Molecule name stringlengths 12 12 | SMILES stringlengths 27 149 | pIC50 (MERS-CoV Mpro) float64 1 9 |
|---|---|---|
ASAP-0000436 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CC2=CC=CC=C2)C2=CC(Cl)=CC=C2C1=O | 4.28 |
ASAP-0000437 | CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CO)C2=CC(Cl)=CC=C2C1=O | 5.01 |
ASAP-0000438 | O=C1C[C@H](CC2=CC=CC=C2)CN1C1=CN=CC2=CC=CC=C12 | 4.38 |
ASAP-0000439 | CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CC2=CC=CC=C2)C2=CC(Cl)=CC=C2C1=O | 4.09 |
ASAP-0000440 | O=C1N[C@]2(CCOC3=CC=NC=C32)C(=O)N1C1=CN=CC2=CC=CC=C12 | 4.27 |
ASAP-0000441 | NS(=O)(=O)C1=CC=C2OCC[C@]3(NC(=O)N(C4=CN=CC5=CC=CC=C45)C3=O)C2=C1 | 4.28 |
ASAP-0000442 | C[C@H]1COC[C@@]2(C1)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O | 4.28 |
ASAP-0000443 | CC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N21 | 4.12 |
ASAP-0000444 | C=C(CN[C@]1(C(=O)NC2=CN=CC3=CC=CC=C23)CCOC2=CC=C(Cl)C=C21)C(=O)OC(C)(C)C | 5.05 |
ASAP-0000445 | CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)C12CN(S(=O)(=O)C1=CC=CC=C1)C2 | 4.55 |
ASAP-0000446 | CC1(C)CCN(S(C)(=O)=O)C[C@]12NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O | 4.22 |
ASAP-0000447 | C[C@H]1COC[C@]2(C1)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O | 4.85 |
ASAP-0000483 | NS(=O)(=O)OCC(=O)N1CCN(S(=O)(=O)C2=CSC=C2)[C@H](C(=O)NCC2=CC=CC=N2)C1 | 3.87 |
ASAP-0000484 | C=C(CN(C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC(Cl)=C1)C(=O)O | 4.54 |
ASAP-0000485 | O=C1[C@H](C2=CC=C(Cl)C(Cl)=C2)C[C@H](O)CN1C1=CN=CC2=CC=CC=C12 | 4.31 |
ASAP-0000492 | O=C(CCl)N[C@H](C1=CC=CC(Cl)=C1)C1=NC=CS1 | 4.25 |
ASAP-0000514 | CNS(=O)(=O)OCC(=O)N1CCN(CC2=CC=CC(Cl)=C2)[C@H](CC(C)C)C1 | 5.21 |
ASAP-0000515 | C=C(CN(C(=O)[C@H]1CCOC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)N1CCCCC1 | 4.25 |
ASAP-0000516 | C[C@H](NC(=O)COS(N)(=O)=O)C1=CC(Cl)=CC(C2=CC=C(S(N)(=O)=O)C=C2)=C1 | 4.26 |
ASAP-0000517 | CC(C)C[C@H]1CN(C(=O)COS(N)(=O)=O)CCN1CC1=CC=CC(Cl)=C1 | 5.08 |
ASAP-0000518 | CC(C)C[C@H]1CN(C(=O)COS(=O)(=O)N(C)C)CCN1CC1=CC=CC(Cl)=C1 | 4.02 |
ASAP-0000519 | C=C(CN(C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC(Cl)=C1)C(=O)NCC | 4.58 |
