Molecule name stringlengths 12 12 | SMILES stringlengths 27 149 | pIC50 (MERS-CoV Mpro) float64 1 9 |
|---|---|---|
ASAP-0000772 | COC1=CC=C(CNC2=CN=C([C@H](NC(=O)CCl)C3=CC=CC=C3)S2)C(OC)=C1 | 4.11 |
ASAP-0000773 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC=C3C3CC3)C[C@@H]2C)C2=CC(Cl)=CC=C2C1=O | 5.08 |
ASAP-0000794 | CN1N=CC(C2CCC2)=C1CNC(=O)C1=CN=CC2=CC=CC=C12 | 4.16 |
ASAP-0000795 | O=C(NCCC1=CNC2=NC=C(F)C=C12)C1=CN=CC2=CC=CC=C12 | 3.85 |
ASAP-0000796 | O=C(NCCC1=CNC2=CC(F)=CC=C12)C1=CN=CC2=CC=CC=C12 | 4.05 |
ASAP-0000798 | CC(C)(NC(=O)C1=CN=CC2=CC=CC=C12)C1=CC=CC(C#N)=C1 | 4.3 |
ASAP-0000799 | C[C@H](NC(=O)C1=CN=CC2=CC=CC=C12)C1=NC2=CC=CC=C2N1C | 3.84 |
ASAP-0000800 | O=C(C1=CN=CC2=CC=CC=C12)N1CC[C@H]1C1=CC=CC(F)=C1 | 4.29 |
ASAP-0000801 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC=CC(F)=C2C1=O | 5.25 |
ASAP-0000802 | CC1=NC=C(CNC(=O)C2=CN=CC3=CC=CC=C23)N1C1=CC=CC=C1 | 4.1 |
ASAP-0000803 | CN(C(=O)C1=CN=CC2=CC=CC=C12)[C@H]1C2=CC=CC=C2C[C@H]1O | 4.19 |
ASAP-0000805 | O=C(NCCC(=O)N1CCCCC1)C1=CN=CC2=CC=CC=C12 | 4.26 |
ASAP-0000806 | O=C(NCC1=CC=CC=C1N1C=CN=C1)C1=CN=CC2=CC=CC=C12 | 4.24 |
ASAP-0000807 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CN=CC=C2C1=O | 4.45 |
ASAP-0000808 | O=C(NCC1=CNC2=CC=C(F)C=C12)C1=CN=CC2=CC=CC=C12 | 3.42 |
ASAP-0000809 | CC1=CC=CC2=C1C=C(CNC(=O)C1=CN=CC3=CC=CC=C13)N2 | 3.66 |
ASAP-0000810 | CN1C2=CC=CC=C2N(CCNC(=O)C2=CN=CC3=CC=CC=C23)S1(=O)=O | 4.3 |
ASAP-0000811 | O=C(NCC1=CC2=C(CCCC2)N=C1O)C1=CN=CC2=CC=CC=C12 | 4.32 |
ASAP-0000812 | CN(C(=O)C1=CC=CN=C1)[C@H]1C2=CC=CC=C2C[C@H]1O | 5.23 |
ASAP-0000813 | CN(CC(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)C1=CC=CN=C1 | 4.3 |
ASAP-0000815 | O=C(C1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=CC(F)=C1 | 4.38 |
ASAP-0000816 | CC1=NN(C2=CC=C(Cl)C=C2)C(NC(=O)C2=CN=CC3=CC=CC=C23)=C1C | 7.88 |
ASAP-0000817 | CC1=C(CCNC(=O)C2=CN=CC3=CC=CC=C23)C2=CC(O)=CC=C2N1 | 4.23 |
ASAP-0000818 | O=C(NCCN1C(=O)CC2=CC=CC=C21)C1=CN=CC2=CC=CC=C12 | 4.21 |
ASAP-0000819 | O=C(NCC1=NC2=CC(Cl)=CC=C2S1)C1=CN=CC2=CC=CC=C12 | 4.96 |
ASAP-0000820 | NC(=O)C1(NC(=O)C2=CN=CC3=CC=CC=C23)CC2=CC=CC=C2C1 | 4.25 |
ASAP-0000821 | O=C(NCCC1=CNC2=CC=C(Cl)C=C12)C1=CN=CC2=CC=CC=C12 | 4.08 |
ASAP-0000822 | CC1=CN=C2NC=C(CCNC(=O)C3=CN=CC4=CC=CC=C34)C2=C1 | 4.36 |
ASAP-0000823 | O=C(C1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=CC=C1 | 4.39 |
ASAP-0000824 | CN1C(CNC(=O)C2=CN=CC3=CC=CC=C23)=NC2=CC=CC=C21 | 3.58 |
ASAP-0000825 | O=C(N[C@H]1C2=CC=CC=C2C[C@H]1O)C1=CN=CC2=CC=CC=C12 | 3.76 |
ASAP-0000827 | CN(CC1=CC=CC(O)=C1)C(=O)C1=CN=CC2=CC=CC=C12 | 6.25 |
ASAP-0000828 | CN(CC1=NN(C2=CC=CC=C2)N=C1)C(=O)C1=CN=CC2=CC=CC=C12 | 7.33 |
