idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
1,700 | COc1ccc(nc1N(=O)=O)Cl | 4.906213 |
1,701 | COC(=O)c1ncc(cn1)B(O)O | 4.917097 |
1,702 | OB(c1cnc(nc1)N1CCC(CC1)F)O | 4.938866 |
1,703 | OB(c1cnc(nc1)N1CC1)O | 5.104856 |
1,704 | F[C@@H]1CCN(C1)c1ncc(cn1)B(O)O | 4.985126 |
1,705 | CON(C(=O)C1=CC(=O)N=C2[C@@H]1C=CC=C2)C | 3.986468 |
1,706 | O/C(=N/CC1CC1)/C=C/c1ccncc1 | 4.435456 |
1,707 | CCC/N=C(\C=C\c1cccc2c1cccc2)/O | 4.008237 |
1,708 | C[C@@H](/N=C(\[C@@H]1C=CC(=O)N=N1)/O)CCCCC | 3.56197 |
1,709 | CCC1=N[C]2[C@H](C(=O)[N]1)Sc1c2cccn1 | 3.553807 |
1,710 | OC(=O)[C@@H]1CC[N@](CC1)[C@@H]1C=CC(=S)N=N1 | 2.6776 |
1,711 | CSC1=Nc2ccccc2C(=O)[C@H]1C(=O)O | 3.714354 |
1,712 | O=c1cc(C(C)C)n2c(n1)N=NC2=S | 2.6776 |
1,713 | SC1=NCN[C@@H]2[C@@H]1NC[C@H]2c1ccccc1 | 5.708949 |
1,714 | CCCN1C(=S)N=C2[C@@H](C1=O)C=C(C=C2)C | 2.960599 |
1,715 | CCN1C(=S)N=C2[C@@H](C1=O)N(CC)[N][C]2C | 3.077608 |
1,716 | Cc1nnc2n1[C@@H]1C=C[CH][CH]C1=NC2=S | 3.015021 |
1,717 | O=C(c1ccc(cc1)C)ONC(=N)CC(=N)O | 5.390575 |
1,718 | C[C@H]1NC[C@@H]2[C@@H](N1)N(C)C(=O)N=C2O | 5.564728 |
1,719 | CCOc1ccc(cc1OC)[C@@H]1NOC(=N1)O | 5.864053 |
1,720 | C/C(=N/NC(=N)O)/Cc1ccc(o1)C | 5.589218 |
1,721 | CCOC1=CC2=CC(=O)N=C([C@H]2C=C1)C | 3.790546 |
1,722 | CCOc1ccccc1/C=C/1\C(=NOC1=O)C | 3.790546 |
1,723 | O[C](c1n[nH]c(=N)[nH]1)[N][N][CH]c1cccn1C | 3.589182 |
1,724 | [O][N]/C(=C(/NO)\C)/[C@@H]1[C@H](C1(C)C)CC#N | 3.423192 |
1,725 | OC[C@]12CNC[C@H]2CCCC1 | 8.12532 |
1,726 | OC1=NN=C2[C@H]1CNCC2 | 5.483094 |
1,727 | OC1=NC(=O)N([C@@H]2[C@H]1N(C)C(=N2)O)C | 5.298057 |
1,728 | O=C1N=NC(=O)N1/N=C/c1ccc(cc1)Cl | 2.889849 |
1,729 | COCCO[C@@H]1[CH]C=C2C(=C1)C(=O)[N]C=N2 | 3.44224 |
1,730 | N[C@@H]1NN[C@@H]2[C@@H]1CC[C@H](C2)Oc1ccccc1 | 5.581055 |
1,731 | COC(=O)C/C(=C\1/C(=NC=NC1=O)O)/C | 3.986468 |
1,732 | OC[C@H]1O[C@H](O)[C@@H]([C@@H]([C@@H]1O)O)N[C@@H](O)C | 7.611024 |
1,733 | OC1=N[C@H]2CC(=NC(=O)N2C(=O)CC1)O | 5.491258 |
1,734 | OC1=N[C@H]2CC(=NC(=O)N2CCC1)O | 5.464046 |
1,735 | OC1=N[C@H]2N(CC1)C(=O)N=C(C2)O | 5.839563 |
1,736 | O=C1N=C(O)[C@@H]2[C]([N]1)C(=O)[N][N]2 | 3.13203 |
1,737 | N#CCC1=N[C]2C(=N1)[N]C(=S)N=C2O | 1.749692 |
1,738 | CCOC(=O)C1=N[C]2C(=N1)[N]C(=O)N=C2O | 2.982368 |
1,739 | OC(=O)CCCC1=N[C]2C(=N1)[N]C(=O)N=C2O | 2.07895 |
1,740 | N#CCC1=N[C]2C(=N1)[N]C(=O)N=C2O | 3.055839 |
1,741 | S[C]1N=C([NH])/C(=C/c2ccccc2)/C(=N1)O | 3.575576 |
1,742 | Cc1ccc(cc1)[C@@H]1N=NC2=NCCCN12 | 4.342937 |
1,743 | c1ccc(cn1)[C@H]1N=NC2=NCCCN12 | 4.378312 |
1,744 | C1CN=C2N(C1)[C@@H](NN2)c1ccncc1 | 4.85179 |
1,745 | CCO[C@@H]1C=CC=C2C1=NC=C(C2=O)C(=O)C | 2.946993 |
1,746 | Cc1c2N=C[C@@H](C(=O)c2ccc1Cl)C(=O)C | 4.527974 |
1,747 | CC(=O)[C@H]1C=Nc2c(C1=O)cccc2F | 4.42185 |
