Table 5.
List of SMILES and predicted pKi of the FDA-approved drugs.
| Calc. σ2 pKi | |
|---|---|
| FC1=CC=C(C=C1)C(N1CCN(C/C=C/C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1 | 9.1441 |
| CCC1=NN(CCCN2CCN(CC2)C2=CC(Cl)=CC=C2)C(=O)N1CCOC1=CC=CC=C1 | 8.6407 |
| FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1 | 8.6198 |
| CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1 | 8.6104 |
| OC(CCN1CCCCC1)(C1CCCCC1)C1=CC=CC=C1 | 8.5665 |
| FC1=CC=C(C=C1)C(CCCN1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C1=CC=C(F)C=C1 | 8.5215 |
| OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1 | 8.5152 |
| COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C | 8.4124 |
| ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2 | 8.322 |
| OC(CCN1CCCC1)(C1CCCCC1)C1=CC=CC=C1 | 8.2572 |
| CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C | 8.2484 |
| C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1 | 8.1848 |
| CN(C/C=C/C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 | 8.0982 |
| OC(CCCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1 | 8.0673 |
| CC(C)C1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O | 8.0495 |
| O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1 | 8.0233 |
| CN(CC=CC1=CC=CC=C1)CC1=CC=CC2=CC=CC=C12 | 7.9437 |
| CCN(CCCC1=CC=CC=C1)CCCC1=CC=CC=C1 | 7.9234 |
| FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12 | 7.9139 |
| CC(C)N(CCC(C(N)=O)(C1=CC=CC=C1)C1=CC=CC=N1)C(C)C | 7.8974 |
| C(C=CC1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 | 7.8956 |
| OC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1 | 7.845 |
| CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12 | 7.8042 |
| CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 | 7.7999 |
| CC/C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 | 7.7675 |
| CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C1=CC=CC=C1 | 7.7595 |
| CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1 | 7.737 |
| COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1 | 7.7352 |
| CC(C)(C(O)=O)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 | 7.7321 |
| OC(CCN1CCCCC1)(C1CC2CC1C=C2)C1=CC=CC=C1 | 7.7316 |
| NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1 C(O)=O | 7.7236 |
| CC(C)(C)C1=CC=C(C=C1)C(O)CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1 | 7.7088 |
| CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1 | 7.6641 |
| COC1=C(C=C(C=C1)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O)C12CC3CC(CC(C3)C1)C2 | 7.6161 |
| OC(=O)C(CC(=O)N1CC2CCCCC2C1)CC1=CC=CC=C1 | 7.6118 |
| FC1=CC=C(C=C1)[C@@H]1CCNC[C@H]1COC1=CC2=C(OCO2)C=C1 | 7.573 |
| OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1 | 7.5648 |
| CCCCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1 | 7.5128 |
| CN(C(=S)OC1=CC2=CC=CC=C2C=C1)C1=CC=CC(C)=C1 | 7.4966 |
| CC(C)CC(N(C)C)C1(CCC1)C1=CC=C(Cl)C=C1 | 7.4951 |
| CC1(C)CCC(C)(C)C2=C1C=CC(NC(=O)C1=CC=C(C=C1)C(O)=O)=C2 | 7.4322 |
| C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 | 7.4322 |
| NC1=C2CCCCC2=NC2=CC=CC=C12 | 7.4304 |
| CC(C)(C)C1=CC=C(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1 | 7.422 |
| CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 | 7.4197 |
| CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 | 7.4185 |
| CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=C1C=C(Cl)C=C2 | 7.3641 |
| CN1CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21 | 7.3411 |
| COC1=C(OC)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1 | 7.3381 |
| CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1 | 7.3083 |
| CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)N1CCC[C@@H](O)C2=C1C=CC(Cl)=C2 | 7.3058 |
| CN(C)CCOC1=CC=C(C=C1)C(=C(/CCCl)C1=CC=CC=C1)/C1=CC=CC=C1 | 7.2901 |
| CCN(CC)CCOC1=CC=C(C=C1)C(=C(Cl)C1=CC=CC=C1)C1=CC=CC=C1 | 7.2583 |
| CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1 | 7.2133 |
| NC(=O)C([C@@H]1CCN(CCC2=CC3=C(OCC3)C=C2)C1)(C1=CC=CC=C1)C1=CC=CC=C1 | 7.2095 |
| [O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O | 7.1872 |
| C[C@@H](CC1=CC=CC=C1)N(C)CC1=CC=CC=C1 | 7.1849 |
| CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=CC=N1 | 7.1638 |
| CN1N(C(=O)C=C1C)C1=CC=CC=C1 | 7.1634 |
| CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1 | 7.1368 |
| CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 | 7.1047 |
| [O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)C=NN1CC(=O)NC1=O | 7.1001 |
| CCC1=C(CC)C=C2CC(CC2=C1)NC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 | 7.0973 |
| COC1=CC=C(CCN2CCC(CC2)NC2=NC3=CC=CC=C3N2CC2=CC=C(F)C=C2)C=C1 | 7.0965 |
| CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1C | 7.0904 |
| CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 | 7.0898 |
| ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 | 7.086 |
| COC1=CC=C(C=C1)N1N=C(C(N)=O)C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1CCCCC1=O | 7.0795 |
| FC1=CC=C(C=C1)N1C=C(C2CCN(CCN3CCNC3=O)CC2)C2=C1C=CC(Cl)=C2 | 7.0782 |
| CN1CCC(CC1)=C1C2=CC=CC=C2C=CC2=CC=CC=C12 | 7.0691 |
| COC(=O)[C@@H]([C@H]1CCCCN1)C1=CC=CC=C1 | 7.0488 |
| C(N(CC1=CC=CC=C1)C1=CC=CC=C1)C1=NCCN1 | 7.0166 |
| CNC1(C)C2CCC(C2)C1(C)C | 7.0002 |
| CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1 | 6.9943 |
| CC(CNC1CCCCC1)OC(=O)C1=CC=CC=C1 | 6.9751 |
| O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1 | 6.96 |
| C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1 | 6.9306 |
| CCC(=C(CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 | 6.9195 |
| C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O | 6.9117 |
| C[C@H](NCCC1=CC=C(O)C=C1)[C@H](O)C1=CC=C(O)C=C1 | 6.9076 |
| C[C@](N)(CC1=CC(O)=C(O)C=C1)C(O)=O | 6.8954 |
| CC1=CC(=O)N(O)C(=C1)C1CCCCC1 | 6.8813 |
| CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1 | 6.8762 |
| COC(=O)C(C1CCCCN1)C1=CC=CC=C1 | 6.8738 |
| CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1 | 6.8607 |
| ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 | 6.8594 |
| C[C@@H](NCCCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC2=CC=CC=C12 | 6.8412 |
| NNCCC1=CC=CC=C1 | 6.8077 |
| CC(N)C12CC3CC(CC(C3)C1)C2 | 6.7976 |
| CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12 | 6.7952 |
| ClC1=CC2=C(OC3=CC=CC=C3N=C2N2CCNCC2)C=C1 | 6.7952 |
| CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1 | 6.7806 |
| CC1=CC=C(C=C1)N(CC1=NCCN1)C1=CC(O)=CC=C1 | 6.7556 |
| COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1 | 6.7523 |
| CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 | 6.7503 |
| OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=C(S1)C=C(O)C=C2 | 6.7472 |
| CCC1(C)OC(=O)N(C)C1=O | 6.7467 |
