seq stringlengths 9 7.18k | smiles stringlengths 1 1.98k | affinity_uM float32 0 1M | neg_log10_affinity_M float32 0 15 | smiles_can stringlengths 1 2.02k | affinity float32 -4.17 5.45 |
|---|---|---|---|---|---|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCO)C1=O | 0.0078 | 8.107905 | COCCCCCN1C(=O)N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 1.026919 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCC)C1=O | 0.008 | 8.09691 | CCCN1C(=O)N(CCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 1.01987 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)OCc2cccnc2)C(=O)N(CCCCCNC(=O)OCc2cccnc2)[C@@H]1Cc1ccccc1 | 0.0089 | 8.05061 | O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)OCc2cccnc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)OCc1cccnc1 | 0.990188 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC=C)C(=O)N(CCCCC=C)[C@@H]1Cc1ccccc1 | 0.0091 | 8.040958 | C=CCCCCN1C(=O)N(CCCCC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.984001 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)Oc2ccc(cc2)[N+]([O-])=O)C(=O)N(CCCCCNC(=O)OCc2ccncc2)[C@@H]1Cc1ccccc1 | 0.01 | 8 | O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)OCc1ccncc1 | 0.957743 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCC(C)C)C1=O | 0.012 | 7.920819 | CC(C)CCN1C(=O)N(CCC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.906981 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC2CO2)C(=O)N(CCCCC2CO2)[C@@H]1Cc1ccccc1 | 0.012 | 7.920819 | O=C1N(CCCCC2CO2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCC1CO1 | 0.906981 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2cccc(c2)C(F)(F)F)C(=O)N(CCCCCNC(=O)c2cccc(c2)C(F)(F)F)[C@@H]1Cc1ccccc1 | 0.012 | 7.920819 | O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2cccc(C(F)(F)F)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1cccc(C(F)(F)F)c1 | 0.906981 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)Nc2ccccc2)C(=O)N(CCCCCNC(=O)Nc2ccccc2)[C@@H]1Cc1ccccc1 | 0.014 | 7.853872 | O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)Nc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)Nc1ccccc1 | 0.864063 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2cccc(F)c2)C(=O)N(CCCCCNC(=O)c2cccc(F)c2)[C@@H]1Cc1ccccc1 | 0.014 | 7.853872 | O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2cccc(F)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1cccc(F)c1 | 0.864063 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC(C)N=O)C1=O)N=O | 0.015 | 7.823909 | CC(CCCCN1C(=O)N(CCCCC(C)N=O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)N=O | 0.844854 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2ccncc2)C(=O)N(CCCCCNC(=O)c2ccncc2)[C@@H]1Cc1ccccc1 | 0.016 | 7.79588 | O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2ccncc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccncc1 | 0.826886 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2ccc(F)cc2)C(=O)N(CCCCCNC(=O)c2ccc(F)cc2)[C@@H]1Cc1ccccc1 | 0.018 | 7.744728 | O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2ccc(F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccc(F)cc1 | 0.794093 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCCl)C1=O | 0.019 | 7.721246 | O=C1N(CCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCCCl | 0.77904 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2cc(F)cc(F)c2)C(=O)N(CCCCCNC(=O)c2cc(F)cc(F)c2)[C@@H]1Cc1ccccc1 | 0.021 | 7.677781 | O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2cc(F)cc(F)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1cc(F)cc(F)c1 | 0.751175 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCC(Br)Br)C(=O)N(CCCCCC(Br)Br)[C@@H]1Cc1ccccc1 | 0.025 | 7.60206 | O=C1N(CCCCCC(Br)Br)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCC(Br)Br | 0.702632 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C\C=C\c2ccccc2O)C(=O)N(C\C=C\c2ccccc2O)[C@@H]1Cc1ccccc1 | 0.025 | 7.60206 | O=C1N(C/C=C/c2ccccc2O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1C/C=C/c1ccccc1O | 0.702632 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CSCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCO)C1=O | 0.026 | 7.585027 | CSCCCCCN1C(=O)N(CCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.691712 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)CCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCC(=O)OC)C1=O | 0.029 | 7.537602 | COC(=O)CCCCCN1C(=O)N(CCCCCC(=O)OC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.661309 