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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
32,438 | 3.08149 | 1.19308 | 0.87563 | 1.5762 | 84.16 | -0.1819 | 0.0388 | 0.2207 | 1,358.1502 | 0.169973 | -403.182007 | -403.172072 | -403.171128 | -403.216834 | 35.885 | CNC1=COC(C)=C1C | CNc1coc(C)c1C | false | CCC1CCC(C)C1C | c1ccoc1 | 125.171 | 37.7287 | 1.93814 | 2 | 1 |
4,523 | 3.68328 | 1.77545 | 1.20744 | 2.392 | 61.49 | -0.1698 | 0.0496 | 0.2194 | 936.004 | 0.107114 | -415.869946 | -415.861655 | -415.86071 | -415.902353 | 30.122 | NC1=CC(O)=C(N)O1 | Nc1cc(O)c(N)o1 | false | CC1CC(C)C(C)C1 | c1ccoc1 | 114.104 | 29.1976 | 0.1496 | 4 | 3 |
1,508 | 4.91691 | 1.67289 | 1.26797 | 1.9397 | 52.13 | -0.2649 | -0.084 | 0.1809 | 899.3761 | 0.099196 | -381.624797 | -381.616995 | -381.61605 | -381.658026 | 25.381 | CCOC(=O)C=O | CCOC(=O)C=O | true | CCCC(C)CC | 102.089 | 22.697 | -0.2516 | 3 | 0 | |
128,984 | 4.05444 | 1.85446 | 1.27245 | 5.0591 | 69.76 | -0.2635 | -0.0896 | 0.1738 | 870.0839 | 0.083182 | -427.87866 | -427.873166 | -427.872221 | -427.908508 | 21.627 | N1C=NC2=NC=NC2=N1 | c1nc2nc[nH]nc-2n1 | false | C1CCC2CCCC2C1 | c1nc2nc[nH]nc-2n1 | 121.103 | 28.5947 | -0.3005 | 4 | 1 |
85,156 | 2.09842 | 1.75086 | 1.01935 | 1.5698 | 70.79 | -0.2621 | -0.0118 | 0.2504 | 1,145.6638 | 0.135783 | -455.225654 | -455.21661 | -455.215666 | -455.259725 | 32.754 | CC1CC(=O)N1C(N)=O | CC1CC(=O)N1C(N)=O | true | CC(C)C1C(C)CC1C | O=C1CCN1 | 128.131 | 30.5084 | -0.3141 | 2 | 1 |
59,998 | 2.68862 | 0.90117 | 0.83495 | 1.7504 | 82.03 | -0.2583 | 0.0688 | 0.3271 | 1,541.0821 | 0.203401 | -425.407446 | -425.396767 | -425.395823 | -425.444151 | 38.996 | CC(O)CC(C)C1CO1 | CC(O)CC(C)C1CO1 | true | CC(C)CC(C)C1CC1 | C1CO1 | 130.187 | 35.2018 | 0.7922 | 2 | 1 |
128,069 | 4.57803 | 1.0022 | 0.8265 | 1.3923 | 73.63 | -0.2453 | -0.005 | 0.2403 | 1,334.5337 | 0.126419 | -434.120923 | -434.1123 | -434.111356 | -434.155824 | 30.085 | CNC(=O)C1=CNN=C1 | CNC(=O)c1cn[nH]c1 | false | CCC(C)C1CCCC1 | c1cn[nH]c1 | 125.131 | 31.9779 | -0.2307 | 2 | 2 |
7,886 | 3.72305 | 1.73842 | 1.24625 | 3.5307 | 63.84 | -0.2243 | -0.0124 | 0.2119 | 944.7047 | 0.11861 | -399.844132 | -399.836391 | -399.835446 | -399.876056 | 28.635 | CC1=CC(O)C(=O)N1 | CC1=CC(O)C(=O)N1 | true | CC1CC(C)C(C)C1 | O=C1CC=CN1 | 113.116 | 27.9065 | -0.6191 | 2 | 2 |
41,828 | 2.42245 | 2.0023 | 1.51744 | 1.4335 | 69.85 | -0.2379 | 0.0754 | 0.3133 | 941.415 | 0.162761 | -460.165442 | -460.158363 | -460.157418 | -460.196817 | 28.274 | C1OC2COCCC1O2 | C1CC2COC(CO1)O2 | false | C1CCC2CCC(C1)C2 | C1CC2COC(CO1)O2 | 130.143 | 30.049 | 0.1482 | 3 | 0 |
122,990 | 4.37133 | 0.55936 | 0.5398 | 1.6861 | 90.23 | -0.2582 | 0.0874 | 0.3457 | 2,191.1193 | 0.226721 | -389.488496 | -389.477395 | -389.476451 | -389.525699 | 40.121 | CCCCCC1(C)CO1 | CCCCCC1(C)CO1 | true | CCCCCC1(C)CC1 | C1CO1 | 128.215 | 38.499 | 2.3556 | 1 | 0 |
111,560 | 3.22004 | 1.36233 | 1.20857 | 0.0413 | 88.64 | -0.2677 | 0.0898 | 0.3575 | 1,159.4186 | 0.2089 | -351.126994 | -351.119341 | -351.118397 | -351.159003 | 31.888 | CCC1C2CC3C2CC13 | CCC1C2CC3C1CC23 | false | CCC1C2CC3C1CC23 | C1C2CC3C1CC23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
108,938 | 3.19825 | 1.04472 | 0.85603 | 1.5587 | 87.44 | -0.209 | 0.0349 | 0.2439 | 1,404.5685 | 0.182534 | -387.087514 | -387.07839 | -387.077446 | -387.121745 | 34.437 | OCC1=CC2(CC2)CC1 | OCC1=CC2(CC1)CC2 | false | CCC1CCC2(CC2)C1 | C1=CC2(CC1)CC2 | 124.183 | 36.0698 | 1.4791 | 1 | 1 |