ASAP-0000829 | O=C(NCC1=CC=CC=C1N1C=CC=N1)C1=CN=CC2=CC=CC=C12 | 4.29 |
ASAP-0000830 | CN(CC1=CC=C2C=CNC2=C1)C(=O)C1=CN=CC2=CC=CC=C12 | 4.19 |
ASAP-0000831 | O=C(C1=CN=CC2=CC=CC=C12)N1CCC[C@H]1C1=CC=CC=C1 | 4.27 |
ASAP-0000832 | COC1=CC=C2NC=C(CCNC(=O)C3=CN=CC4=CC=CC=C34)C2=C1 | 4.52 |
ASAP-0000833 | CN1CCN(C(=O)CCCNC(=O)C2=CN=CC3=CC=CC=C23)CC1 | 4.37 |
ASAP-0000834 | O=C(NCCC1=NC=CN1C1=CC=CC=C1)C1=CN=CC2=CC=CC=C12 | 4.26 |
ASAP-0000835 | O=C(C1=CN=CC2=CC=CC=C12)N1CCC(CC2=CC=C(F)C=C2)CC1 | 4.23 |
ASAP-0000836 | COC1=CC=C2OCC[C@@H](NC(=O)C3=CN=CC4=CC=CC=C34)C2=C1 | 3.9 |
ASAP-0000837 | CC1=CC=C([C@H](CO)NC(=O)C2=CN=CC3=CC=CC=C23)C=C1 | 4.47 |
ASAP-0000838 | CN1N=C(CNC(=O)C2=CN=CC3=CC=CC=C23)C2=CC=CC=C2C1=O | 3.61 |
ASAP-0000839 | CC1=NC=C2CC[C@H](NC(=O)C3=CN=CC4=CC=CC=C34)CN21 | 4.15 |
ASAP-0000840 | O=C(NCCC1=CNC2=CC=C(F)C=C12)C1=CN=CC2=CC=CC=C12 | 3.82 |
ASAP-0000841 | O=C(NCCN1CCC2=CC=CC=C2C1=O)C1=CN=CC2=CC=CC=C12 | 4.17 |
ASAP-0000842 | O=C(NC1CN(C2=CC=NC=C2)C1)C1=CN=CC2=CC=CC=C12 | 4.33 |
ASAP-0000843 | O=C(N[C@H]1C2=CC=CC=C2C[C@@H]1O)C1=CN=CC2=CC=CC=C12 | 4.35 |
ASAP-0000844 | O=C(NCC1=NC=CN1C1=CC=CC=C1)C1=CN=CC2=CC=CC=C12 | 4.17 |
ASAP-0000845 | O=C(NCC1=CC=NN1C1=CC=CC=C1)C1=CN=CC2=CC=CC=C12 | 4.21 |
ASAP-0000846 | O=C(NCCC1=CNC2=NC=C(Cl)C=C12)C1=CN=CC2=CC=CC=C12 | 4.06 |
ASAP-0000847 | C[C@@H](NC(=O)C1=CN=CC2=CC=CC=C12)C1=CSC2=CC=CC=C12 | 4.48 |
ASAP-0000848 | O=C(NCC1=CSC2=CC=C(Cl)C=C12)C1=CN=CC2=CC=CC=C12 | 4.12 |
ASAP-0000849 | O=C(NCC(=O)N1CCCC2=CC=CC=C21)C1=CN=CC2=CC=CC=C12 | 4.24 |
ASAP-0000850 | O=C(C1=CN=CC2=CC=CC=C12)N1CC[C@H]1C1=CC=CC=C1 | 4.33 |
ASAP-0000851 | O=C(C1=CN=CC2=CC=CC=C12)N1CC[C@H]1C1=CC=CC=C1F | 4.21 |
ASAP-0000852 | N#CC1=CC=CC=C1CNC(=O)C1=CN=CC2=CC=CC=C12 | 4 |
ASAP-0000853 | O=C(NCC(=O)N1CCCC1)C1=CN=CC2=CC=CC=C12 | 5.13 |
ASAP-0000855 | CN(CC1=NC2=CC=CC=C2N1C)C(=O)C1=CN=CC2=CC=CC=C12 | 4.31 |
ASAP-0000856 | CN1C(CNC(=O)C2=CN=CC3=CC=CC=C23)=NC2=CC(F)=CC=C21 | 4.5 |
ASAP-0000857 | COC1=CC=C(O)C([C@H](C)NC(=O)C2=CN=CC3=CC=CC=C23)=C1 | 4.3 |
ASAP-0000858 | O=C(NCCOC1=CC(Cl)=CC=N1)C1=CN=CC2=CC=CC=C12 | 3.65 |
ASAP-0000859 | O=C(N[C@@H]1C[C@H](O)C2=CC=CC=C21)C1=CN=CC2=CC=CC=C12 | 4.5 |
ASAP-0000860 | O=C(NCC1=CC(=O)NC2=CC=CC=C12)C1=CN=CC2=CC=CC=C12 | 4.15 |
ASAP-0000861 | CN(CC1=CC=CC(C#N)=C1)C(=O)C1=CN=CC2=CC=CC=C12 | 4.18 |
ASAP-0000862 | O=C(NCCC1=CNC2=CN=CC=C12)C1=CN=CC2=CC=CC=C12 | 3.92 |
ASAP-0000863 | O=C(NCC1=NC2=CC=CC=C2N1)C1=CN=CC2=CC=CC=C12 | 4.52 |
ASAP-0000864 | CC1=CC=C(F)C(CN(C)C(=O)C2=CN=CC3=CC=CC=C23)=C1 | 4.21 |
ASAP-0008244 | C[C@H](C1=CC=C(F)C=C1)N(C)C(=O)C1=CN=CC2=CC=CC=C12 | 4.18 |
ASAP-0008245 | O=C1C(C2=CC=CC(Cl)=C2)=CN=CN1C1=CN=CC2=CC=CC=C12 | 4.76 |
ASAP-0008246 | O=C(C1=CN=CC2=CC=CC=C12)N1CCOC[C@H]1C1=CC=CC(Cl)=C1 | 4.2 |