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC(C)C)C1=O | 0.03 | 7.522879 | CC(C)CCCCN1C(=O)N(CCCCC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.65187 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNS(=O)(=O)OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCO)C1=O | 0.031 | 7.508638 | CNS(=O)(=O)OCCCCCCN1C(=O)N(CCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.642741 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(=O)OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCO)C1=O | 0.032 | 7.49485 | CC(=O)OCCCCCCN1C(=O)N(CCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.633902 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCC1CC1CN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2CO)C1=O | 0.033 | 7.481486 | O=C1N(CC2CC2CO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1CO | 0.625334 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCCO)C1=O | 0.034 | 7.468521 | O=C1N(CCCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCCCO | 0.617023 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)CCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCC(=O)NC)C1=O | 0.035 | 7.455932 | CNC(=O)CCCCCN1C(=O)N(CCCCCC(=O)NC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.608952 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)CCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCC(C)(C)C)C1=O | 0.036 | 7.443697 | CC(C)(C)CCN1C(=O)N(CCC(C)(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.601109 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CCCCC2)C(=O)N(CC2CCCCC2)[C@@H]1Cc1ccccc1 | 0.037 | 7.431798 | O=C1N(CC2CCCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CCCCC1 | 0.593481 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCc2ccccc2)C(=O)N(CCCc2ccccc2)[C@@H]1Cc1ccccc1 | 0.037 | 7.431798 | O=C1N(CCCc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCc1ccccc1 | 0.593481 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COCCOCn1cc(\C=C\CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(C\C=C\c3cnn(COCCOC)c3)C2=O)cn1 | 0.04 | 7.39794 | COCCOCn1cc(/C=C/CN2C(=O)N(C/C=C/c3cnn(COCCOC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cn1 | 0.571775 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCO)C1=O | 0.042 | 7.376751 | O=C1N(CCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCO | 0.558191 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCOC(=O)NC)C1=O | 0.046 | 7.337242 | CNC(=O)OCCCCCCN1C(=O)N(CCCCCCOC(=O)NC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.532863 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(O)CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC(C)(C)O)C1=O | 0.046 | 7.337242 | CC(C)(O)CCCCN1C(=O)N(CCCCC(C)(C)O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.532863 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C\C(=C/CN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(C\C=C(/C)C(O)=O)C1=O)C(O)=O | 0.047 | 7.327902 | C/C(=C\CN1C(=O)N(C/C=C(\C)C(=O)O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)C(=O)O | 0.526875 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC(C)C)C1=O | 0.049 | 7.309804 | CC(C)CN1C(=O)N(CC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.515273 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCO)C1=O | 0.051 | 7.29243 | O=C1N(CCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCO | 0.504134 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2ccccc2)C(=O)N(CCCCCNC(=O)c2ccccc2)[C@@H]1Cc1ccccc1 | 0.059 | 7.229148 | O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccccc1 | 0.463566 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCOC=C)C(=O)N(CCOC=C)[C@@H]1Cc1ccccc1 | 0.06 | 7.221849 | C=COCCN1C(=O)N(CCOC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.458886 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(=O)CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC(C)=O)C1=O | 0.07 | 7.154902 | CC(=O)CCCCN1C(=O)N(CCCCC(C)=O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.415968 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC#N)C(=O)N(CCCCC#N)[C@@H]1Cc1ccccc1 | 0.07 | 7.154902 | N#CCCCCN1C(=O)N(CCCCC#N)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.415968 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCc2ccccc2)C1=O | 0.073 | 7.136677 | CCCCN1C(=O)N(CCc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.404285 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCOC)C1=O | 0.096 | 7.017729 | COCCCCCN1C(=O)N(CCCCCOC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.328029 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC)C1=O | 0.1 | 7 | CCN1C(=O)N(CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.316664 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)CCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCC(C)C)C1=O | 0.11 | 6.958607 | CC(C)CCCCCN1C(=O)N(CCCCCC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.290128 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)OCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCOC(=O)NC)C1=O | 0.11 | 6.958607 | CNC(=O)OCCCCCN1C(=O)N(CCCCCOC(=O)NC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.290128 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=S)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=S)NC)C1=O | 0.11 | 6.958607 | CNC(=S)NCCCCCN1C(=O)N(CCCCCNC(=S)NC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.290128 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C)C(=O)N(CCCN2C(=O)c3ccccc3C2=O)[C@@H]1Cc1ccccc1 | 0.12 | 6.920819 | C=CCN1C(=O)N(CCCN2C(=O)c3ccccc3C2=O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.265902 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(CO)CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCC(C)(C)CO)C1=O | 0.125 | 6.90309 | CC(C)(CO)CCCCN1C(=O)N(CCCCC(C)(C)CO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.254537 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCC(N=O)c2ccc(F)cc2)C(=O)N(CCCC(N=O)c2ccc(F)cc2)[C@@H]1Cc1ccccc1 | 0.13 | 6.886056 | O=NC(CCCN1C(=O)N(CCCC(N=O)c2ccc(F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccc(F)cc1 | 0.243617 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)OCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCOC(C)=O)C1=O | 0.14 | 6.853872 | CNC(=O)OCCCCCCN1C(=O)N(CCCCCCOC(C)=O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.222984 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)CN2CCOCC2)C(=O)N(CCCCCNC(=O)CN2CCOCC2)[C@@H]1Cc1ccccc1 | 0.21 | 6.677781 | O=C(CN1CCOCC1)NCCCCCN1C(=O)N(CCCCCNC(=O)CN2CCOCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.110096 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CS(=O)(=O)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNS(C)(=O)=O)C1=O | 0.22 | 6.657578 | CS(=O)(=O)NCCCCCN1C(=O)N(CCCCCNS(C)(=O)=O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.097144 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNCC(=O)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)CNC)C1=O | 0.22 | 6.657578 | CNCC(=O)NCCCCCN1C(=O)N(CCCCCNC(=O)CNC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.097144 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1ccc(cc1)S(=O)(=O)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNS(=O)(=O)c2ccc(C)cc2)C1=O | 0.24 | 6.619789 | Cc1ccc(S(=O)(=O)NCCCCCN2C(=O)N(CCCCCNS(=O)(=O)c3ccc(C)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1 | 0.072919 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2ccccc2F)C(=O)N(CCCCCNC(=O)c2ccccc2F)[C@@H]1Cc1ccccc1 | 0.24 | 6.619789 | O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2ccccc2F)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccccc1F | 0.072919 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCC)C1=O | 0.26 | 6.585027 | CCCCCCCN1C(=O)N(CCCCCCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.050633 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=S)Nc2ccccc2)C(=O)N(CCCCCNC(=S)Nc2ccccc2)[C@@H]1Cc1ccccc1 | 0.26 | 6.585027 | O=C1N(CCCCCNC(=S)Nc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCNC(=S)Nc1ccccc1 | 0.050633 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)NC)C1=O | 0.27 | 6.568636 | CNC(=O)NCCCCCN1C(=O)N(CCCCCNC(=O)NC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.040126 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CSc1nnc(NCC=CCN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(CC=CCNc3nnc(SC)[nH]3)C2=O)[nH]1 | 0.28 | 6.552842 | CSc1nnc(NCC=CCN2C(=O)N(CC=CCNc3nnc(SC)[nH]3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)[nH]1 | 0.03 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COC(=O)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)OC)C1=O | 0.3 | 6.522879 | COC(=O)NCCCCCN1C(=O)N(CCCCCNC(=O)OC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 0.010792 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(=O)NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(C)=O)C1=O | 0.35 | 6.455932 | CC(=O)NCCCCCN1C(=O)N(CCCCCNC(C)=O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | -0.032127 