ASAP-0000520 | C=C(CN(C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC(Cl)=C1)C(N)=O | 4.39 |
ASAP-0000521 | C[C@H]1CC[C@]2(CN1S(C)(=O)=O)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O | 4.72 |
ASAP-0000522 | O=C1N[C@H](CC2=CC=CC=C2)C(=O)N1C1=CN=CC2=CC=CC=C12 | 4.87 |
ASAP-0000523 | CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CO)C2=CC(Cl)=CC=C2C1=O | 5.36 |
ASAP-0000524 | O=C1C[C@H](CC2=CC=CC=C2)C(=O)N1C1=CN=CC2=CC=CC=C12 | 3.85 |
ASAP-0000525 | O=C1N[C@H](CC2CC2)C(=O)N1C1=CN=CC2=CC=CC=C12 | 4.36 |
ASAP-0000526 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2CC2=CC=CC=C2)C2=CC(Cl)=CC=C2C1=O | 5.98 |
ASAP-0000527 | O=C1N[C@@H](CC2=CC=CC=C2)C(=O)N1C1=CN=CC2=CC=CC=C12 | 4.36 |
ASAP-0000529 | NC(=O)C1=CC=C2OCC[C@]3(NC(=O)N(C4=CN=CC5=CC=CC=C45)C3=O)C2=C1 | 4.34 |
ASAP-0000530 | C=C(CN(C(=O)[C@H]1CCOC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NC1=CC=C(Cl)C=C1 | 4.33 |
ASAP-0000531 | CC(=O)N1C[C@@]2(CC[C@H]1C)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O | 4.44 |
ASAP-0000533 | C[C@H]1CC[C@@]2(CN1S(C)(=O)=O)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O | 4.31 |
ASAP-0000534 | CN1N=CC2=CN=CC(NC(=O)[C@H]3CNS(=O)(=O)C4=CC=C(Cl)C=C43)=C21 | 4.2 |
ASAP-0000535 | CN1N=CC2=CN=CC(NC(=O)[C@H]3CNS(=O)(=O)C4=CC=C(Cl)C=C43)=C21 | 4.76 |
ASAP-0000536 | CN1C(CC2=CC=CC=C2)=NN(C2=CN=CC3=CC=CC=C23)C1=O | 4.43 |
ASAP-0000537 | CNS(=O)(=O)OCC(=O)N[C@H](C)C1=CC(Cl)=CC(C2=CC=C(S(N)(=O)=O)C=C2)=C1 | 4.19 |
ASAP-0000538 | C=C(CN(C(=O)[C@H]1CCOC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)NCC1=CC=CC=C1 | 5.23 |
ASAP-0000539 | CC(=O)N1C[C@]2(CC[C@H]1C)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O | 4.34 |
ASAP-0000542 | CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)CC23CC3)C2=CC(Cl)=CC=C2C1=O | 4.74 |
ASAP-0000543 | O=C1C[C@H](CC2CC2)CN1C1=CN=CC2=CC=CC=C12 | 3.58 |
ASAP-0000544 | C=C(CN(C(=O)[C@H]1CCOC2=CC=C(Cl)C=C21)C1=CN=CC2=CC=CC=C12)C(=O)N(C)C1=CC=CC=C1 | 3.94 |
ASAP-0000572 | CN1C=NC(CN2C(=O)N/C(=N\C3=CC4=CN(C)N=C4C=C3Cl)N(CC3=CC(F)=C(F)C=C3F)C2=O)=N1 | 6.46 |
ASAP-0000573 | CCCCNC(=O)C1=CN=C([C@H](NC(=O)CCl)C2=CC=CC(Cl)=C2)S1 | 4.32 |
ASAP-0000574 | CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)[C@H]1CC1=CC=CC=C1 | 4.46 |