10,809 | 4.95365 | 1.55807 | 1.22015 | 1.911 | 62.96 | -0.2353 | -0.0321 | 0.2033 | 952.1371 | 0.118127 | -399.832735 | -399.825007 | -399.824062 | -399.865927 | 27.2 | CC1=NCC(=O)CO1 | CC1=NCC(=O)CO1 | true | CC1CCC(C)CC1 | O=C1CN=COC1 | 113.116 | 28.935 | 0.0041 | 3 | 0 |
62,391 | 3.07415 | 1.5176 | 1.29101 | 4.9771 | 75.24 | -0.2695 | 0.0342 | 0.3037 | 1,023.8731 | 0.148769 | -401.94448 | -401.936701 | -401.935757 | -401.976434 | 30.51 | CC1(C#N)C2CCC1O2 | CC1(C#N)C2CCC1O2 | true | CCC1(C)C2CCC1C2 | C1CC2CC1O2 | 123.155 | 31.615 | 1.07748 | 2 | 0 |
121,773 | 2.71837 | 0.7899 | 0.63747 | 4.4173 | 82.92 | -0.254 | 0.0024 | 0.2564 | 1,752.0531 | 0.157147 | -382.033192 | -382.022711 | -382.021766 | -382.069654 | 36.72 | CCCNC(C#C)C#N | C#CC(C#N)NCCC | false | CCCCC(CC)CC | 122.171 | 36.5277 | 0.51138 | 2 | 1 | |
63,508 | 1.9199 | 1.69834 | 1.08828 | 2.6284 | 75.22 | -0.2529 | -0.0509 | 0.202 | 1,151.1585 | 0.144239 | -439.088316 | -439.078712 | -439.077768 | -439.122411 | 34.837 | CC1(C)NC1(C=O)C=O | CC1(C)NC1(C=O)C=O | true | CCC1(CC)CC1(C)C | C1CN1 | 127.143 | 32.0737 | -0.4952 | 3 | 1 |
86,602 | 3.67116 | 1.01627 | 0.84352 | 2.4415 | 74.9 | -0.2476 | 0.0287 | 0.2763 | 1,362.1118 | 0.146969 | -439.080883 | -439.071841 | -439.070896 | -439.11573 | 31.569 | CN1CC(C2CO2)C1=O | CN1CC(C2CO2)C1=O | true | CC1CC(C2CC2)C1C | O=C1NCC1C1CO1 | 127.143 | 30.867 | -0.5266 | 2 | 0 |
11,731 | 4.78071 | 1.331 | 1.20187 | 3.5535 | 73.17 | -0.2376 | -0.0049 | 0.2327 | 1,048.0338 | 0.153201 | -347.80507 | -347.797202 | -347.796257 | -347.83739 | 29.715 | CCC12CC1C(=O)C2 | CCC12CC(=O)C1C2 | false | CCC12CC(C)C1C2 | O=C1CC2CC12 | 110.156 | 30.455 | 1.3755 | 1 | 0 |
74,561 | 2.44571 | 1.55338 | 1.25006 | 3.9881 | 81.42 | -0.2367 | 0.0047 | 0.2414 | 1,078.479 | 0.1486 | -364.837277 | -364.829201 | -364.828257 | -364.869898 | 30.934 | CC1=CC2C(C1)C2C#N | CC1=CC2C(C#N)C2C1 | false | CCC1C2CC(C)CC12 | C1=CC2CC2C1 | 119.167 | 34.457 | 1.72218 | 1 | 0 |
2,704 | 7.09617 | 1.15184 | 1.03803 | 2.0413 | 60.22 | -0.2646 | 0.0249 | 0.2895 | 1,088.4766 | 0.122645 | -345.597175 | -345.588972 | -345.588028 | -345.630283 | 28.265 | OCCOCC#C | C#CCOCCO | false | CCCCCCC | 100.117 | 26.7378 | -0.3715 | 2 | 1 | |
101,668 | 3.7457 | 0.61611 | 0.60613 | 2.5786 | 85.79 | -0.263 | 0.075 | 0.338 | 1,953.6198 | 0.226072 | -426.624068 | -426.612094 | -426.61115 | -426.661717 | 42.784 | CC(CO)CC(C)CO | CC(CO)CC(C)CO | true | CCC(C)CC(C)CC | 132.203 | 37.1166 | 0.6333 | 2 | 2 | |
84,240 | 2.50066 | 1.91796 | 1.35815 | 1.679 | 81.98 | -0.2112 | -0.0287 | 0.1826 | 996.0416 | 0.158517 | -385.786941 | -385.779116 | -385.778172 | -385.818588 | 32.013 | CC1C=C2CC3C2C13O | CC1C=C2CC3C2C13O | true | CC1CC2CC3C2C13C | C1=C2CC3C(C1)C23 | 122.167 | 33.7938 | 0.9433 | 1 | 1 |
82,293 | 2.38674 | 1.63236 | 1.32627 | 2.3537 | 76.54 | -0.2512 | 0.0715 | 0.3226 | 1,071.3996 | 0.182297 | -424.222327 | -424.213672 | -424.212727 | -424.255034 | 34.676 | CC1(C)CC2OC2C1O | CC1(C)CC2OC2C1O | true | CC1C2CC2CC1(C)C | C1CC2OC2C1 | 128.171 | 33.0658 | 0.5446 | 2 | 1 |
48,287 | 2.54238 | 0.87162 | 0.67734 | 2.0598 | 81.82 | -0.2583 | -0.0387 | 0.2197 | 1,597.1593 | 0.131266 | -384.628763 | -384.618523 | -384.617579 | -384.665196 | 35.837 | O=CC(CCC#C)C#C | C#CCCC(C#C)C=O | false | CCCCC(CC)CC | 120.151 | 36.454 | 0.8481 | 1 | 0 | |
66,403 | 2.35101 | 1.56702 | 1.30045 | 4.48 | 68.14 | -0.2688 | -0.014 | 0.2548 | 1,007.3202 | 0.101155 | -432.836367 | -432.828471 | -432.827526 | -432.868864 | 29.381 | NC12C(OC1=N)C2C#N | N#CC1C2OC(=N)C12N | false | CCC1C2CC(C)C12C | N=C1OC2CC12 | 123.115 | 28.6211 | -0.78665 | 4 | 2 |