| CN1CCC(CC1)=C1C2=CC=CC=C2CCC2=C1N=CC=C2 | 6.7408 |
| CC=C(C(=CC)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 | 6.738 |
| C(C1=NCCN1)C1=CC=CC2=CC=CC=C12 | 6.7366 |
| COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O | 6.7337 |
| ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1 | 6.7229 |
| CCC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2 | 6.7189 |
| ClC1=CC2=C(C=C1)N(CC1CC1)C(=O)CN=C2C1=CC=CC=C1 | 6.7128 |
| CCOC(=O)C1(CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C1=CC=CC=C1 | 6.7032 |
| CCCCN1CCCC[C@H]1 C(=O)NC1=C(C)C=CC=C1C | 6.6889 |
| CN(C)CCCN1C2=CC=CC=C2CCC2=CC=CC=C12 | 6.6606 |
| CC1=CC2=C(C=C1C(=C)C1=CC=C(C=C1)C(O)=O)C(C)(C)CCC2(C)C | 6.6603 |
| O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)C1=NC=CC=N1 | 6.6561 |
| ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1 | 6.6391 |
| OC(=O)C1=CC=C(C=C1)N1N=C(N=C1C1=CC=CC=C1O)C1=CC=CC=C1O | 6.6384 |
| CCCCOC1=CC=C(C=C1)C(=O)CCN1CCCCC1 | 6.6313 |
| CCCN1CCCC[C@H]1 C(=O)NC1=C(C)C=CC=C1C | 6.6184 |
| CC(CCC1=CC=C(O)C=C1)NCCC1=CC(O)=C(O)C=C1 | 6.6156 |
| CCC1(C(=O)NC(=O)N(C)C1=O)C1=CC=CC=C1 | 6.6102 |
| CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 | 6.6073 |
| CCC1(NC(=O)N(C)C1=O)C1=CC=CC=C1 | 6.6012 |
| CC1=CC(=NN=C1NCCN1CCOCC1)C1=CC=CC=C1 | 6.5948 |
| CN(C)CCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12 | 6.5864 |
| CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2 | 6.5832 |
| OC(=O)C1=CC=C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CC=CC=C2)C=C1 | 6.5741 |
| CN1CCCCC1C(=O)NC1=C(C)C=CC=C1C | 6.5716 |
| CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=N1 | 6.5683 |
| CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1 | 6.5662 |
| NC[C@H]1CC[C@@H](CC1)C(O)=O | 6.556 |
| CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=CC=CC=N1 | 6.548 |
| OC(=O)C1=CC(=CC=C1O)/N=N/C1=CC=C(O)C(=C1)C(O)=O | 6.5425 |
| CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O | 6.5409 |
| CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1 | 6.5328 |
| [H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12 | 6.5251 |
| COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1 | 6.5119 |
| CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1 | 6.5098 |
| CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O | 6.5086 |
| CCCCN1CCCCC1C(=O)NC1=C(C)C=CC=C1C | 6.4996 |
| CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1 | 6.496 |
| OC(=O)C1=CC=CC=C1OC(=O)C1=CC=CC=C1O | 6.4944 |
| C#CCN[C@@H]1CCC2=CC=CC=C12 | 6.4937 |
| CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1 | 6.491 |
| CCN1CC(CCN2CCOCC2)C(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1 | 6.4576 |
| CC1=NN(C(=O)/C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)C1=CC=C(C)C(C)=C1 | 6.457 |
| CC1=CC=C(C=C1)C(=C/CN1CCCC1)/C1=CC=CC=N1 | 6.4355 |
| CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1 | 6.4344 |
| CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2 | 6.4249 |
| CN(CC#C)CC1=CC=CC=C1 | 6.4243 |
| CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1 | 6.4243 |
| CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1 | 6.424 |
| FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1 | 6.4101 |
| NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12 | 6.4094 |
| CN1CCN(CC1)C1=NC2=CC(Cl)=CC=C2NC2=CC=CC=C12 | 6.3913 |