ASAP-0000575 | O=C1C[C@H](CC2=CC=CC=C2Cl)CN1C1=CN=CC2=CC=CC=C12 | 4.32 |
ASAP-0000576 | COC1=CC=CC(CNC(=O)CN2C[C@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC=CC=C3C2=O)=C1 | 4.3 |
ASAP-0000577 | O=C1N[C@]2(C[C@@H](C3=C(F)C=CC=C3F)C2)C(=O)N1C1=CN=CC2=CC=CC=C12 | 5.4 |
ASAP-0000578 | O=C1N[C@@]2(CC[C@H](C3=CC=CC=C3)OC2)C(=O)N1C1=CN=CC2=CC=CC=C12 | 4.34 |
ASAP-0000579 | O=C1N[C@]2(CC[C@H](C3=CC=CC=C3)OC2)C(=O)N1C1=CN=CC2=CC=CC=C12 | 4.67 |
ASAP-0000580 | COC1=CC=CC(CNC(=O)CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC=CC=C3C2=O)=C1 | 5.87 |
ASAP-0000581 | O=C1C[C@H](CC2=CC=CC=C2)NN1C1=CN=CC2=CC=CC=C12 | 4.31 |
ASAP-0000637 | O=C(NCC1=CC=CC=N1)[C@H]1CN(C(=O)COS(=O)(=O)NC2=CC=CC=C2)CCN1S(=O)(=O)C1=CSC=C1 | 4.18 |
ASAP-0000640 | CC1=CN=CC(CC(=O)NC2=CN=CC3=CC=CC=C23)=C1 | 3.8 |
ASAP-0000641 | O=C(C[C@H]1CCCC(F)(F)C1)NC1=CN=CC2=CC=CC=C12 | 4.74 |
ASAP-0000642 | CC1=CC=C(CC(=O)NC2=CN=CC3=CC=CC=C23)C(F)=C1F | 5.06 |
ASAP-0000643 | O=C(CC1=C(Cl)C(Cl)=CC=C1)NC1=CN=CC2=CC=CC=C12 | 5.03 |
ASAP-0000644 | COC1=CC=C(C)C=C1CC(=O)NC1=CN=CC2=CC=CC=C12 | 4.38 |
ASAP-0000645 | CC1=CC=CC(CC(=O)NC2=CN=CC3=CC=CC=C23)=C1Cl | 4.38 |
ASAP-0000646 | CC1=CC(F)=CC(CC(=O)NC2=CN=CC3=CC=CC=C23)=C1 | 5.33 |
ASAP-0000647 | O=C1C[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2=CC=CC=C2N1 | 3.78 |
ASAP-0000648 | O=C(CC1=C(F)C=C(F)C(F)=C1)NC1=CN=CC2=CC=CC=C12 | 5.35 |
ASAP-0000649 | O=C(CC1=C(F)C(F)=CC(F)=C1F)NC1=CN=CC2=CC=CC=C12 | 5.01 |
ASAP-0000650 | CC1=CC=C(F)C(CC(=O)NC2=CN=CC3=CC=CC=C23)=C1 | 5.36 |
ASAP-0000651 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NCC1=CC=NN1C)C(=O)C1=CC=CC=C12 | 5.02 |
ASAP-0000652 | C[C@H]1CN(C2=CN=CC3=CC=CC=C23)C(=O)[C@@]12CN(CC(=O)NCC1=NN(C)C=C1)C(=O)C1=CC=CC=C12 | 5.12 |
ASAP-0000653 | O=C(CC1=CC(F)=CN=C1)NC1=CN=CC2=CC=CC=C12 | 4.18 |
ASAP-0000654 | COC1=CC=CC(CNC(=O)CN2C[C@@]3(C(=O)N(C4=CN=CC5=CC=CC=C45)C[C@@H]3C)C3=CC(Cl)=CC=C3C2=O)=C1 | 6.6 |
ASAP-0000655 | CC1=CC=C(F)C=C1C(F)(F)C(=O)NC1=CN=CC2=CC=CC=C12 | 3.84 |
ASAP-0000656 | O=C(NC1=CN=CC2=CC=CC=C12)C(F)(F)C1=CC=C(F)C(F)=C1 | 3.88 |
ASAP-0000657 | CC(F)(F)[C@H](C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC=C1 | 3.95 |