73,262 | 2.20614 | 1.60713 | 1.29066 | 0.1414 | 91.43 | -0.2687 | 0.0799 | 0.3487 | 1,164.8818 | 0.231966 | -352.375832 | -352.367314 | -352.36637 | -352.408179 | 35.337 | CC12CCC1CCCC2 | CC12CCCCC1CC2 | false | CC12CCCCC1CC2 | C1CCC2CCC2C1 | 124.227 | 39.299 | 2.9767 | 0 | 0 |
13,268 | 7.18743 | 0.77965 | 0.75947 | 1.7964 | 78.52 | -0.2417 | 0.0299 | 0.2717 | 1,556.9676 | 0.152884 | -347.759181 | -347.750214 | -347.74927 | -347.796155 | 30.563 | CCC#CC1CCO1 | CCC#CC1CCO1 | true | CCCCC1CCC1 | C1COC1 | 110.156 | 32.424 | 1.1887 | 1 | 0 |
114,905 | 3.25648 | 1.20272 | 1.07932 | 1.0779 | 70.21 | -0.2536 | 0.072 | 0.3257 | 1,164.8825 | 0.160299 | -460.140325 | -460.13212 | -460.131176 | -460.173659 | 30.743 | OCC1CC2OCOC12 | OCC1CC2OCOC12 | true | CCC1CC2CCCC12 | C1OC2CCC2O1 | 130.143 | 29.8058 | -0.2599 | 3 | 1 |
119,031 | 1.8253 | 1.2043 | 0.83491 | 4.4624 | 79.04 | -0.2723 | 0.0313 | 0.3036 | 1,421.6444 | 0.169828 | -403.14644 | -403.136497 | -403.135553 | -403.182221 | 35.793 | OCCC1(CC#N)CC1 | N#CCC1(CCO)CC1 | false | CCCC1(CCC)CC1 | C1CC1 | 125.171 | 33.5998 | 1.06268 | 2 | 1 |
51,616 | 5.7442 | 0.70788 | 0.68134 | 1.6738 | 77.25 | -0.2513 | -0.0252 | 0.2261 | 1,625.1508 | 0.157272 | -423.00138 | -422.99246 | -422.991516 | -423.036308 | 32.413 | O=CCC1CC2(CO2)C1 | O=CCC1CC2(CO2)C1 | true | CCCC1CC2(CC2)C1 | C1CC2(C1)CO2 | 126.155 | 32.088 | 0.7544 | 2 | 0 |
54,551 | 3.01874 | 1.5495 | 1.29353 | 2.1777 | 76.53 | -0.2416 | -0.0293 | 0.2123 | 1,030.707 | 0.146806 | -401.865995 | -401.858009 | -401.857065 | -401.899227 | 30.201 | CC(=O)C12CC3C1CN23 | CC(=O)C12CC3C1CN32 | false | CC(C)C12CC3C1CC32 | C1C2C3CN2C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
49,470 | 2.20223 | 1.87543 | 1.33894 | 0.8907 | 74.49 | -0.2454 | -0.0383 | 0.2071 | 984.955 | 0.122575 | -400.661122 | -400.652903 | -400.651959 | -400.69406 | 30.566 | O=CC1C2CC(C#C)N12 | C#CC1CC2C(C=O)N12 | false | CCC1CC2C(CC)C12 | C1CN2CC12 | 121.139 | 32.717 | -0.3564 | 2 | 0 |
131,036 | 7.48104 | 0.91816 | 0.81779 | 3.9824 | 62.89 | -0.2882 | -0.1132 | 0.175 | 1,252.802 | 0.065125 | -484.854546 | -484.847236 | -484.846292 | -484.887085 | 24.623 | O=CN1N=NC(C=O)=N1 | O=Cc1nnn(C=O)n1 | false | CCC1CCC(CC)C1 | c1nn[nH]n1 | 126.075 | 25.353 | -1.4761 | 6 | 0 |
71,550 | 2.651 | 1.45582 | 1.38097 | 2.2147 | 77.43 | -0.2271 | -0.0359 | 0.1911 | 1,039.6273 | 0.146357 | -401.863702 | -401.855599 | -401.854655 | -401.896403 | 30.811 | CC12CC3N1CC23C=O | CC12CC3N1CC32C=O | false | CCC12CC3C1CC32C | C1C2C3CN2C13 | 123.155 | 32.013 | 0.0319 | 2 | 0 |
27,335 | 3.32782 | 1.43232 | 1.00313 | 3.858 | 74.2 | -0.1987 | -0.0058 | 0.193 | 1,110.0144 | 0.115238 | -450.16872 | -450.160847 | -450.159903 | -450.200718 | 30.881 | NC1=NC(=N)C(N)=CO1 | N=c1nc(N)occ1N | false | CC1CCC(C)C(C)C1 | N=c1ccocn1 | 126.119 | 31.1825 | -0.68153 | 5 | 3 |
70,951 | 3.44123 | 1.3886 | 1.19311 | 2.8774 | 79.17 | -0.261 | 0.009 | 0.27 | 1,080.2151 | 0.147176 | -401.828353 | -401.820793 | -401.819849 | -401.859982 | 30.602 | CC12CC3(C1)OC(=N)C23 | CC12CC3(C1)OC(=N)C23 | true | CC1CC23CC(C)(C2)C13 | N=C1OC23CC(C2)C13 | 123.155 | 32.3737 | 1.16257 | 2 | 1 |
38,741 | 2.77361 | 2.01295 | 1.89603 | 1.5516 | 77.28 | -0.235 | 0.0149 | 0.2499 | 855.4005 | 0.164287 | -385.899117 | -385.89316 | -385.892215 | -385.928921 | 26.618 | C1C2OC3CC1C=CC23 | C1=CC2C3CC1CC2O3 | false | C1CC2C3CC1CC2C3 | C1=CC2C3CC1CC2O3 | 122.167 | 34.015 | 1.3498 | 1 | 0 |