| OC1=CC=C(OCC2=CC=CC=C2)C=C1 | 6.3895 |
| CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(C)=C/CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O | 6.3882 |
| CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC | 6.3872 |
| BrCCC(=O)N1CCN(CC1)C(=O)CCBr | 6.3859 |
| CC(C)NCC(O)COC1=CC=CC2=CC=CC=C12 | 6.3853 |
| CC(N)COC1=C(C)C=CC=C1C | 6.3676 |
| CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1 | 6.3626 |
| CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1 | 6.3602 |
| CC(CC1=CC=CC=C1)N(C)CC#C | 6.3534 |
| CC(C)(C)NCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 | 6.3499 |
| CC(C)(N)CC1=CC=CC=C1 | 6.348 |
| CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=CC=CC=N1 | 6.3475 |
| CC(N)CC1=CC=CC=C1 | 6.3469 |
| O=C(OCC1=CC=CC=C1)C1=CC=CC=C1 | 6.3448 |
| CN1CCCC1C1=CN=CC=C1 | 6.3363 |
| CN[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(N)=O | 6.3275 |
| COC1=C(OC)C=C2C3CC(=O)C(CC(C)C)CN3CCC2=C1 | 6.3214 |
| CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C | 6.3202 |
| COC1=CC=CC=C1OCCNCC(O)COC1=CC=CC2=C1C1=CC=CC=C1N2 | 6.3105 |
| CN(C)CCC1=CNC2=CC=C(C[C@H]3COC(=O)N3)C=C12 | 6.3046 |
| NC12CC3CC(CC(C3)C1)C2 | 6.2988 |
| CC[C@@H](N1CCCC1=O)C(N)=O | 6.2978 |
| CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O | 6.2947 |
| COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1 | 6.2856 |
| CC(C)NCC(O)COC1=CC=C(CCOCC2CC2)C=C1 | 6.2783 |
| COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 | 6.2783 |
| CNCCCC1C2=CC=CC=C2C=CC2=CC=CC=C12 | 6.275 |
| CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1 | 6.2707 |
| CN1N=C(C(=O)NC2CC3CCCC(C2)N3C)C2=CC=CC=C12 | 6.2701 |
| CNCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 | 6.2659 |
| CC1C(OCCN1C)C1=CC=CC=C1 | 6.2651 |
| NCCC1=CC(O)=C(O)C=C1 | 6.2639 |
| CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O | 6.251 |
| CC1NCCOC1C1=CC=CC=C1 | 6.249 |
| CC[C@H](C)[C@H](N)C(O)=O | 6.2448 |
| CCC1(CCC(=O)NC1=O)C1=CC=CC=C1 | 6.225 |
| CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C | 6.2209 |
| CN(C)CCC(C1=CC=C(Br)C=C1)C1=CC=CC=N1 | 6.2091 |
| CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1 | 6.2082 |
| CCNC1C2CCC(C2)C1C1=CC=CC=C1 | 6.2068 |
| CCOC(=O)N1C=CN(C)C1=S | 6.1954 |
| CNC(C)(C)CC1=CC=CC=C1 | 6.1803 |
| CCC1(CC)C(=O)NC(=O)N(C)C1=O | 6.1802 |
| CNCCCN1C2=CC=CC=C2CCC2=CC=CC=C12 | 6.1763 |
| CCN(C(=O)C=CC)C1=CC=CC=C1C | 6.1721 |
| CC1=C(C=NO1)C(=O)NC1=CC=C(C=C1)C(F)(F)F | 6.1691 |
| CCN(CC)CCNC(=O)C1=CC(Cl)=C(N)C=C1OC | 6.1583 |
| CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1 | 6.1484 |
| CC1=C(C)C(NC2=CC=CC=C2C(O)=O)=CC=C1 | 6.1474 |
| [H]C(Cl)=CC(O)(CC)C#C | 6.1414 |
| CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1 C(O)=O | 6.1296 |
| CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 | 6.1275 |
| CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1 | 6.1062 |
| CCC1(CC)C(=O)NCC(C)C1=O | 6.0791 |
| C[C@H](N)[C@H](O)C1=CC(O)=C(O)C=C1 | 6.074 |
| CCN(CC)CCOC(=O)C1=C(Cl)C=C(N)C=C1 | 6.0661 |
| CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1 | 6.0655 |
| CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1 | 6.0602 |
| COC1=CC(=CC(OC)=C1OC)C(=O)NCC1=CC=C(OCCN(C)C)C=C1 | 6.0573 |
| C(C1=NCCN1)C1=CC=CC=C1 | 6.0359 |
| COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1COC2=CC=CC=C2O1 | 6.0338 |