ASAP-0008247 | CC1=CC([C@H]2CCCN2C(=O)C2=CN=CC3=CC=CC=C23)=CC=N1 | 4.16 |
ASAP-0008248 | CC1=CC=C(Cl)C([C@H]2CCCN2C(=O)C2=CN=CC3=CC=CC=C23)=C1 | 9 |
ASAP-0008249 | CN(C(=O)C1=CN=CC2=CC=CC=C12)[C@H]1CC2=CC=CC=C2[C@H]1O | 4.21 |
ASAP-0008250 | CC1=CC=C2NC=C(CCNC(=O)C3=CN=CC4=CC=CC=C34)C2=N1 | 4.25 |
ASAP-0008251 | CN(CCC1=CC=NC=C1)C(=O)C1=CN=CC2=CC=CC=C12 | 4.37 |
ASAP-0008252 | COC1=CC=C(Cl)C=C1[C@H]1CCCCN1C(=O)C1=CN=CC2=CC=CC=C12 | 4.31 |
ASAP-0008253 | CN(C(=O)C1=CN=CC2=CC=CC=C12)[C@H](C1=CC=CC(Cl)=C1)C1=CC=CC=N1 | 3.84 |
ASAP-0008255 | CC1=NC=C(C2=CC=CC(Cl)=C2)C(=O)N1C1=CN=CC2=CC=CC=C12 | 4.91 |
ASAP-0008256 | O=C(C1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=CC=N1 | 4.29 |
ASAP-0008257 | O=C(N[C@H]1CCCN(C(=O)C2=CN=CC3=CC=CC=C23)C1)C1=CC=C(Cl)C=C1 | 4.22 |
ASAP-0008261 | CCC1=CC=C2C(=C1)[C@H](NC(=O)C1=CN=CC3=CC=CC=C13)C(=O)N2C | 4.28 |
ASAP-0008264 | O=C(C1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=CC(Cl)=C1 | 4.37 |
ASAP-0008265 | CC1=CC=CC=C1[C@H]1[C@H](O)CCN1C(=O)C1=CN=CC2=CC=CC=C12 | 3.7 |
ASAP-0008266 | O=C(C1=CN=CC2=CC=CC=C12)N1CCCC[C@H]1C1=CC=C(Cl)C=C1 | 4.44 |
ASAP-0008267 | CN(CCC1=CC=CC=C1)C(=O)C1=CN=CC2=CC=CC=C12 | 4.25 |
ASAP-0008269 | CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C(=O)CC1=CC=CC=C1)C2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O | 4.7 |
ASAP-0008282 | CN(CC1=CN=C2C=CC=CN12)C(=O)C1=CN=CC2=CC=CC=C12 | 4.94 |
ASAP-0008283 | CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N2CCN(C)CC2)CCN1CC1=CC=CC(Cl)=C1 | 3.99 |
ASAP-0008284 | CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N2CCCC2)CCN1CC1=CC=CC(Cl)=C1 | 4.17 |
ASAP-0008285 | CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N2CCCCC2)CCN1CC1=CC=CC(Cl)=C1 | 4.86 |
ASAP-0008313 | CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O | 4.13 |
ASAP-0008314 | CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(Cl)=CC=C2C1=O | 5.69 |
ASAP-0008315 | CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N2CCOCC2)CCN1CC1=CC=CC(Cl)=C1 | 5.05 |
ASAP-0008316 | CNC(=O)CN1C[C@]2(C[C@H](COC)N(C3=CN=CC4=CC=CC=C34)C2=O)C2=CC(Cl)=CC=C2C1=O | 4.28 |
ASAP-0008329 | CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(F)=CC=C2C1=O | 4.52 |
ASAP-0008330 | CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC(F)=CC=C2C1=O | 5.42 |
ASAP-0008331 | CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N2CCNCC2)CCN1CC1=CC=CC(Cl)=C1 | 4.25 |
ASAP-0008332 | CN1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC=CC=C2C1=O | 4.5 |
ASAP-0008333 | C=C(CN(C(=O)[C@H]1CN(CC(=O)NC)CC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)O | 4.68 |
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