27,956 | 3.77358 | 1.14724 | 0.88042 | 5.3448 | 79.72 | -0.2279 | -0.0663 | 0.1616 | 1,232.5576 | 0.114429 | -416.877124 | -416.869461 | -416.868517 | -416.909294 | 28.92 | NC1=CC(C=O)=CN=C1 | Nc1cncc(C=O)c1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 122.127 | 34.0369 | 0.4763 | 3 | 1 |
95,503 | 2.03569 | 1.44931 | 0.90721 | 1.3989 | 87.07 | -0.2382 | 0.0174 | 0.2556 | 1,345.5776 | 0.206695 | -388.305401 | -388.296142 | -388.295198 | -388.338982 | 36.435 | CC1CCC=CC(O)C1 | CC1CCC=CC(O)C1 | true | CC1CCCCC(C)C1 | C1=CCCCCC1 | 126.199 | 38.1618 | 1.7235 | 1 | 1 |
58,923 | 2.79793 | 1.54321 | 1.20093 | 1.3438 | 82.48 | -0.2542 | 0.0729 | 0.327 | 1,106.5908 | 0.18246 | -387.015048 | -387.006712 | -387.005768 | -387.047863 | 33.226 | CC(O)C12CC3C1CC23 | CC(O)C12CC3C1CC32 | false | CC(C)C12CC3C1CC32 | C1C2C3CC2C13 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
21,441 | 4.10845 | 2.15052 | 1.43242 | 1.9581 | 50.36 | -0.3061 | -0.1318 | 0.1744 | 752.6829 | 0.046446 | -466.615089 | -466.60857 | -466.607625 | -466.646789 | 22.292 | N=C1ON=NC(=O)O1 | N=c1onnc(=O)o1 | false | CC1CCCC(C)C1 | N=c1onnc(=O)o1 | 115.048 | 18.6887 | -1.49773 | 6 | 1 |
42,406 | 5.04593 | 0.81381 | 0.77755 | 3.4744 | 78.08 | -0.2496 | 0.0165 | 0.2662 | 1,515.338 | 0.160102 | -419.195988 | -419.186975 | -419.186031 | -419.231218 | 32.697 | O=C(NC1CC1)C1CN1 | O=C(NC1CC1)C1CN1 | true | CC(CC1CC1)C1CC1 | O=C(NC1CC1)C1CN1 | 126.159 | 32.9554 | -0.7632 | 2 | 2 |
76,373 | 2.63829 | 1.21241 | 1.12275 | 13.2651 | 70.8 | -0.1778 | -0.0166 | 0.1612 | 1,163.6631 | 0.146399 | -476.169941 | -476.160528 | -476.159584 | -476.203994 | 34.797 | CC1(C([NH3+])C1O)C([O-])=O | CC1(C(=O)[O-])C([NH3+])C1O | false | CC(C)C1(C)C(C)C1C | C1CC1 | 131.131 | 25.7969 | -3.2724 | 3 | 2 |
117,913 | 1.92948 | 1.35637 | 0.85764 | 3.0622 | 72.69 | -0.2632 | -0.0712 | 0.192 | 1,333.3036 | 0.131664 | -458.920501 | -458.91028 | -458.909336 | -458.95688 | 35.233 | COCC(O)C(=O)C#C | C#CC(=O)C(O)COC | false | CCCC(C)C(C)CC | 128.127 | 31.7228 | -0.804 | 3 | 1 | |
54,705 | 3.40308 | 1.47198 | 1.32546 | 2.6182 | 70.54 | -0.2376 | 0.0314 | 0.2689 | 989.8856 | 0.137397 | -417.970712 | -417.963139 | -417.962195 | -418.003315 | 29.282 | NC(=O)C1C2CC3C2N13 | NC(=O)C1C2CC3C2N31 | false | CC(C)C1C2CC3C2C31 | C1C2CN3C1C23 | 124.143 | 30.5044 | -1.0734 | 2 | 1 |
111,669 | 2.22584 | 1.67861 | 1.25635 | 4.3547 | 71.1 | -0.2463 | 0.0215 | 0.2677 | 1,050.7781 | 0.149898 | -439.109732 | -439.101617 | -439.100673 | -439.142878 | 30.805 | OCC1C2CNC(=O)C12 | O=C1NCC2C(CO)C12 | false | CCC1C2CCC(C)C12 | O=C1NCC2CC12 | 127.143 | 30.5655 | -1.0293 | 2 | 2 |
130,531 | 3.73136 | 1.73389 | 1.1838 | 1.2998 | 73.61 | -0.2599 | -0.1185 | 0.1414 | 905.3524 | 0.065737 | -447.635834 | -447.629364 | -447.628419 | -447.66669 | 24.016 | O1N=NC2=CN=CC2=N1 | c1ncc2nonnc1-2 | false | C1CCC2CCCC2C1 | c1ncc2nonnc1-2 | 122.087 | 26.51 | -0.0356 | 5 | 0 |
120,820 | 4.22066 | 0.61152 | 0.57838 | 3.2038 | 81.28 | -0.2505 | -0.0256 | 0.225 | 1,965.4354 | 0.179491 | -424.221171 | -424.210743 | -424.209799 | -424.258481 | 36.106 | CCCC1OC1CC=O | CCCC1OC1CC=O | true | CCCC1CC1CCC | C1CO1 | 128.171 | 34.25 | 1.1429 | 2 | 0 |
61,265 | 4.85065 | 0.7916 | 0.7709 | 2.5291 | 76.25 | -0.2383 | 0.0155 | 0.2538 | 1,486.3664 | 0.158683 | -419.169876 | -419.160455 | -419.15951 | -419.205476 | 33.05 | CN(CC#N)C1COC1 | CN(CC#N)C1COC1 | true | CCCC(C)C1CCC1 | C1COC1 | 126.159 | 32.85 | -0.15942 | 3 | 0 |
129,915 | 2.05915 | 1.98684 | 1.01363 | 4.9726 | 74.61 | -0.1858 | -0.0661 | 0.1197 | 1,064.3569 | 0.089716 | -448.939063 | -448.930868 | -448.929924 | -448.971906 | 29.647 | NC1=CNC2=C1N=NO2 | Nc1c[nH]c2onnc12 | false | CC1CCC2CCCC12 | c1cc2nnoc2[nH]1 | 124.103 | 30.5671 | 0.1331 | 4 | 2 |
