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 |
|---|---|---|---|---|---|
MASNPERGEILLTELQGDSRSLPFSENVSAVQKLDFSDTMVQQKLDDIKDRIKREIRKELKIKEGAENLRKVTTDKKSLAYVDNILKKSNKKLEELHHKLQELNAHIVVSDPEDITDCPRTPDTPNNDPRCSTSNNRLKALQKQLDIELKVKQGAENMIQMYSNGSSKDRKLHGTAQQLLQDSKTKIEVIRMQILQAVQTNELAFDNAKPVISPLELRMEELRHHFRIEFAVAEGAKNVMKLLGSGKVTDRKALSEAQARFNESSQKLDLLKYSLEQRLNEVPKNHPKSRIIIEELSLVAASPTLSPRQSMISTQNQYST... | c1ccc2[nH]c(nc2c1)-c1ccncc1 | 3.85 | 5.414539 | c1ccc2[nH]c(-c3ccncc3)nc2c1 | -0.699741 |
MASNPERGEILLTELQGDSRSLPFSENVSAVQKLDFSDTMVQQKLDDIKDRIKREIRKELKIKEGAENLRKVTTDKKSLAYVDNILKKSNKKLEELHHKLQELNAHIVVSDPEDITDCPRTPDTPNNDPRCSTSNNRLKALQKQLDIELKVKQGAENMIQMYSNGSSKDRKLHGTAQQLLQDSKTKIEVIRMQILQAVQTNELAFDNAKPVISPLELRMEELRHHFRIEFAVAEGAKNVMKLLGSGKVTDRKALSEAQARFNESSQKLDLLKYSLEQRLNEVPKNHPKSRIIIEELSLVAASPTLSPRQSMISTQNQYST... | [O-][N+](=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 1.25 | 5.90309 | O=[N+]([O-])c1cccc2[nH]c(-c3ccncc3)nc12 | -0.386542 |
MASNPERGEILLTELQGDSRSLPFSENVSAVQKLDFSDTMVQQKLDDIKDRIKREIRKELKIKEGAENLRKVTTDKKSLAYVDNILKKSNKKLEELHHKLQELNAHIVVSDPEDITDCPRTPDTPNNDPRCSTSNNRLKALQKQLDIELKVKQGAENMIQMYSNGSSKDRKLHGTAQQLLQDSKTKIEVIRMQILQAVQTNELAFDNAKPVISPLELRMEELRHHFRIEFAVAEGAKNVMKLLGSGKVTDRKALSEAQARFNESSQKLDLLKYSLEQRLNEVPKNHPKSRIIIEELSLVAASPTLSPRQSMISTQNQYST... | COC(=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 15.64 | 4.805763 | COC(=O)c1cccc2[nH]c(-c3ccncc3)nc12 | -1.090015 |
MASNPERGEILLTELQGDSRSLPFSENVSAVQKLDFSDTMVQQKLDDIKDRIKREIRKELKIKEGAENLRKVTTDKKSLAYVDNILKKSNKKLEELHHKLQELNAHIVVSDPEDITDCPRTPDTPNNDPRCSTSNNRLKALQKQLDIELKVKQGAENMIQMYSNGSSKDRKLHGTAQQLLQDSKTKIEVIRMQILQAVQTNELAFDNAKPVISPLELRMEELRHHFRIEFAVAEGAKNVMKLLGSGKVTDRKALSEAQARFNESSQKLDLLKYSLEQRLNEVPKNHPKSRIIIEELSLVAASPTLSPRQSMISTQNQYST... | CCOC(=O)c1ccc2[nH]c(nc2c1)-c1ccncc1 | 21.049999 | 4.676748 | CCOC(=O)c1ccc2[nH]c(-c3ccncc3)nc2c1 | -1.172724 |
MASNPERGEILLTELQGDSRSLPFSENVSAVQKLDFSDTMVQQKLDDIKDRIKREIRKELKIKEGAENLRKVTTDKKSLAYVDNILKKSNKKLEELHHKLQELNAHIVVSDPEDITDCPRTPDTPNNDPRCSTSNNRLKALQKQLDIELKVKQGAENMIQMYSNGSSKDRKLHGTAQQLLQDSKTKIEVIRMQILQAVQTNELAFDNAKPVISPLELRMEELRHHFRIEFAVAEGAKNVMKLLGSGKVTDRKALSEAQARFNESSQKLDLLKYSLEQRLNEVPKNHPKSRIIIEELSLVAASPTLSPRQSMISTQNQYST... | N#Cc1ccc2[nH]c(nc2c1)-c1ccncc1 | 2.51 | 5.600326 | N#Cc1ccc2[nH]c(-c3ccncc3)nc2c1 | -0.580637 |
MASNPERGEILLTELQGDSRSLPFSENVSAVQKLDFSDTMVQQKLDDIKDRIKREIRKELKIKEGAENLRKVTTDKKSLAYVDNILKKSNKKLEELHHKLQELNAHIVVSDPEDITDCPRTPDTPNNDPRCSTSNNRLKALQKQLDIELKVKQGAENMIQMYSNGSSKDRKLHGTAQQLLQDSKTKIEVIRMQILQAVQTNELAFDNAKPVISPLELRMEELRHHFRIEFAVAEGAKNVMKLLGSGKVTDRKALSEAQARFNESSQKLDLLKYSLEQRLNEVPKNHPKSRIIIEELSLVAASPTLSPRQSMISTQNQYST... | [O-][N+](=O)c1ccc2[nH]c(nc2c1)-c1ccncc1 | 12.92 | 4.888738 | O=[N+]([O-])c1ccc2[nH]c(-c3ccncc3)nc2c1 | -1.036822 |