| COC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1 | 6.0332 |
| CC1=CC(=CC(C)=C1CC1=NCCN1)C(C)(C)C | 6.0224 |
| CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1 | 6.008 |
| ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1 | 6.0071 |
| CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1 | 5.9943 |
| CN/C(NCC1=CC=CC=C1)=N/C | 5.9826 |
| COC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1 | 5.9764 |
| ClC1=CC2=C(OC(=O)N2)C=C1 | 5.9722 |
| OC(=O)C1=C(O)C=CC(=C1)C1=C(F)C=C(F)C=C1 | 5.9689 |
| COC1=C(C/C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C | 5.9683 |
| NC(=O)N1C2=CC=CC=C2CC(=O)C2=CC=CC=C12 | 5.9628 |
| CC12CC3CC(C)(C1)CC(N)(C3)C2 | 5.9506 |
| CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1 | 5.9395 |
| CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC | 5.9382 |
| CN(C)CCC1=CNC2=C1C=C(CN1C=NC=N1)C=C2 | 5.9287 |
| COC1=CC(NC(C)CCCN)=C2N=CC=CC2=C1 | 5.9265 |
| CNC(C)CC1CCCCC1 | 5.9229 |
| COC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O | 5.9048 |
| CC(C(O)=O)C1=CC(OC2=CC=CC=C2)=CC=C1 | 5.9022 |
| C[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CCCCN | 5.8946 |
| CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2 | 5.8943 |
| N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O | 5.892 |
| COC1=C2OC(=O)C=CC2=CC2=C1OC=C2 | 5.8901 |
| CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1 | 5.8799 |
| OC1=C(Cl)C=C(Cl)C2=C1N=CC=C2 | 5.8705 |
| N[C@H]([C@@H](O)C1=CC(O)=C(O)C=C1)C(O)=O | 5.862 |
| [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1 | 5.8484 |
| CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1 | 5.838 |
| OC1=C([C@H]2CC[C@@H](CC2)C2=CC=C(Cl)C=C2)C(=O)C2=CC=CC=C2C1=O | 5.822 |
| ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2Cl)C=C1 | 5.8184 |
| CN1C(=O)CC(C1=O)C1=CC=CC=C1 | 5.8124 |
| OC(=O)C1=CC=CC=C1O | 5.8083 |
| NC(=N)N1CCC2=CC=CC=C2C1 | 5.7825 |
| [O-][N+](=O)C1=CC=C(O1)/C=N/N1CC(=O)NC1=O | 5.7824 |
| CC(C)(C)NCC(O)COC1=CC=CC2=C1CCC(=O)N2 | 5.7793 |
| ClC1=CC(Cl)=C(CO/N=C(/CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 | 5.7711 |
| CC1=NC2=C(CCN(C(=O)C3=CC=C(NC(=O)C4=CC=CC=C4C4=CC=CC=C4)C=C3)C3=CC=CC=C23)N1 | 5.7639 |
| CC(C)[C@H](N)C(O)=O | 5.7636 |
| CC1CC(CC(C)(C)C1)OC(=O)C(O)C1=CC=CC=C1 | 5.76 |
| CCN(CC)CCOC(=O)C1=CC=C(N)C=C1 | 5.756 |
| CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC | 5.7534 |
| FC1=CC=C(C=C1)C(N1CCN(CC1)C1=NC(NCC=C)=NC(NCC=C)=N1)C1=CC=C(F)C=C1 | 5.7486 |
| CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1 | 5.7352 |
| OC1=CC=CC=C1 | 5.7276 |
| CCC(=O)NCC[C@@H]1CCC2=C1C1=C(OCC1)C=C2 | 5.7259 |
| CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O | 5.7251 |
| CN1C=CNC1=S | 5.7185 |
| OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 | 5.7127 |
| N[C@@H](CC1=CC=CC=C1)C(O)=O | 5.6852 |
| C[C@@H](O)[C@H](N)C(O)=O | 5.6773 |
| OC1=C(CC2=C(O)C3=C(OC2=O)C=CC=C3)C(=O)OC2=C1C=CC=C2 | 5.6753 |
| N[C@@H](CC1=CC=C(O)C=C1)C(O)=O | 5.6666 |
| O=C(C1CCCCC1)N1CC2N(CCC3=CC=CC=C23)C(=O)C1 | 5.6603 |
| CCOC(=O)C1=CC=C(N)C=C1 | 5.655 |
| CN[C@@H](C)[C@@H](O)C1=CC=CC=C1 | 5.6468 |
| CCCCC1(CC)C(=O)NC(=O)NC1=O | 5.6428 |
| CC1=CC(OCC2CNC(=O)O2)=CC(C)=C1 | 5.641 |
| C[C@@H](N)[C@@H](O)C1=CC=CC=C1 | 5.6385 |
| NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1 | 5.6326 |