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C[C@@H]2CC2(c2ccccc2)c2ccccc2)C(=O)N(C[C@@H]2CC2(c2ccccc2)c2ccccc2)[C@@H]1Cc1ccccc1 | 0.45 | 6.346787 | O=C1N(C[C@@H]2CC2(c2ccccc2)c2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1C[C@@H]1CC1(c1ccccc1)c1ccccc1 | -0.102097 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C[C@@H]2C[C@H]2c2ccccc2)C(=O)N(C[C@H]2C[C@@H]2c2ccccc2)[C@@H]1Cc1ccccc1 | 0.49 | 6.309804 | O=C1N(C[C@H]2C[C@@H]2c2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1C[C@@H]1C[C@H]1c1ccccc1 | -0.125806 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCCCCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCCCCO)C1=O | 0.5 | 6.30103 | O=C1N(CCCCCCCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCCCCO | -0.131431 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCOC)C1=O | 0.8 | 6.09691 | COCCN1C(=O)N(CCOC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | -0.262288 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CN(C)CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCN(C)C)C1=O | 0.82 | 6.086186 | CN(C)CCCCN1C(=O)N(CCCCN(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | -0.269163 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCC23CC4CC(CC(C4)C2)C3)C(=O)N(CCC23CC4CC(CC(C4)C2)C3)[C@@H]1Cc1ccccc1 | 0.903 | 6.044312 | O=C1N(CCC23CC4CC(CC(C4)C2)C3)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCC12CC3CC(CC(C3)C1)C2 | -0.296007 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H](CCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCC[C@@H](O)c2ccc(F)cc2)C1=O)c1ccc(F)cc1 | 0.93 | 6.031517 | O=C1N(CCC[C@H](O)c2ccc(F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCC[C@@H](O)c1ccc(F)cc1 | -0.30421 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCOCCN1[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc2ccccc2)N(CCOCC)C1=O | 1.1 | 5.958607 | CCOCCN1C(=O)N(CCOCC)[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1Cc1ccccc1 | -0.350951 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OC(CN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC(O)Cc2ccccc2)C1=O)Cc1ccccc1 | 1.25 | 5.90309 | O=C1N(CC(O)Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC(O)Cc1ccccc1 | -0.386542 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCN)C1=O | 1.25 | 5.90309 | NCCCCCN1C(=O)N(CCCCCN)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | -0.386542 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCN)C1=O | 1.25 | 5.90309 | NCCCCN1C(=O)N(CCCCN)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | -0.386542 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCNC(=O)c2cnccn2)C(=O)N(CCCCCNC(=O)c2cnccn2)[C@@H]1Cc1ccccc1 | 1.3 | 5.886056 | O=C(NCCCCCN1C(=O)N(CCCCCNC(=O)c2cnccn2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1cnccn1 | -0.397462 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(CCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCC(N)c2ccc(F)cc2)C1=O)c1ccc(F)cc1 | 1.7 | 5.769551 | NC(CCCN1C(=O)N(CCCC(N)c2ccc(F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccc(F)cc1 | -0.472151 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCn2cccn2)C(=O)N(CCCCCn2cccn2)[C@@H]1Cc1ccccc1 | 1.7 | 5.769551 | O=C1N(CCCCCn2cccn2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCn1cccn1 | -0.472151 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC#Cc2ccccc2)C(=O)N(CC#Cc2ccccc2)[C@@H]1Cc1ccccc1 | 1.9 | 5.721246 | O=C1N(CC#Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#Cc1ccccc1 | -0.503118 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | [NH3+]CCCCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCC[NH3+])C1=O | 2.2 | 5.657578 | [NH3+]CCCCCCN1C(=O)N(CCCCCC[NH3+])[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | -0.543935 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Cc1cc(C)cc(NC\C=C\CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(C\C=C\CNc3cc(C)cc(C)c3)C2=O)c1 | 2.3 | 5.638272 | Cc1cc(C)cc(NC/C=C/CN2C(=O)N(C/C=C/CNc3cc(C)cc(C)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | -0.556311 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCCOCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCOCCO)C1=O | 2.4 | 5.619789 | O=C1N(CCOCCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCOCCO | -0.56816 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CN(C)CCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCN(C)C)C1=O | 2.66 | 5.575119 | CN(C)CCN1C(=O)N(CCN(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | -0.596798 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(O)CC1C(CCN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(CCC3C(CC(C)O)C3(C)C)C2=O)C1(C)C | 3.1 | 5.508638 | CC(O)CC1C(CCN2C(=O)N(CCC3C(CC(C)O)C3(C)C)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)C1(C)C | -0.639417 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | C[NH+](C)CCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC[NH+](C)C)C1=O | 3.15 | 5.501689 | C[NH+](C)CCN1C(=O)N(CC[NH+](C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | -0.643871 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCC(=O)c2ccc(F)cc2)C(=O)N(CCCC(=O)c2ccc(F)cc2)[C@@H]1Cc1ccccc1 | 3.7 | 5.431798 | O=C(CCCN1C(=O)N(CCCC(=O)c2ccc(F)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1)c1ccc(F)cc1 | -0.688677 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC1=NOC(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(CC3CC(C)=NO3)C2=O)C1 | 3.8 | 5.420217 | CC1=NOC(CN2C(=O)N(CC3CC(C)=NO3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)C1 | -0.696102 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)[C@@H]1Cc1ccccc1 | 4 | 5.39794 | O=C1N(CCN2CCOCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCN1CCOCC1 | -0.710383 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(O)CN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC(O)CC)C1=O | 8.7 | 5.060481 | CCC(O)CN1C(=O)N(CC(O)CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | -0.926721 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCC2CCNCC2)C(=O)N(CCC2CCNCC2)[C@@H]1Cc1ccccc1 | 10 | 5 | O=C1N(CCC2CCNCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCC1CCNCC1 | -0.965494 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(=O)NCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCNC(C)=O)C1=O | 12.5 | 4.90309 | CC(=O)NCCN1C(=O)N(CCNC(C)=O)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | -1.027621 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCNC(=O)Cc2ccccn2)C(=O)N(CCNC(=O)Cc2ccccn2)[C@@H]1Cc1ccccc1 | 12.5 | 4.90309 | O=C(Cc1ccccn1)NCCN1C(=O)N(CCNC(=O)Cc2ccccn2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | -1.027621 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCn2ccnc2)C(=O)N(CCCCCn2ccnc2)[C@@H]1Cc1ccccc1 | 12.5 | 4.90309 | O=C1N(CCCCCn2ccnc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCn1ccnc1 | -1.027621 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CCCCCN2CCOCC2)C(=O)N(CCCCCN2CCOCC2)[C@@H]1Cc1ccccc1 | 12.5 | 4.90309 | O=C1N(CCCCCN2CCOCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCCCCN1CCOCC1 | -1.027621 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC(C)(C)C(O)CN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CC(O)C(C)(C)C)C1=O | 21 | 4.677781 | CC(C)(C)C(O)CN1C(=O)N(CC(O)C(C)(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | -1.172062 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(CCO)C1=O | 25 | 4.60206 | O=C1N(CCO)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CCO | -1.220605 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 | 0.00027 | 9.568636 | O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1 | 1.963362 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1 | 0.00034 | 9.468521 | Nc1cccc(CN2C(=O)N(Cc3cccc(N)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 1.899181 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC=C)C(=O)N(CC=C)[C@@H]1Cc1ccccc1 | 0.0047 | 8.327902 | C=CCN1C(=O)N(CC=C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | 1.167954 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccccc1 | 0.00031 | 9.508638 | O=C1N(Cc2ccc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2ccccc2c1 | 1.924899 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1 | 0.00003 | 10.522879 | O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 2.575107 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1 | 0.00002 | 10.69897 | O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 2.687995 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(N)=O)C2=O)c1 | 0.000039 | 10.408936 | NC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(N)=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 2.50206 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC)C2=O)c1 | 0.000066 | 10.180456 | CNC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)NC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 | 2.355587 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.