idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
1,800 | O[C@H]1[C@@H](O)C[N@@]2[C@H]([C@H]1O)CCCCC2 | 6.495358 |
1,801 | CO/C(=C(/N=C(\c1ccccc1)/O)\C)/C(=O)C | 4.08715 |
1,802 | CN1O[C@@H](C[C@H]1c1ccccc1)C(=O)O | 5.796025 |
1,803 | OC(=O)c1onc(c1)/C=C/c1ccccc1 | 4.127967 |
1,804 | O=C1C=C2[C@@H](C1)[C@@H](OC2)c1cccs1 | 4.884444 |
1,805 | C#CCO[C@H](c1cccs1)C=C | 5.768814 |
1,806 | O=C1C=C2[C@@H](C1)CO[C@H](C2)c1ccccn1 | 5.181048 |
1,807 | C=CCO[C@H](c1ccccn1)CC#C | 6.049091 |
1,808 | OCCN1C=N[C@H]2[C]1N=C(Cl)[N]C2=O | 4.462667 |
1,809 | C[C@@H]1CC[C@@H]2C1=C[C@@]1(C[C@H]([C@]2(O1)C)O)C(C)C | 6.582434 |
1,810 | C#C[C@H](CC/C=C(/C=O)\C)C | 5.404181 |
1,811 | COC(=O)/C(=C/c1ccccc1F)/N=C(/O)\C | 4.0164 |
1,812 | N#C/C=C(/c1cccs1)\N=C(\O)/C | 4.217765 |
1,813 | OCCN[C@@H]1CSc2c(C1)cccc2 | 5.526632 |
1,814 | CN[C@@H]1[C@H](O)C[C@H](O[C@@H]1C)OC | 7.564765 |
1,815 | O=CC1=C[C@H]2[C@H](CC1)O[C@H](CC2)OC(=O)C | 5.322547 |
1,816 | OC[C@@H](c1ccnc2c1cccc2)CC#N | 4.838184 |
1,817 | CCOC(=O)CCCC/C=C/C(=O)C | 5.276288 |
1,818 | CC(=O)C1(O[C@@H]1c1ccccc1)C(=O)C | 5.4967 |
1,819 | O[C@@H]1CCC[C@H]2[C@]31CC[C@H](O2)O[C@@H]3O | 8.704922 |
1,820 | O=CC1=C[C@H]2[C@H](CC1)OC(=O)CC2 | 5.298057 |
1,821 | OC(=O)CN[C@@H]1CSc2c(C1)cccc2 | 5.537517 |
1,822 | CCCCN[C@@H]1CSc2c(C1)cccc2 | 5.654526 |
1,823 | CN[C@@H]1CSc2c(C1)cccc2 | 5.458604 |
1,824 | OC[C@H]1O[C@@H](C[C@H]1O)C1=C(C)N=C(N[CH]1)[NH] | 4.42185 |
1,825 | C=C[C@@H]([C@H](O)C)OCc1ccccc1 | 6.47631 |
1,826 | OC[C@H]1O[C@@H](C[C@H]1O)c1cnc(nc1C)C | 5.714391 |
1,827 | OC[C@H]1O[C@@H](C[C@H]1O)C1=C([NH])NC(=N)N[CH]1 | 5.28173 |
1,828 | CNC/C(=C/Cl)/c1cccc(c1O)C | 5.646362 |
1,829 | CC(OC(=O)/C=C/C(=N\C(C)(C)C)/O)C | 4.468109 |
1,830 | CC(=N)NCCC/C=C/[C@@H](C(=O)O)N | 5.662689 |
1,831 | CCC[C@@H]1C(=O)[C@H](O)[C@@H](C[C@]1(O)C(=O)O)O | 5.956572 |
1,832 | CC/C=C/CCCCCOCC=O | 5.643641 |
1,833 | CC(CCN[C@@H]1CC(=O)N(C(=N1)O)C)C | 5.964736 |
