | -382.080422 | 33.687 | CC1C2NC(C)C12C#N | CC1NC2C(C)C12C#N | false | CCC12C(C)CC1C2C | C1NC2CC12 | 122.171 | 33.5957 | 0.50638 | 2 | 1 |
74,805 | 2.71985 | 1.62758 | 1.16629 | 2.4282 | 79.38 | -0.2369 | -0.046 | 0.1909 | 1,089.8192 | 0.146958 | -401.968458 | -401.959769 | -401.958825 | -402.001706 | 32.202 | CC1=CN2CC2(C)C1=O | CC1=CN2CC2(C)C1=O | true | CC1CC2CC2(C)C1C | O=C1C=CN2CC12 | 123.155 | 33.875 | 0.5472 | 2 | 0 |
104,587 | 2.23346 | 1.18601 | 0.99686 | 3.2307 | 82.98 | -0.2372 | 0.0343 | 0.2715 | 1,356.5934 | 0.192148 | -404.379622 | -404.369017 | -404.368073 | -404.416111 | 38.319 | CCC1(CC1)NC(C)=O | CCC1(NC(C)=O)CC1 | false | CCC1(CC(C)C)CC1 | C1CC1 | 127.187 | 36.0727 | 1.0651 | 1 | 1 |
114,118 | 4.5977 | 0.87285 | 0.82228 | 2.6872 | 82.33 | -0.2361 | 0.0683 | 0.3044 | 1,488.1811 | 0.193912 | -404.304838 | -404.295293 | -404.294349 | -404.339406 | 35.899 | CCC12CN1C(CO)C2 | CCC12CC(CO)N1C2 | false | CCC1CC2(CC)CC12 | C1CN2CC12 | 127.187 | 35.2188 | 0.2154 | 2 | 1 |
74,198 | 2.43768 | 1.64209 | 1.02829 | 3.4597 | 76.3 | -0.2193 | -0.0203 | 0.199 | 1,107.1801 | 0.127031 | -434.114813 | -434.106838 | -434.105894 | -434.147274 | 30.357 | NC1=CC(=O)NC=NC1 | NC1=CC(=O)NC=NC1 | true | CC1CCCCC(C)C1 | O=C1C=CCN=CN1 | 125.131 | 33.7721 | -1.0129 | 3 | 2 |
67,774 | 2.74823 | 2.10041 | 1.5567 | 0.0846 | 82.93 | -0.2172 | -0.0208 | 0.1964 | 915.6849 | 0.160691 | -348.712927 | -348.706034 | -348.705089 | -348.743455 | 29.801 | CC12C=CC3C1C=CC23 | CC12C=CC3C1C=CC32 | false | CC12CCC3C1CCC32 | C1=CC2C3C=CC2C13 | 118.179 | 36.857 | 1.9945 | 0 | 0 |
49,926 | 4.72877 | 0.91895 | 0.84646 | 2.1999 | 72.55 | -0.2495 | -0.0488 | 0.2007 | 1,304.2379 | 0.112657 | -416.819151 | -416.810933 | -416.809988 | -416.853019 | 29.236 | O=CC1NC(C=C1)C#N | N#CC1C=CC(C=O)N1 | false | CCC1CCC(CC)C1 | C1=CCNC1 | 122.127 | 31.5287 | -0.39452 | 3 | 1 |
108,094 | 2.60226 | 1.54939 | 1.27051 | 0.3728 | 68.08 | -0.2153 | 0.0638 | 0.2791 | 1,044.4512 | 0.134283 | -458.86376 | -458.855598 | -458.854654 | -458.89647 | 31.02 | COC12CC3OC1C23O | COC12CC3OC1C32O | false | CCC12CC3CC1C32C | C1C2OC3C1C23 | 128.127 | 27.9678 | -0.7126 | 3 | 1 |
78,777 | 2.58883 | 1.69389 | 1.30647 | 1.6938 | 84.96 | -0.2329 | 0.0816 | 0.3145 | 1,085.2667 | 0.193433 | -367.148115 | -367.139184 | -367.138239 | -367.181402 | 35.036 | CC1C2C3C(N13)C2(C)C | CC1C2C3C(N13)C2(C)C | true | CC1C2C3C1C(C)(C)C23 | C1C2CN3C1C23 | 123.199 | 36.148 | 1.0973 | 1 | 0 |
119,618 | 4.07389 | 0.93946 | 0.86211 | 1.4424 | 79.11 | -0.2286 | 0.0835 | 0.3122 | 1,418.5313 | 0.18258 | -424.201071 | -424.192112 | -424.191168 | -424.235208 | 33.333 | COCC12CC1OCC2 | COCC12CCOC1C2 | false | CCCC12CCCC1C2 | C1CC2CC2O1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
56,061 | 5.27465 | 0.71316 | 0.63441 | 4.0241 | 71.8 | -0.2555 | -0.0112 | 0.2443 | 1,644.5531 | 0.112335 | -450.170155 | -450.160719 | -450.159775 | -450.205679 | 32.576 | NC(=O)NC=NCC#N | N#CCN=CNC(N)=O | false | CCCCCCC(C)C | 126.119 | 31.6911 | -0.79342 | 3 | 2 | |
122,021 | 2.40746 | 0.67893 | 0.55213 | 0.7562 | 80.07 | -0.255 | 0.0715 | 0.3264 | 2,045.6896 | 0.202412 | -462.547558 | -462.535836 | -462.534892 | -462.585869 | 40.519 | CCOCC(O)CCO | CCOCC(O)CCO | true | CCCCC(C)CCC | 134.175 | 34.2026 | -0.2338 | 3 | 2 | |
48,601 | 2.67745 | 1.52728 | 1.25381 | 2.7031 | 67.3 | -0.2599 | -0.0449 | 0.215 | 1,013.7756 | 0.110108 | -457.658715 | -457.651076 | -457.650132 | -457.691196 | 28.437 | O=CC12CC(O1)C21CO1 | O=CC12CC(O1)C21CO1 | true | CCC12CC(C1)C21CC1 | C1C2OC1C21CO1 | 126.111 | 26.968 | -0.5044 | 3 | 0 |
68,559 | 2.53577 | 1.63793 | 1.36771 | 3.0059 | 76.58 | -0.2503 | -0.0145 | 0.2358 | 1,002.2609 | 0.136782 | -380.834684 | -380.827002 | -380.826058 | -380.866601 | 30.176 | CC12NC(C=C1)C2C#N | CC12C=CC(N1)C2C#N | false | CCC1C2CCC1(C)C2 | C1=CC2CC1N2 | 120.155 | 33.5717 | 0.42648 | 2 | 1 |
1,747 | 4.9338 | 1.4686 | 1.32385 | 1.3838 | 67.46 | -0.2608 | 0.0804 | 0.3413 | 973.1974 | 0.170594 | -310.90496 | -310.896582 | -310.895638 | -310.937505 | 30.722 | CC1(CCO)CC1 | CC1(CCO)CC1 | true | CCCC1(C)CC1 | C1CC1 | 100.161 | 29.0438 | 1.1689 | 1 | 1 |
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