| CN[C@@H](C)[C@H](O)C1=CC=CC=C1 | 5.6255 |
| COC1=CC(C(O)C(C)N)=C(OC)C=C1 | 5.6252 |
| CC(C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 | 5.6186 |
| CCN(CC)CCCC(C)NC1=C2C=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2 | 5.6149 |
| C[C@H](N)[C@H](O)C1=CC(O)=CC=C1 | 5.6108 |
| OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2 | 5.6067 |
| NC1=NC(N)=C(C=C1)/N=N/C1=CC=CC=C1 | 5.6043 |
| CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1 | 5.5982 |
| N[C@@H](CC1=CC(O)=C(O)C=C1)C(O)=O | 5.5951 |
| NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1 | 5.5938 |
| CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 | 5.5904 |
| CCOC1=C(C=CC(CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=C1)C(O)=O | 5.5881 |
| NC1=CC2=NC3=C(C=CC(N)=C3)C=C2C=C1 | 5.5872 |
| CC(C)C1=C(OCC2=NCCN2)C=C(C)C=C1 | 5.5839 |
| OC(=O)P(O)(O)=O | 5.581 |
| CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1 | 5.578 |
| CN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1 | 5.5742 |
| NCCC1=CC=NN1 | 5.5635 |
| CC1=CNN=C1 | 5.5628 |
| [O-][N+](=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1C(=O)CCCC1=O | 5.5615 |
| CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1 | 5.5568 |
| NC1=CC(C(O)=O)=C(O)C=C1 | 5.5191 |
| NC(=O)C1=CC=CC=C1O | 5.5173 |
| CNC[C@H](O)C1=CC(O)=C(O)C=C1 | 5.5172 |
| CCC1(CCC(C)C)C(=O)NC(=O)NC1=O | 5.5159 |
| CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O | 5.5105 |
| CC(N)C(=O)NC1=C(C)C=CC=C1C | 5.5082 |
| CNCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21 | 5.5018 |
| O=C1C(C(=O)C2=CC=CC=C12)C1=CC=CC=C1 | 5.4923 |
| C[C@H](C1=CNC=N1)C1=C(C)C(C)=CC=C1 | 5.4682 |
| NC1=CC(Cl)=C(NC2=NCCN2)C(Cl)=C1 | 5.4667 |
| CC1=CC(=O)C2=CC=CC=C2C1=O | 5.4471 |
| NC1=CC(O)=C(C=C1)C(O)=O | 5.4335 |
| CN1CCN(CC(=O)N2C3=CC=CC=C3C(=O)NC3=C2N=CC=C3)CC1 | 5.4294 |
| CCN1C(=O)NC(C1=O)C1=CC=CC=C1 | 5.4294 |
| CN1C(=O)OC(C)(C)C1=O | 5.4232 |
| COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N(C)CCCNC(=O)C1CCCO1 | 5.4112 |
| CCOC(=O)C1=CN=CN1[C@H](C)C1=CC=CC=C1 | 5.4103 |
| CC1=CC(OCC(O)CNC(C)(C)C)=C(Cl)C=C1 | 5.4088 |
| CC(C)C1=CC=CC(C(C)C)=C1O | 5.3957 |
| OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1 | 5.3933 |
| NCCC[C@H](N)C(O)=O | 5.3882 |
| N[C@@H](CC1=CNC2=C1C=C(O)C=C2)C(O)=O | 5.3762 |
| NCCCC[C@H](N)C(O)=O | 5.3748 |
| ClC1=CC=CC(Cl)=C1NC1=NCCN1 | 5.3673 |
| CCN(CC)C(=O)N1CCN(C)CC1 | 5.3635 |
| CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1 | 5.3352 |
| CN1C=NC2=C1C(=O)N(C)C(=O)N2C | 5.3313 |
| O[Bi]1OC(=O)C2=CC=CC=C2O1 | 5.3308 |
| CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O | 5.3306 |
| C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1 | 5.3094 |
| CC(C)(C)NCC(O)C1=CC(O)=CC(O)=C1 | 5.3086 |
| O[C@@H]1CNC(C1)C(O)=O | 5.3025 |
| CC1=C2NC(=O)C3=C(N=CC=C3)N(C3CC3)C2=NC=C1 | 5.2855 |
| CC(C)NCC(O)C1=CC(O)=C(O)C=C1 | 5.283 |
| CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 | 5.2768 |
| CNCCC1=CC=CC=N1 | 5.273 |
| CN1C=CC(=O)C(O)=C1C | 5.2728 |
| OC(=O)[C@@H]1CCCN1 | 5.264 |
| BrC1=C(NC2=NCCN2)C=CC2=NC=CN=C12 | 5.2565 |
| CN1C=NC2=C1C(=O)NC(=O)N2C | 5.2435 |
| CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C)C=C1 | 5.2346 |
| N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(O)=O | 5.2212 |
| OC(=O)C1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 | 5.2194 |