ASAP-0000658 | O=C(NC1=CN=CC2=CC=CC=C12)C(F)(F)C1=CC(F)=CC(F)=C1 | 4.16 |
ASAP-0000710 | O=C(CC1=CC(F)=CC=C1F)NC1=CN=CC2=CC=CC=C12 | 4.58 |
ASAP-0000711 | O=C(CC1=C(F)C(F)=CC=C1)NC1=CN=CC2=CC=CC=C12 | 4.95 |
ASAP-0000712 | O=C(CC1=CC=CC=C1F)NC1=CN=CC2=CC=CC=C12 | 1.3 |
ASAP-0000713 | CC[C@H](C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC=C1 | 3.95 |
ASAP-0000714 | CC1=CC(F)=CC=C1C(F)(F)C(=O)NC1=CN=CC2=CC=CC=C12 | 2.43 |
ASAP-0000715 | C[C@H]1COC2=CC=CC=C2[C@H]1C(=O)NC1=CN=CC2=CC=CC=C12 | 4.77 |
ASAP-0000716 | CC1=CC=C(F)C=C1CC(=O)NC1=CN=CC2=CC=CC=C12 | 4.44 |
ASAP-0000717 | O=C(CC1=CC(F)=CC=C1Cl)NC1=CN=CC2=CC=CC=C12 | 4.54 |
ASAP-0000718 | CC1=CC2=C(C=C1C)[C@H](C(=O)NC1=CN=CC3=CC=CC=C13)CO2 | 5.29 |
ASAP-0000719 | O=C(NC1=CN=CC2=CC=CC=C12)[C@H](CC(F)(F)F)C1=CC(F)=CC=C1 | 4.1 |
ASAP-0000720 | C[C@H](C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC=CC(Cl)=C1 | 4.62 |
ASAP-0000721 | CC1=CC=CC(CC(=O)NC2=CN=CC3=CC=CC=C23)=C1F | 4.27 |
ASAP-0000722 | O=C(CC1=C(F)C(F)=CC=C1F)NC1=CN=CC2=CC=CC=C12 | 1 |
ASAP-0000723 | O=C(CC1=CC=C(F)C(F)=C1F)NC1=CN=CC2=CC=CC=C12 | 5.34 |
ASAP-0000724 | O=C(CC1=C(F)C=CC=C1F)NC1=CN=CC2=CC=CC=C12 | 4.35 |
ASAP-0000725 | CC[C@H](C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC(F)=C(F)C(F)=C1 | 4.53 |
ASAP-0000726 | CC1=CC=C([C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C2CC2)C=C1 | 4.31 |
ASAP-0000727 | O=C(CC1=CC(F)=CC(F)=C1F)NC1=CN=CC2=CC=CC=C12 | 5.63 |
ASAP-0000728 | O=C(NC1=CN=CC2=CC=CC=C12)[C@H]1COC2=CC=C(F)C=C21 | 4.6 |
ASAP-0000729 | O=C(CC1=CC=C(F)C=C1F)NC1=CN=CC2=CC=CC=C12 | 5 |
ASAP-0000730 | O=C(CC1=CC(Cl)=CC=C1F)NC1=CN=CC2=CC=CC=C12 | 4.81 |
ASAP-0000731 | O=C(CC1=CC(F)=CC(F)=C1)NC1=CN=CC2=CC=CC=C12 | 4.88 |
ASAP-0000732 | O=C1N[C@]2(CCOC3=CC=CC=C32)C(=O)N1C1=CN=CC2=CC=CC=C12 | 4.63 |
ASAP-0000734 | CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC=C(F)C=C2C1=O | 5.35 |
ASAP-0000735 | O=C1N[C@]2(CCOC3=CC=C(CO)C=C32)C(=O)N1C1=CN=CC2=CC=CC=C12 | 4.52 |
ASAP-0000737 | CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CC2CC2)C2=CC(Cl)=CC=C2C1=O | 4.15 |
ASAP-0000771 | CCCCNC(=O)C1=CN=C([C@H](NC(=O)CCl)C2=CC=CC=C2)S1 | 4.73 |
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