MASNPERGEILLTELQGDSRSLPFSENVSAVQKLDFSDTMVQQKLDDIKDRIKREIRKELKIKEGAENLRKVTTDKKSLAYVDNILKKSNKKLEELHHKLQELNAHIVVSDPEDITDCPRTPDTPNNDPRCSTSNNRLKALQKQLDIELKVKQGAENMIQMYSNGSSKDRKLHGTAQQLLQDSKTKIEVIRMQILQAVQTNELAFDNAKPVISPLELRMEELRHHFRIEFAVAEGAKNVMKLLGSGKVTDRKALSEAQARFNESSQKLDLLKYSLEQRLNEVPKNHPKSRIIIEELSLVAASPTLSPRQSMISTQNQYST... | NC(=O)c1cc(Br)cc2[nH]c(nc12)-c1ccncc1 | 0.08 | 7.09691 | NC(=O)c1cc(Br)cc2[nH]c(-c3ccncc3)nc12 | 0.378791 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | NC(=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 1.1 | 5.958607 | NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12 | -0.350951 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | COC(=O)Cn1c(nc2c(cccc12)C(N)=O)-c1ccncc1 | 52.84 | 4.277037 | COC(=O)Cn1c(-c2ccncc2)nc2c(C(N)=O)cccc21 | -1.42897 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | NC(=O)c1cccc2[nH]c(nc12)-c1cccnc1 | 66.290001 | 4.178552 | NC(=O)c1cccc2[nH]c(-c3cccnc3)nc12 | -1.492107 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | NC(=O)c1cccc2[nH]c(nc12)-c1cncnc1 | 137.919998 | 3.860373 | NC(=O)c1cccc2[nH]c(-c3cncnc3)nc12 | -1.696085 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | COc1cc(ccn1)-c1nc2c(cccc2[nH]1)C(N)=O | 61.59 | 4.21049 | COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccn1 | -1.471632 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | CNC(=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 10.59 | 4.975104 | CNC(=O)c1cccc2[nH]c(-c3ccncc3)nc12 | -0.981454 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | CN(C)C(=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 56.66 | 4.246724 | CN(C)C(=O)c1cccc2[nH]c(-c3ccncc3)nc12 | -1.448404 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | NC(=O)c1ccc2[nH]c(nc2c1)-c1ccncc1 | 99.410004 | 4.00257 | NC(=O)c1ccc2[nH]c(-c3ccncc3)nc2c1 | -1.604925 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | c1ccc2[nH]c(nc2c1)-c1ccncc1 | 45.540001 | 4.341607 | c1ccc2[nH]c(-c3ccncc3)nc2c1 | -1.387576 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | [O-][N+](=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 58.939999 | 4.22959 | O=[N+]([O-])c1cccc2[nH]c(-c3ccncc3)nc12 | -1.459388 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | COC(=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 38.810001 | 4.411057 | COC(=O)c1cccc2[nH]c(-c3ccncc3)nc12 | -1.343053 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | CCOC(=O)c1ccc2[nH]c(nc2c1)-c1ccncc1 | 56.689999 | 4.246493 | CCOC(=O)c1ccc2[nH]c(-c3ccncc3)nc2c1 | -1.448551 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | N#Cc1ccc2[nH]c(nc2c1)-c1ccncc1 | 38.540001 | 4.414088 | N#Cc1ccc2[nH]c(-c3ccncc3)nc2c1 | -1.34111 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | [O-][N+](=O)c1ccc2[nH]c(nc2c1)-c1ccncc1 | 109.300003 | 