| CCC1(C)CC(=O)NC1=O | 5.2159 |
| N[C@@H]1CONC1=O | 5.2032 |
| CC(O)C(O)C1CNC2=C(N1)C(=O)N=C(N)N2 | 5.1999 |
| CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1 | 5.1996 |
| CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1 | 5.1989 |
| NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1 | 5.1966 |
| CNC[C@H](O)C1=CC(O)=CC=C1 | 5.1892 |
| CC1=CC(=C(O)C(C)=C1CC1=NCCN1)C(C)(C)C | 5.1871 |
| CC(C)CC1=CC=C(C=C1)C(C)C(O)=O | 5.1703 |
| CC(=O)OC1=CC=CC=C1C(O)=O | 5.1669 |
| CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1 | 5.1655 |
| [H][C@]12CC3=C(C(O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23 | 5.1542 |
| COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1CCCO1 | 5.1478 |
| COC1=CC(C(O)CNC(=O)CN)=C(OC)C=C1 | 5.1441 |
| FC1=CNC(=O)NC1=O | 5.1318 |
| CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1 | 5.1113 |
| CCN(CC)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1 | 5.1096 |
| NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O | 5.1068 |
| CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(C)C=C1 | 5.1055 |
| OC(C1CCCCN1)C1=CC(=NC2=C1C=CC=C2C(F)(F)F)C(F)(F)F | 5.0966 |
| CCN(CC)C(=O)C1CN2CCC3=CC(OC)=C(OC)C=C3C2CC1OC(C)=O | 5.0825 |
| CCN(CC)CC1=C(O)C=CC(NC2=C3C=CC(Cl)=CC3=NC=C2)=C1 | 5.0701 |
| [O-][N+](=O)C1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1 | 5.0685 |
| CC(C)NCC(O)COC1=CC=CC=C1CC=C | 5.0593 |
| C[C@H](N)C(O)=O | 5.057 |
| CC(C)NCC(O)C1=CC(O)=CC(O)=C1 | 5.0536 |
| CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 | 5.0478 |
| CCN(CC)CC(=O)NC1=C(C)C=CC=C1C | 5.0421 |
| CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=N(=O)C1 | 5.0419 |
| ClCCNP1(=O)OCCCN1CCCl | 5.0259 |
| CCC(C)C1(CC)C(=O)NC(=O)NC1=O | 5.0059 |
| CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 | 5.0044 |
| CC1=CC2=CC3=C(OC(=O)C=C3C)C(C)=C2O1 | 4.9947 |
| NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O | 4.9875 |
| CN(C)N=NC1=C(N=CN1)C(N)=O | 4.9857 |
| CC(C)NCC(O)COC1=CC=CC=C1OCC=C | 4.9808 |
| CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C | 4.9796 |
| COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CCN(CC1)C(=O)C1=CC=CO1 | 4.9672 |
| FC(F)(F)C(Cl)Br | 4.9575 |
| N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O | 4.9447 |
| BrC1=CC2=C(NC(=O)CN=C2C2=CC=CC=N2)C=C1 | 4.9444 |
| COC1=C(OC)C=C(CC2=NC=CC3=CC(OC)=C(OC)C=C23)C=C1 | 4.9297 |
| CCN(CC)CCNC(=O)C1=CC=C(N)C=C1 | 4.9257 |
| FC(F)(F)C1=CC(=CC=C1)N1CCN(CCOC(=O)C2=CC=CC=C2NC2=C3C=CC(=CC3=NC=C2)C(F)(F)F)CC1 | 4.9228 |
| OC(=O)C1=CN=CC=C1 | 4.9182 |
| CCCC1=NC2=C(C=C(C=C2C)C2=NC3=CC=CC=C3N2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O | 4.9152 |
| CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O | 4.8842 |
| COC1=CC(CC2=CN=C(N)N=C2N)=CC(OC)=C1OC | 4.8739 |
| CC[C@H](NC(C)C)[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=C1 | 4.8724 |
| NC1=CC(=CNC1=O)C1=CC=NC=C1 | 4.8713 |
| CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N=C12)N1CCNCC1 | 4.8712 |
| CC(C)/N=C(/N)N=C(N)NC1=CC=C(Cl)C=C1 | 4.8623 |
| CCN1N=C(C(O)=O)C(=O)C2=CC3=C(OCO3)C=C12 | 4.8524 |
| NC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1 | 4.8467 |
| NC1=CC=NC=C1 | 4.8453 |
| COC(F)(F)C(Cl)Cl | 4.8088 |
| CCN[C@@H](C)CC1=CC=CC(=C1)C(F)(F)F | 4.795 |
| CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1F | 4.793 |