1,834 | O=C1C[C@@H](NCC2CC2)N=C(N1C)O | 5.983784 |
1,835 | CCOC(=O)[C@@H]([C@@H]1NON=C1O)N | 5.352479 |
1,836 | OC(=O)[C@H](CC[C@@H]1NON=C1O)N | 5.703506 |
1,837 | CC/C=C/C/C=C/C[C@@H]1COC(O1)(C)C | 6.623251 |
1,838 | O=C[C@@H]1C/C=C\CCCC(=O)O1 | 5.986505 |
1,839 | OC(=O)[C@H]([C@@H]1NON=C1O)N | 5.904871 |
1,840 | OC(=O)[C@H](C[C@@H]1NON=C1O)N | 5.40146 |
1,841 | CO[P@@](=O)(C1=C[C@@H]([C@@H]([C@H](C1)O)O)O)O | 6.372906 |
1,842 | NC[C@H]([C@H]([C@H]([C@H](C(C)(C)C)N)O)O)O | 7.366122 |
1,843 | NC[C@H]([C@H]([C@H]([C@H](C1CCCCC1)N)O)O)O | 7.458641 |
1,844 | OC[C@H]([C@H]([C@H]([C@H](C(C)(C)C)N)O)O)O | 7.684495 |
1,845 | OC[C@H]([C@H]([C@H]([C@H](C1CCCCC1)N)O)O)O | 7.902186 |
1,846 | CCC[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)N | 7.366122 |
1,847 | C=CC[C@@H]([C@@H](COC(=O)C(C)(C)C)O)O | 6.280388 |
1,848 | O=C1O[C@H]2[C]([CH]1)c1c([C@H]2C)cccc1 | 4.87628 |
1,849 | OCC1=C[C@H](O)[C@@H]([C@H](C1=O)OC(=O)C)O | 4.92254 |
1,850 | Cc1cccc(n1)C#CC1=C/C(=N/O)/CCC1 | 3.825921 |
1,851 | COCO[C@H]([C@H]1OC(O[C@@H]1CO)(C)C)C=C | 7.085845 |
1,852 | OC(=N)[C@@H]1C=NC(=O)N=C1 | 4.677637 |
1,853 | O=C/C(=C\N=C(/Nc1ccccc1)\O)/C(=N)O | 4.106198 |
1,854 | O/N=C/1\CCCC(=C1)C#C | 4.495321 |
1,855 | CC[C@H](C[C@@]([C@@H]1COC(O1)(C)C)(O)C)C | 8.307636 |
1,856 | CCC[C@@H]([C@@H]([C@@H]([C@@H](CN)O)O)O)N | 8.220559 |
1,857 | COc1ccc(cc1)CO[C@H](CCCC=O)C | 5.382412 |
1,858 | CO/N=C/1\[C@H]2C[C@H]3C[C@@H]1C[C@@](C2)(C3)F | 6.557944 |
1,859 | F[C@]12C[C@H]3C[C@@H](C2)[C@@]2([C@@H](C1)C3)OOCO2 | 7.200132 |
1,860 | OCCCCCCCC/C=C/C(=O)C | 5.284451 |
1,861 | CC(CC/N=C/1\N=C(O)N(C(=O)[C@H]1N)C)C | 5.164721 |
1,862 | O=C1[C@@H](N)/C(=N\CC2CC2)/N=C(N1C)O | 5.162 |
1,863 | [O][N][C@H]1/C(=N/CCC(C)C)/N=C(N(C1=O)C)O | 3.583739 |
1,864 | [O][N][C@H]1/C(=N\CC2CC2)/N=C(N(C1=O)C)O | 3.600066 |
1,865 | CCCCC1=CC(=O)OC2=NN=C([C@H]12)COC | 5.191932 |
1,866 | N1NNC(N1)c1ccc2c(c1)cns2 | 4.745666 |
1,867 | C1NN[C@@H](C1)c1ccc2c(c1)scn2 | 5.202817 |