71,138 | 2.89796 | 1.70989 | 1.34689 | 4.137 | 75.27 | -0.2327 | 0.0253 | 0.258 | 987.9465 | 0.149503 | -401.968059 | -401.960849 | -401.959905 | -401.999244 | 29.664 | CC12CC3C(C13)C(=O)N2 | CC12CC3C(C(=O)N1)C32 | false | CC1CC2(C)CC3C1C32 | O=C1NC2CC3C1C23 | 123.155 | 31.6347 | 0.1408 | 1 | 1 |
55,194 | 3.65063 | 0.97516 | 0.84769 | 2.4212 | 85.47 | -0.2296 | -0.0069 | 0.2227 | 1,438.9776 | 0.181205 | -387.137318 | -387.127597 | -387.126653 | -387.17285 | 35.284 | CC(=O)C1CC=C(C)C1 | CC(=O)C1CC=C(C)C1 | true | CC1CCC(C(C)C)C1 | C1=CCCC1 | 124.183 | 37.162 | 1.9317 | 1 | 0 |
75,958 | 2.17994 | 1.58343 | 1.21198 | 3.4054 | 72.24 | -0.2411 | -0.0375 | 0.2035 | 1,089.8233 | 0.147594 | -439.120089 | -439.111445 | -439.110501 | -439.153765 | 32.043 | CC1C(=O)CNCC1=O | CC1C(=O)CNCC1=O | true | CC1CCCC(C)C1C | O=C1CNCC(=O)C1 | 127.143 | 32.0477 | -0.6361 | 3 | 1 |
101,173 | 2.32013 | 1.16527 | 0.92502 | 1.88 | 86.42 | -0.214 | 0.0727 | 0.2867 | 1,414.5882 | 0.214181 | -405.50619 | -405.494835 | -405.493891 | -405.543154 | 40.452 | COC(C)C1C(C)N1C | COC(C)C1C(C)N1C | true | CCC(C)C1C(C)C1C | C1CN1 | 129.203 | 37.484 | 0.7238 | 2 | 0 |
44,086 | 3.80293 | 1.40029 | 1.17421 | 1.673 | 72.26 | -0.246 | -0.0301 | 0.2159 | 1,033.7229 | 0.135978 | -421.786834 | -421.779642 | -421.778698 | -421.818578 | 28.248 | O=C1CC23COC2CC13 | O=C1CC23COC2CC13 | true | CC1CC23CCC2CC13 | O=C1CC23COC2CC13 | 124.139 | 29.904 | 0.3643 | 2 | 0 |
84,045 | 3.35364 | 1.19333 | 0.9783 | 0.8427 | 91.46 | -0.2194 | -0.0183 | 0.2011 | 1,247.7587 | 0.159096 | -348.728381 | -348.720005 | -348.719061 | -348.76101 | 33.11 | CC1C=C(C#C)C2CC12 | C#CC1=CC(C)C2CC12 | false | CCC1CC(C)C2CC12 | C1=CC2CC2C1 | 118.179 | 37.677 | 1.8318 | 0 | 0 |
100,450 | 4.08924 | 0.61658 | 0.55 | 2.8302 | 80.25 | -0.2573 | -0.025 | 0.2323 | 1,976.9859 | 0.144982 | -439.08797 | -439.077116 | -439.076172 | -439.125782 | 37.37 | CCC(O)C#CC(N)=O | CCC(O)C#CC(N)=O | true | CCC(C)CCC(C)C | 127.143 | 33.2682 | -0.754 | 2 | 2 | |
61,655 | 4.04804 | 0.77994 | 0.69301 | 1.4398 | 84.43 | -0.2456 | 0.0504 | 0.2961 | 1,627.7818 | 0.180774 | -387.034834 | -387.024928 | -387.023984 | -387.070411 | 35.969 | CC(CC1COC1)C#C | C#CC(C)CC1COC1 | false | CCC(C)CC1CCC1 | C1COC1 | 124.183 | 36.923 | 1.2922 | 1 | 0 |
42,071 | 2.05112 | 1.7892 | 1.09756 | 1.7432 | 85.45 | -0.246 | 0.0096 | 0.2556 | 1,153.2117 | 0.185141 | -387.079375 | -387.07121 | -387.070266 | -387.111673 | 32.602 | C1CC=CCOCC=C1 | C1=CCOCC=CCC1 | false | C1CCCCCCCC1 | C1=CCOCC=CCC1 | 124.183 | 38.333 | 1.9092 | 1 | 0 |
73,691 | 2.23483 | 1.80954 | 1.38042 | 2.1926 | 76.98 | -0.2459 | 0.0746 | 0.3206 | 1,041.6017 | 0.184954 | -424.251344 | -424.243441 | -424.242497 | -424.283487 | 32.071 | OC12CCCC1OCC2 | OC12CCCC1OCC2 | true | CC12CCCC1CCC2 | C1CC2CCOC2C1 | 128.171 | 33.1578 | 0.6903 | 2 | 1 |
66,308 | 4.37773 | 0.60223 | 0.57936 | 3.0212 | 80.41 | -0.249 | -0.0207 | 0.2284 | 1,927.8454 | 0.179234 | -424.222563 | -424.212187 | -424.211243 | -424.259613 | 36.372 | CC1(CCCC=O)CO1 | CC1(CCCC=O)CO1 | true | CCCCCC1(C)CC1 | C1CO1 | 128.171 | 34.272 | 1.1445 | 2 | 0 |
89,539 | 4.22738 | 1.00182 | 0.96184 | 0.1641 | 90.47 | -0.2394 | 0.0896 | 0.329 | 1,367.2909 | 0.206494 | -351.119895 | -351.111287 | -351.110342 | -351.153152 | 34.193 | CC1CC2(C1)C1CCC21 | CC1CC2(C1)C1CCC12 | false | CC1CC2(C1)C1CCC12 | C1CC2(C1)C1CCC12 | 122.211 | 37.045 | 2.4425 | 0 | 0 |