| CCOCCN1C(=NC2=CC=CC=C12)N1CCCN(C)CC1 | 4.7658 |
| CC(C)C(=O)C1=C2C=CC=CN2N=C1C(C)C | 4.7495 |
| ClCCN(CCCl)C1=CNC(=O)NC1=O | 4.734 |
| CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1 | 4.7239 |
| CC(=O)NC1=CC=C(O)C=C1 | 4.7184 |
| ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1 | 4.7115 |
| COC1=CC(NCC2=C(C)C3=C(C=C2)N=C(N)N=C3N)=CC(OC)=C1OC | 4.7007 |
| CN(CCCl)CCCl | 4.6918 |
| FC(F)(F)CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 | 4.6896 |
| CCCC1=CC(=O)NC(=S)N1 | 4.6845 |
| CN1C2=C(C3=CC=CC=C13)C(=O)N(CC1=C(C)NC=N1)CC2 | 4.6758 |
| COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1 | 4.6736 |
| CCN1C=C(C(O)=O)C(=O)C2=C1C=C(C=C2)C1=CC=NC=C1 | 4.6709 |
| NC1=C2NC=NC2=NC=N1 | 4.659 |
| CCCN1C2=C(NC=N2)C(=O)NC1=O | 4.6231 |
| CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN | 4.6191 |
| CCCNC(C)C(=O)NC1=CC=CC=C1C | 4.5857 |
| CN1N=NC2=C(N=CN2C1=O)C(N)=O | 4.5784 |
| OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1 | 4.5744 |
| CC(C)C1=CC2=C(OC3=NC(N)=C(C=C3C2=O)C(O)=O)C=C1 | 4.5664 |
| CNC(C)CCC=C(C)C | 4.5579 |
| CC(C)C1(CC=C)C(=O)NC(=O)NC1=O | 4.5566 |
| CCCC(C)C1(CC)C(=O)NC(=O)NC1=O | 4.5539 |
| CCN(CC)C(C)C(=O)C1=CC=CC=C1 | 4.5459 |
| CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O | 4.5302 |
| O=C1N=CN=C2NNC=C12 | 4.5171 |
| CC(C)C[C@H](N)C(O)=O | 4.4648 |
| CCCC(CCC)C(O)=O | 4.4645 |
| FC(F)OC(F)(F)C(F)Cl | 4.4242 |
| C1CNCCN1 | 4.4238 |
| CCCCCCOC(=O)N=C(N)C1=CC=C(NCC2=NC3=C(C=CC(=C3)C(=O)N(CCC(=O)OCC)C3=CC=CC=N3)N2C)C=C1 | 4.3803 |
| CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1 | 4.3715 |
| CCN(CC)CCNC(=O)C1=C(C)NC(/C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C | 4.3589 |
| CC(C)N=C1C=C2N(C3=CC=C(Cl)C=C3)C3=C(C=CC=C3)N=C2C=C1NC1=CC=C(Cl)C=C1 | 4.3349 |
| CC(=O)C(O)=O | 4.3271 |
| CC(C)CN1C=NC2=C1C1=CC=CC=C1N=C2N | 4.2934 |
| ClCCN(CCCl)P1(=O)NCCCO1 | 4.2917 |
| CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC | 4.279 |
| CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O | 4.2435 |
| CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O | 4.2409 |
| CN1C2=C(NC=N2)C(=O)N(C)C1=O | 4.2262 |
| CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1)B(O)O | 4.2023 |
| N[C@@H](CC1=CN=CN1)C(O)=O | 4.1816 |
| NC1=C(F)C=NC(=O)N1 | 4.1626 |
| CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2 | 4.1483 |
| CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O | 4.1155 |
| CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1 | 4.0658 |
| CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 | 4.058 |
| CCOC1=C(OCC)C=C(/C=C2/NCCC3=CC(OCC)=C(OCC)C=C23)C=C1 | 4.0101 |
| CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC | 3.9748 |
| C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 | 3.9464 |
| NCCCNCCCCNCCCN | 3.8504 |
| CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12 | 3.8476 |
| CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3CCNC(C)C3)C(F)=C12 | 3.8329 |
| CCCC(=O)NC1=CC(C(C)=O)=C(OCC(O)CNC(C)C)C=C1 | 3.595 |
| NC(=O)C1=NC=CN=C1 | 3.4337 |
| FC(F)OC(F)C(F)(F)F | 3.389 |
| CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1 | 3.3212 |
| CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N)N=CN=C12)OCOC(=O)C(C)(C)C | 2.9868 |
| CCC1NC(=O)C(C(O)C(C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C | 1.5436 |