1,868 | N1ON/C(=C\[CH]C2=Nc3c([N]2)cccc3)/N1 | 2.745629 |
1,869 | CC[C@]12CCN(C[C@@H]1Oc1c2cccc1O)C | 5.657247 |
1,870 | O[C@H]1C[C@@]2(C=C[C@@H]1O)OC(OC2=O)(C)C | 6.470867 |
1,871 | OC(=N)N/N=C(\c1c(C)onc1C(=O)O)/C | 4.348379 |
1,872 | O[C@@H]1C[C@@H](O)[C@H]2[C@H](C1)O[CH][C](C2=O)/N=C(/O)\C | 3.542922 |
1,873 | O=C1[C]([CH]O[C@@H]2[C@@H]1CC[C@H]([C@H]2C)O)/N=C(/O)\C | 3.564691 |
1,874 | O[C@@H]1CC[C@H]2[C@H](C1)O[CH][C](C2=O)/N=C(/O)\C | 3.570134 |
1,875 | CC[C@H]([C@@H](C(=O)OC(=O)c1ccccc1)N)C | 4.982405 |
1,876 | N[C@H](C(=O)OC(=O)c1ccccc1)C(C)C | 4.97152 |
1,877 | F[C@H]1C(=C(F)C(=C2C1=NN=C2O)F)F | 3.477615 |
1,878 | O[C@@H]1[C@H](O)[CH][N]C21CC2 | 6.372906 |
1,879 | O=C(c1cccs1)O[C@@H]1C[C@H]2CC[C@@H](C1)N2 | 4.623214 |
1,880 | O=C(c1ccc[nH]1)O[C@@H]1C[C@H]2CC[C@@H](C1)N2 | 5.360643 |
1,881 | CN1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1ccc[nH]1 | 5.219144 |
1,882 | O=C(c1ccco1)O[C@@H]1C[C@H]2CC[C@@H](C1)N2 | 4.92254 |
1,883 | OC(=O)C/C(=N\[C@H](C(=O)O)CC(=O)O)/O | 6.138888 |
1,884 | O=C1N=C2N3[CH]C=CN=C3[N][C@H]2c2c1cccc2 | 3.719796 |
1,885 | O=C=Nc1c(nc2n1ccnc2)c1ccccc1 | 4.337495 |
1,886 | C=CC/N=C(\N/N=C/C=C/c1ccco1)/S | 3.629999 |
1,887 | NC[C@@H](/C(=N\C[C@@H](C(=O)O)N)/O)N | 6.438214 |
1,888 | O/N=C/C=C/c1ccc(cc1)C(F)(F)F | 4.119804 |
1,889 | CON(C(=O)/C=C/c1ccccc1OC)C | 4.332052 |
1,890 | ONC(=N)CC1CCN(CC1)C | 6.353858 |
1,891 | OC(=O)[C@H]1[C@@H]2C[C@@H]3[C@H]1C(=N[C@@H]3C2)O | 6.272224 |
1,892 | COC(=O)C[C@@H]1N[C@H](N=C(C1)O)C1CC1 | 6.225965 |
1,893 | ON/C=C/1\C=NN=C1c1ccc(cc1)Cl | 3.888507 |
1,894 | N[C@@H]1CCC[N@@](C1)[C@@H]1N[C@@H](N)N=C(C1)O | 6.364743 |
1,895 | N[C@@H]1CC[N@](CC1)[C@@H]1N[C@@H](N)N=C(C1)O | 6.737539 |
1,896 | OC1=N[C@H](N)N[C@H](C1)N1CCNCC1 | 6.745702 |
1,897 | FC1=CN[C@H]2C(=CC=N2)C1=O | 3.673537 |
1,898 | OCCC[C@H]1C=NC=CC1=O | 4.51709 |
1,899 | COC(=O)[C@@H]1C[C@@H](c2ccncc2)C(=NC1)O | 5.727997 |
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