28,657 | 5.91709 | 1.04575 | 0.88869 | 5.2599 | 77.88 | -0.2463 | -0.0534 | 0.1929 | 1,194.9277 | 0.092071 | -411.873714 | -411.86609 | -411.865146 | -411.906262 | 27.382 | NC1=NC=C(C=N1)C#N | N#Cc1cnc(N)nc1 | false | CCC1CCC(C)CC1 | c1cncnc1 | 120.115 | 31.1594 | -0.06952 | 4 | 1 |
89,379 | 2.49199 | 1.46908 | 1.15405 | 1.2737 | 85.67 | -0.2198 | 0.0825 | 0.3023 | 1,205.956 | 0.204385 | -388.300534 | -388.290854 | -388.28991 | -388.334647 | 37.354 | CC1CC2(C)CC2(C)O1 | CC1CC2(C)CC2(C)O1 | true | CC1CC2(C)CC2(C)C1 | C1CC2CC2O1 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
7,744 | 3.28193 | 1.74116 | 1.21441 | 2.8165 | 74.48 | -0.2338 | -0.0101 | 0.2236 | 1,009.3502 | 0.154107 | -347.850844 | -347.843041 | -347.842096 | -347.883068 | 29.385 | CC1=CCCC(=O)C1 | CC1=CCCC(=O)C1 | true | CC1CCCC(C)C1 | O=C1CC=CCC1 | 110.156 | 32.615 | 1.6857 | 1 | 0 |
81,067 | 2.75459 | 1.36765 | 1.12316 | 1.9142 | 82.66 | -0.2284 | 0.083 | 0.3113 | 1,184.8361 | 0.182087 | -387.012818 | -387.004298 | -387.003353 | -387.046294 | 33.307 | CC1C2CC1(O2)C1CC1 | CC1C2CC1(C1CC1)O2 | false | CC1C2CC1(C1CC1)C2 | C1CC1C12CC(C1)O2 | 124.183 | 34.109 | 1.5738 | 1 | 0 |
100,337 | 2.51737 | 1.12102 | 0.95284 | 3.8912 | 75.3 | -0.2828 | 0.0321 | 0.3149 | 1,314.5933 | 0.167926 | -440.298912 | -440.288076 | -440.287132 | -440.334881 | 38.739 | CCC(O)(CO)CC#N | CCC(O)(CO)CC#N | true | CCCC(C)(CC)CC | 129.159 | 32.5566 | 0.03348 | 3 | 2 | |
122,712 | 10.85533 | 0.43862 | 0.4361 | 3.356 | 77.17 | -0.2577 | -0.0268 | 0.2309 | 2,411.5287 | 0.144275 | -476.220959 | -476.210577 | -476.209633 | -476.258364 | 34.073 | COCCN=COC=O | COCCN=COC=O | true | CCCCCCCCC | 131.131 | 32.384 | -0.1659 | 4 | 0 | |
123,750 | 5.05227 | 1.05419 | 1.01205 | 2.9176 | 74.26 | -0.2844 | -0.0235 | 0.2609 | 1,204.2402 | 0.138993 | -414.165942 | -414.158616 | -414.157672 | -414.199034 | 26.931 | C1CC(C1)N1N=CN=N1 | c1nnn(C2CCC2)n1 | false | C1CCC(C2CCC2)C1 | c1nnn(C2CCC2)n1 | 124.147 | 30.705 | 0.3981 | 4 | 0 |
54,534 | 3.3637 | 1.33917 | 1.11174 | 2.767 | 68.25 | -0.2423 | 0.0184 | 0.2607 | 1,089.8495 | 0.138134 | -455.160379 | -455.152494 | -455.151549 | -455.192914 | 30.173 | NC(=O)C12COCC1N2 | NC(=O)C12COCC1N2 | true | CC(C)C12CCCC1C2 | C1OCC2NC12 | 128.131 | 29.6681 | -1.7875 | 3 | 2 |
48,219 | 1.74522 | 1.4394 | 1.43903 | 0.4838 | 60.76 | -0.2959 | -0.0815 | 0.2143 | 1,033.9171 | 0.072424 | -472.634269 | -472.624887 | -472.623943 | -472.669699 | 30.225 | O=CC(C=O)(C=O)C#N | N#CC(C=O)(C=O)C=O | false | CCC(CC)(CC)CC | 125.083 | 26.238 | -0.90692 | 4 | 0 | |
58,024 | 1.84797 | 1.66294 | 0.90901 | 7.9699 | 69.14 | -0.2717 | 0.0056 | 0.2772 | 1,233.0717 | 0.135482 | -455.19303 | -455.18377 | -455.182826 | -455.227448 | 33.556 | CC([NH3+])C(C#N)C([O-])=O | CC([NH3+])C(C#N)C(=O)[O-] | false | CCC(C(C)C)C(C)C | 128.131 | 26.4601 | -2.49352 | 3 | 1 | |
56,568 | 2.90472 | 1.16272 | 0.85736 | 3.7568 | 66.18 | -0.2518 | -0.0045 | 0.2473 | 1,261.1533 | 0.123864 | -471.234859 | -471.225281 | -471.224337 | -471.26952 | 34.752 | NC(C(O)C#N)C(N)=O | N#CC(O)C(N)C(N)=O | false | CCC(C)C(C)C(C)C | 129.119 | 28.7896 | -2.31652 | 4 | 3 | |
43,257 | 2.37695 | 2.03273 | 1.18845 | 2.3973 | 70.53 | -0.2504 | -0.0994 | 0.1509 | 971.5786 | 0.101893 | -436.705625 | -436.698355 | -436.697411 | -436.737525 | 27.114 | O=C1C=CC(=O)C11CN1 | O=C1C=CC(=O)C12CN2 | false | CC1CCC(C)C12CC2 | O=C1C=CC(=O)C12CN2 | 123.111 | 29.8877 | -0.9636 | 3 | 1 |
128,727 | 2.76689 | 1.24478 | 0.86788 | 3.1651 | 67.58 | -0.246 | 0.0064 | 0.2525 | 1,279.4552 | 0.123522 | -474.999053 | -474.990166 | -474.989222 | -475.033551 | 30.957 | COC1=NOC=C1CO | COc1nocc1CO | false | CCC1CCCC1CC | c1cnoc1 | 129.115 | 28.9778 | 0.1755 | 4 | 1 |