1,748 | CC(=O)[C@H]1C=Nc2c(C1=O)cccc2Cl | 4.383754 |
1,749 | CO[C@H]1CC(=O)CCN1 | 6.138888 |
1,750 | CCOC(=O)[C@H]1C=Nc2c(C1=S)cccc2 | 3.243597 |
1,751 | F[C@@H]1C=CC2=NC=CC(=S)C2=C1 | 2.41365 |
1,752 | F[C@H]1C=CC=C2C1=NC=CC2=S | 2.155142 |
1,753 | Cl[C@H]1C=CC=C2C1=NC=CC2=S | 2.073508 |
1,754 | Cc1cc([CH2])c2c(c1)C(=S)[CH]C=N2 | 1.896634 |
1,755 | COC1=CC=C([C@H]2C1=NC=CC2=S)OC | 2.672158 |
1,756 | Br[C@@H]1C=CC2=NC=CC(=S)C2=C1 | 2.217728 |
1,757 | FC1=C[C@@H](F)C2=NC=CC(=S)C2=C1 | 2.138815 |
1,758 | FC1=C[C@@H](F)c2c([CH]1)c1[N]N(C(=O)c1cn2)C | 2.019085 |
1,759 | N[N][C]([C@H]1C=Nc2c(C1=O)cc(cc2F)F)O | 3.559249 |
1,760 | [NH]C1=N[C](N=C(C1=S)O)N1CCCC1 | 2.002758 |
1,761 | N[C@H]1[N][C](S)N[C@@H](N1)N1CCSCC1 | 5.651805 |
1,762 | N[C@@H]1N[C@H](N=C(C1)O)N1CCSCC1 | 6.247734 |
1,763 | SC1=NCC[C@H](N1)c1cscc1 | 5.575613 |
1,764 | O1[N][C]2[C@@H](N1)N=CC=C(N2)c1ccccc1 | 4.027285 |
1,765 | C=CCN(C1=N[C@H]2C(=CN=N2)C(=N1)O)CC=C | 3.20278 |
1,766 | N[C@@H]1C=NC(=S)N=C1C(=O)O | 2.979647 |
1,767 | CN[C@H]1NN[C@@H]([C@H]1/N=C(\c1ccccc1)/O)N | 4.264024 |
1,768 | O=C(C1CCNCC1)/N=C/1\C=NC=CC1=O | 2.372833 |
1,769 | CN1[C]2C=N[N]C(=O)[C@@H]2C(=N1)SCC | 3.1538 |
1,770 | OCc1ccc(=O)n(c1)c1ccc(cc1)Cl | 4.495321 |
1,771 | SC(=N)N/N=C(\c1ccc(cn1)N(C)C)/C | 4.076265 |
1,772 | CCOc1ccc(nc1)/C(=N/NC(=N)S)/C | 4.400081 |
1,773 | COc1ccc(nc1)/C(=N\NC(=N)S)/C | 4.163342 |
1,774 | SC(=N)N/N=C(\c1ccc(cn1)F)/C | 4.144294 |
1,775 | SC(=N)N/N=C(\c1ccc(cn1)N)/C | 4.144294 |
1,776 | SC(=N)NN/C(=C/1\C=CC(=O)C=N1)/C | 3.668095 |
1,777 | SC(=N)N/N=C(\c1ncccc1F)/C | 3.981026 |
1,778 | CCOc1cccnc1/C(=N/NC(=N)S)/C | 4.356543 |
1,779 | COc1cccnc1/C(=N\NC(=N)S)/C | 3.951093 |
1,780 | SC(=N)N/N=C(/c1ncccc1C)\C | 4.547022 |
1,781 | SC(=N)N/N=C(\c1ncccc1N)/C | 4.416408 |
1,782 | SC(=N)NN/C(=C\1/N=CC=CC1=O)/C | 3.643604 |
1,783 | CCOc1ccc(nc1)/C=N/NC(=N)S | 4.356543 |
1,784 | COc1ccc(nc1)/C=N/NC(=N)S | 4.381033 |
1,785 | SC(=N)N/N=C/c1ncccc1OC(=O)C | 4.500763 |
1,786 | OCc1ccc(=O)n(c1)c1ccc(cc1)C | 4.530696 |
1,787 | COCc1ccc(=O)n(c1)c1ccc(cc1)F | 4.465388 |
1,788 | COCc1ccc(=O)n(c1)c1ccc(cc1)O | 4.424571 |
1,789 | OCC[C@]1(CCCNC1)c1cccc(c1)F | 5.621872 |
1,790 | COC(=O)/C=C/C(=N\Cc1ccccc1)/O | 4.114361 |
1,791 | C=CC(=C)[C@@H](c1ccccc1Br)O | 5.513027 |
1,792 | [O][N]C(CCC#N)(C)C | 3.757892 |
1,793 | C=C[C@@H]1C[C@H](CC(=O)C1(C)C)C(=C)C | 5.95113 |
1,794 | C=CC(=C)[C@@H](c1ccccc1C)O | 5.73616 |
1,795 | O=C1[N]C(=N[C]2[C@H]1N=CN2C(C)C)Cl | 4.435456 |
1,796 | CCN1C=N[C@H]2[C]1N=C(Cl)[N]C2=O | 4.449061 |
1,797 | C[C@@H]1OC(=C)C[C@@]21CC(=C)O[C@@H]2C | 6.642299 |
1,798 | S=C1N=C2C=CC=C[C@@H]2C=C1C1OCCO1 | 2.721139 |
1,799 | CC[Si](O[C@@](C#C)(CCC=O)C)(CC)CC | 6.209638 |
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