3.96138 | O=[N+]([O-])c1ccc2[nH]c(-c3ccncc3)nc2c1 | -1.631331 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | NC(=O)c1cc(Br)cc2[nH]c(nc12)-c1ccncc1 | 4.45 | 5.35164 | NC(=O)c1cc(Br)cc2[nH]c(-c3ccncc3)nc12 | -0.740065 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | NC(=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 0.54 | 6.267606 | NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12 | -0.152858 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | COC(=O)Cn1c(nc2c(cccc12)C(N)=O)-c1ccncc1 | 25.940001 | 4.58603 | COC(=O)Cn1c(-c2ccncc2)nc2c(C(N)=O)cccc21 | -1.230881 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | NC(=O)c1cccc2[nH]c(nc12)-c1cccnc1 | 32.540001 | 4.487583 | NC(=O)c1cccc2[nH]c(-c3cccnc3)nc12 | -1.293994 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | NC(=O)c1cccc2[nH]c(nc12)-c1cncnc1 | 67.709999 | 4.169347 | NC(=O)c1cccc2[nH]c(-c3cncnc3)nc12 | -1.498008 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | COc1cc(ccn1)-c1nc2c(cccc2[nH]1)C(N)=O | 30.23 | 4.519562 | COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccn1 | -1.273493 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | CNC(=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 5.2 | 5.283997 | CNC(=O)c1cccc2[nH]c(-c3ccncc3)nc12 | -0.78343 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | CN(C)C(=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 27.809999 | 4.555799 | CN(C)C(=O)c1cccc2[nH]c(-c3ccncc3)nc12 | -1.250262 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | NC(=O)c1ccc2[nH]c(nc2c1)-c1ccncc1 | 48.799999 | 4.31158 | NC(=O)c1ccc2[nH]c(-c3ccncc3)nc2c1 | -1.406825 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | c1ccc2[nH]c(nc2c1)-c1ccncc1 | 22.360001 | 4.650528 | c1ccc2[nH]c(-c3ccncc3)nc2c1 | -1.189533 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | [O-][N+](=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 28.93 | 4.538651 | O=[N+]([O-])c1cccc2[nH]c(-c3ccncc3)nc12 | -1.261255 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | COC(=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 19.049999 | 4.720105 | COC(=O)c1cccc2[nH]c(-c3ccncc3)nc12 | -1.144929 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | CCOC(=O)c1ccc2[nH]c(nc2c1)-c1ccncc1 | 27.83 | 4.555487 | CCOC(=O)c1ccc2[nH]c(-c3ccncc3)nc2c1 | -1.250462 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | N#Cc1ccc2[nH]c(nc2c1)-c1ccncc1 | 18.92 | 4.723079 | N#Cc1ccc2[nH]c(-c3ccncc3)nc2c1 | -1.143022 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | [O-][N+](=O)c1ccc2[nH]c(nc2c1)-c1ccncc1 | 53.66 | 4.27035 | O=[N+]([O-])c1ccc2[nH]c(-c3ccncc3)nc2c1 | -1.433257 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | NC(=O)c1cc(Br)cc2[nH]c(nc12)-c1ccncc1 | 2.19 | 5.659556 | NC(=O)c1cc(Br)cc2[nH]c(-c3ccncc3)nc12 | -0.542666 |