121,737 | 5.86879 | 0.53298 | 0.51485 | 3.2788 | 88.69 | -0.2392 | 0.0381 | 0.2773 | 2,288.2858 | 0.215736 | -405.600708 | -405.589055 | -405.588111 | -405.640317 | 40.29 | CCCNC(=O)CCC | CCCNC(=O)CCC | true | CCCCC(C)CCC | 129.203 | 38.2087 | 1.3127 | 1 | 1 | |
20,831 | 5.01928 | 1.37672 | 1.14267 | 3.4534 | 62.78 | -0.2298 | 0.016 | 0.2458 | 1,026.6453 | 0.12074 | -396.021057 | -396.013514 | -396.012569 | -396.05362 | 27.305 | CCC1=NC(O)=NN1 | CCc1nc(O)n[nH]1 | false | CCC1CCC(C)C1 | c1nc[nH]n1 | 113.12 | 27.4255 | 0.0727 | 3 | 2 |
3,954 | 7.75725 | 1.97927 | 1.5926 | 4.0075 | 48.05 | -0.2671 | -0.0365 | 0.2306 | 702.6245 | 0.078119 | -376.538277 | -376.532007 | -376.531063 | -376.569087 | 21.34 | OCC1=CON=N1 | OCc1conn1 | false | CCC1CCCC1 | c1conn1 | 100.077 | 20.2208 | -0.4381 | 4 | 1 |
79,468 | 2.44161 | 1.81503 | 1.44687 | 1.3271 | 81.43 | -0.245 | 0.0762 | 0.3212 | 1,015.5481 | 0.18397 | -387.061645 | -387.053815 | -387.052871 | -387.093368 | 32.301 | CC1C2C3CC2C1(O)C3 | CC1C2C3CC2C1(O)C3 | true | CC1C2C3CC2C1(C)C3 | C1C2CC3C1CC23 | 124.183 | 33.8178 | 1.0232 | 1 | 1 |
4,314 | 3.99157 | 1.88536 | 1.28125 | 6.3082 | 65 | -0.2183 | -0.0335 | 0.1849 | 872.5345 | 0.097039 | -398.665715 | -398.659054 | -398.65811 | -398.696325 | 25.735 | NC1=CC(=O)OC=C1 | Nc1ccoc(=O)c1 | false | CC1CCCC(C)C1 | O=c1cccco1 | 111.1 | 29.3904 | 0.222 | 3 | 1 |
118,229 | 2.03972 | 1.02138 | 0.74898 | 0.9567 | 87.42 | -0.2394 | 0.0879 | 0.3272 | 1,661.5095 | 0.224692 | -426.620501 | -426.608512 | -426.607568 | -426.658685 | 42.226 | COCC(C)OC(C)C | COCC(C)OC(C)C | true | CCCC(C)CC(C)C | 132.203 | 37.559 | 1.4463 | 2 | 0 | |
3,307 | 6.13587 | 2.14964 | 1.90991 | 4.9681 | 57.44 | -0.2389 | 0.0147 | 0.2536 | 671.5037 | 0.103358 | -303.45472 | -303.448834 | -303.44789 | -303.484426 | 22.104 | N#CC1NC2CC12 | N#CC1NC2CC12 | true | CCC1CC2CC12 | C1NC2CC12 | 94.117 | 24.4317 | -0.12972 | 2 | 1 |
32,932 | 4.28631 | 0.92418 | 0.83955 | 3.566 | 79.82 | -0.2045 | 0.0384 | 0.2429 | 1,442.76 | 0.159087 | -419.245869 | -419.236459 | -419.235515 | -419.281347 | 33.626 | CCOC1=CN=C(C)N1 | CCOc1cnc(C)[nH]1 | false | CCCC1CCC(C)C1 | c1c[nH]cn1 | 126.159 | 34.4937 | 1.11682 | 2 | 1 |
111,892 | 2.70044 | 1.20194 | 0.92832 | 0.2694 | 92.22 | -0.2165 | 0.0282 | 0.2447 | 1,378.0763 | 0.206142 | -351.166893 | -351.157659 | -351.156715 | -351.200704 | 35.797 | CCC1C=C(C)C2CC12 | CCC1C=C(C)C2CC12 | true | CCC1CC(C)C2CC12 | C1=CC2CC2C1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
114,090 | 2.96285 | 1.11158 | 0.94757 | 1.2179 | 85.65 | -0.2551 | 0.0774 | 0.3325 | 1,349.1518 | 0.205616 | -388.264286 | -388.254845 | -388.253901 | -388.29862 | 36.218 | CC12CCC1C(CO)C2 | CC12CCC1C(CO)C2 | true | CCC1CC2(C)CCC12 | C1CC2CCC12 | 126.199 | 36.0238 | 1.4149 | 1 | 1 |
111,373 | 2.07172 | 1.79414 | 1.1574 | 1.675 | 77.96 | -0.2333 | 0.0255 | 0.2588 | 1,101.6345 | 0.14618 | -401.849164 | -401.840428 | -401.839484 | -401.88256 | 32.636 | COC1C2CN2C1C#C | C#CC1C(OC)C2CN12 | false | CCC1C(CC)C2CC12 | C1CN2CC12 | 123.155 | 33.912 | -0.299 | 2 | 0 |
76,217 | 2.49741 | 1.64177 | 1.00302 | 6.5462 | 75.02 | -0.2339 | -0.085 | 0.1489 | 1,134.9407 | 0.123361 | -437.949774 | -437.94103 | -437.940086 | -437.983206 | 31.389 | CN1C(C)=CC(=O)C1=O | CC1=CC(=O)C(=O)N1C | false | CC1CC(C)C(C)C1C | O=C1C=CNC1=O | 125.127 | 31.534 | -0.0687 | 2 | 0 |
88,728 | 3.38808 | 0.87974 | 0.76076 | 3.4989 | 85.62 | -0.241 | -0.0137 | 0.2273 | 1,538.1735 | 0.181147 | -387.077242 | -387.067735 | -387.066791 | -387.112444 | 35.136 | CC1CC1C1CC1C=O | CC1CC1C1CC1C=O | true | CCC1CC1C1CC1C | C1CC1C1CC1 | 124.183 | 34.932 | 1.4774 | 1 | 0 |
119,616 | 3.99078 | 0.99248 | 0.91542 | 0.6641 | 79.14 | -0.2255 | 0.0875 | 0.313 | 1,373.9174 | 0.182515 | -424.203657 | -424.194669 | -424.193725 | -424.237781 | 33.433 | COCC12CC1CCO2 | COCC12CC1CCO2 | true | CCCC12CCCC1C2 | C1CC2CC2O1 | 128.171 | 33.283 | 0.8118 | 2 | 0 |
98,808 | 2.8451 | 1.23369 | 0.90306 | 2.4177 | 71.37 | -0.237 | -0.0408 | 0.1962 | 1,270.3321 | 0.135197 | -455.162684 | -455.153473 | -455.152529 | -455.197616 | 32.273 | CNC(=O)C1NCC1=O | CNC(=O)C1NCC1=O | true | CCC(C)C1CCC1C | O=C1CNC1 | 128.131 | 30.8644 | -1.7267 | 3 | 2 |
27,908 | 1.99825 | 1.8002 | 0.94767 | 1.1263 | 73.1 | -0.2039 | 0.0144 | 0.2182 | 1,152.8623 | 0.114775 | -454.029462 | -454.021812 | -454.020868 | -454.061164 | 30.661 | NC1=CC(O)=CC(O)=N1 | Nc1cc(O)cc(O)n1 | false | CC1CC(C)CC(C)C1 | c1ccncc1 | 126.115 | 31.979 | 0.075 | 4 | 3 |
129,063 | 4.09796 | 1.46559 | 1.0985 | 4.7725 | 78.73 | -0.2252 | -0.0486 | 0.1766 | 1,044.6607 | 0.115641 | -412.973447 | -412.966533 | -412.965589 | -413.00517 | 26.177 | N=C1C=NN2CCC2=N1 | N=c1cnn2c(n1)CC2 | false | CC1CCC2CCC2C1 | N=c1cnn2c(n1)CC2 | 122.131 | 29.5807 | -0.68633 | 4 | 1 |
91,240 | 3.51232 | 1.17389 | 1.02282 | 4.4071 | 74.55 | -0.2671 | 0.0121 | 0.2792 | 1,209.657 | 0.160844 | -423.0754 | -423.067496 | -423.066552 | -423.108135 | 30.395 | CC1CC2OC(=O)C2C1 | CC1CC2OC(=O)C2C1 | true | CC1CC2CC(C)C2C1 | O=C1OC2CCCC12 | 126.155 | 31.768 | 0.9579 | 2 | 0 |
81,075 | 2.75459 | 1.44694 | 1.17517 | 2.5452 | 79.2 | -0.2347 | 0.0727 | 0.3074 | 1,115.7677 | 0.172082 | -403.065162 | -403.05696 | -403.056015 | -403.098498 | 32.031 | OC1C2CC1(C2)C1CN1 | OC1C2CC1(C1CN1)C2 | false | CC1C2CC1(C1CC1)C2 | C1NC1C12CC(C1)C2 | 125.171 | 32.9545 | -0.2709 | 2 | 2 |
29,490 | 3.18998 | 1.59759 | 1.07314 | 1.5821 | 84.38 | -0.1643 | 0.0055 | 0.1698 | 1,080.9745 | 0.138901 | -380.905757 | -380.898105 | -380.897161 | -380.937401 | 30.505 | NC1=CNC2=C1CC=C2 | Nc1c[nH]c2c1CC=C2 | false | CC1CCC2CCCC12 | C1=Cc2[nH]ccc2C1 | 120.155 | 37.9431 | 1.1662 | 1 | 2 |
115,292 | 2.72725 | 1.15963 | 0.87593 | 1.7938 | 90.16 | -0.2188 | 0.0291 | 0.2479 | 1,428.553 | 0.204013 | -388.318005 | -388.307583 | -388.306639 | -388.353456 | 37.843 | CCC1OCC(C)=C1C | CCC1OCC(C)=C1C | true | CCC1CCC(C)C1C | C1=CCOC1 | 126.199 | 38.405 | 2.1316 | 1 | 0 |
30,216 | 3.58436 | 1.29186 | 1.00474 | 3.7457 | 76.69 | -0.216 | 0.0223 | 0.2383 | 1,169.3747 | 0.137214 | -418.009671 | -418.001488 | -418.000544 | -418.042733 | 30.105 | CC1=CN=C2C(O)CN12 | Cc1cnc2n1CC2O | false | CC1CC2C(C)CCC12 | c1cn2c(n1)CC2 | 124.143 | 31.9238 | 0.23852 | 3 | 1 |
86,534 | 3.12617 | 1.09203 | 0.84897 | 3.4597 | 68.62 | -0.2449 | -0.0716 | 0.1734 | 1,296.5481 | 0.122481 | -475.029347 | -475.020261 | -475.019317 | -475.064334 | 31.351 | OC1CN(C1)C(=O)C=O | O=CC(=O)N1CC(O)C1 | false | CCC(C)C1CC(C)C1 | C1CNC1 | 129.115 | 28.6508 | -1.6116 | 3 | 1 |
14,870 | 2.88234 | 1.77206 | 1.19938 | 3.6071 | 61.06 | -0.2536 | -0.0382 | 0.2154 | 976.398 | 0.129127 | -420.852016 | -420.843817 | -420.842872 | -420.885624 | 28.44 | OCC1OCC1C=O | O=CC1COC1CO | false | CCC1CCC1CC | C1COC1 | 116.116 | 26.3798 | -0.8074 | 3 | 1 |
62,139 | 6.22176 | 0.5918 | 0.5645 | 4.9489 | 79.56 | -0.2736 | 0.0109 | 0.2845 | 1,894.0062 | 0.157559 | -419.222898 | -419.212546 | -419.211602 | -419.259905 | 35.246 | CC(COC=N)CC#N | CC(CC#N)COC=N | false | CCCCC(C)CCC | 126.159 | 34.1297 | 1.15985 | 3 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.