MASNPERGEILLTELQGDSRSLPFSENVSAVQKLDFSDTMVQQKLDDIKDRIKREIRKELKIKEGAENLRKVTTDKKSLAYVDNILKKSNKKLEELHHKLQELNAHIVVSDPEDITDCPRTPDTPNNDPRCSTSNNRLKALQKQLDIELKVKQGAENMIQMYSNGSSKDRKLHGTAQQLLQDSKTKIEVIRMQILQAVQTNELAFDNAKPVISPLELRMEELRHHFRIEFAVAEGAKNVMKLLGSGKVTDRKALSEAQARFNESSQKLDLLKYSLEQRLNEVPKNHPKSRIIIEELSLVAASPTLSPRQSMISTQNQYST... | NC(=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 0.04 | 7.39794 | NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12 | 0.571775 |
MASDAVQSEPRSWSLLEQLGLAGADLAAPGVQQQLELERERLRREIRKELKLKEGAENLRRATTDLGRSLGPVELLLRGSSRRLDLLHQQLQELHAHVVLPDPAATHDGPQSPGAGGPTCSATNLSRVAGLEKQLAIELKVKQGAENMIQTYSNGSTKDRKLLLTAQQMLQDSKTKIDIIRMQLRRALQAGQLENQAAPDDTQGSPDLGAVELRIEELRHHFRVEHAVAEGAKNVLRLLSAAKAPDRKAVSEAQEKLTESNQKLGLLREALERRLGELPADHPKGRLLREELAAASSAAFSTRLAGPFPATHYSTLCKPA... | NC(=O)c1cccc2[nH]c(nc12)-c1ccncc1 | 100 | 4 | NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12 | -1.606573 |
MDSDDEMVEEAVEGHLDDDGLPHGFCTVTYSSTDRFEGNFVHGEKNGRGKFFFFDGSTLEGYYVDDALQGQGVYTYEDGGVLQGTYVDGELNGPAQEYDTDGRLIFKGQYKDNIRHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIR... | CC(C)C=CC(=O)c1cc(O)c2c(O)ccc(O)c2c1O | 21.620001 | 4.665144 | CC(C)C=CC(=O)c1cc(O)c2c(O)ccc(O)c2c1O | -1.180163 |
MDSDDEMVEEAVEGHLDDDGLPHGFCTVTYSSTDRFEGNFVHGEKNGRGKFFFFDGSTLEGYYVDDALQGQGVYTYEDGGVLQGTYVDGELNGPAQEYDTDGRLIFKGQYKDNIRHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIR... | Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O | 6.02 | 5.220404 | O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 | -0.824198 |
MDSDDEMVEEAVEGHLDDDGLPHGFCTVTYSSTDRFEGNFVHGEKNGRGKFFFFDGSTLEGYYVDDALQGQGVYTYEDGGVLQGTYVDGELNGPAQEYDTDGRLIFKGQYKDNIRHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIR... | Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1 | 6.08 | 5.216096 | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | -0.826959 |
MDSDDEMVEEAVEGHLDDDGLPHGFCTVTYSSTDRFEGNFVHGEKNGRGKFFFFDGSTLEGYYVDDALQGQGVYTYEDGGVLQGTYVDGELNGPAQEYDTDGRLIFKGQYKDNIRHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIR... | Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1 | 200 | 3.69897 | O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 | -1.799557 |
MDSDDEMVEEAVEGHLDDDGLPHGFCTVTYSSTDRFEGNFVHGEKNGRGKFFFFDGSTLEGYYVDDALQGQGVYTYEDGGVLQGTYVDGELNGPAQEYDTDGRLIFKGQYKDNIRHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIR... | COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O | 200 | 3.69897 | COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 | -1.799557 |
MDSDDEMVEEAVEGHLDDDGLPHGFCTVTYSSTDRFEGNFVHGEKNGRGKFFFFDGSTLEGYYVDDALQGQGVYTYEDGGVLQGTYVDGELNGPAQEYDTDGRLIFKGQYKDNIRHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIR... | Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O | 200 | 3.69897 | O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 | -1.799557 |
MDSDDEMVEEAVEGHLDDDGLPHGFCTVTYSSTDRFEGNFVHGEKNGRGKFFFFDGSTLEGYYVDDALQGQGVYTYEDGGVLQGTYVDGELNGPAQEYDTDGRLIFKGQYKDNIRHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIR... | Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1 | 1.96 | 5.707744 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12 | -0.511774 |
MEIPNPPTSKCITYWKRKVKSEYMRLRQLKRLQANMGAKALYVANFAKVQEKTQILNEEWKKLRVQPVQSMKPVSGHPFLKKCTIESIFPGFASQHMLMRSLNTVALVPIMYSWSPLQQNFMVEDETVLCNIPYMGDEVKEEDETFIEELINNYDGKVHGEEEMIPGSVLISDAVFLELVDALNQYSDEEEEGHNDTSDGKQDDSKEDLPVTRKRKRHAIEGNKKSSKKQFPNDMIFSAIASMFPENGVPDDMKERYRELTEMSDPNALPPQCTPNIDGPNAKSVQREQSLHSFHTLFCRRCFKYDCFLHPFHATPNVYK... | Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1 | 8.77 | 5.057001 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12 | -0.928952 |
MEPLKVEKFATAKRGNGLRAVTPLRPGELLFRSDPLAYTVCKGSRGVVCDRCLLGKEKLMRCSQCRVAKYCSAKCQKKAWPDHKRECKCLKSCKPRYPPDSVRLLGRVVFKLMDGAPSESEKLYSFYDLESNINKLTEDKKEGLRQLVMTFQHFMREEIQDASQLPPAFDLFEAFAKVICNSFTICNAEMQEVGVGLYPSISLLNHSCDPNCSIVFNGPHLLLRAVRDIEVGEELTICYLDMLMTSEERRKQLRDQYCFECDCFRCQTQDKDADMLTGDEQVWKEVQESLKKIEELKAHWKWEQVLAMCQAIISSNSERL... | Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1 | 18.23 | 4.739213 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12 | -1.132679 |
MAHSCRWRFPARPGTTGGGGGGGRRGLGGAPRQRVPALLLPPGPPVGGGGPGAPPSPPAVAAAAAAAGSSGAGVPGGAAAASAASSSSASSSSSSSSSASSGPALLRVGPGFDAALQVSAAIGTNLRRFRAVFGESGGGGGSGEDEQFLGFGSDEEVRVRSPTRSPSVKTSPRKPRGRPRSGSDRNSAILSDPSVFSPLNKSETKSGDKIKKKDSKSIEKKRGRPPTFPGVKIKITHGKDISELPKGNKEDSLKKIKRTPSATFQQATKIKKLRAGKLSPLKSKFKTGKLQIGRKGVQIVRRRGRPPSTERIKTPSGLLI... | Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1 | 2.92 | 5.534617 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12 | -0.622762 |
MEFSIKQSPLSVQSVVKCIKMKQAPEILGSANGKTPSCEVNRECSVFLSKAQLSSSLQEGVMQKFNGHDALPFIPADKLKDLTSRVFNGEPGAHDAKLRFESQEMKGIGTPPNTTPIKNGSPEIKLKITKTYMNGKPLFESSICGDSAADVSQSEENGQKPENKARRNRKRSIKYDSLLEQGLVEAALVSKISSPSDKKIPAKKESCPNTGRDKDHLLKYNVGDLVWSKVSGYPWWPCMVSADPLLHSYTKLKGQKKSARQYHVQFFGDAPERAWIFEKSLVAFEGEGQFEKLCQESAKQAPTKAEKIKLLKPISGKLRA... | Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1 | 2.65 | 5.576754 | O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12 | -0.595749 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCC(C2)OCc2ccccc2)c2ccccc2n(C)c1=O | 0.61 | 6.21467 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCC(OCc3ccccc3)C2)c2ccccc2n(C)c1=O | -0.186794 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCCC2)c2ccccc2n(C)c1=O | 11 | 4.958607 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCCCC2)c2ccccc2n(C)c1=O | -0.99203 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCOCc2ccccc2)c2ccccc2n(C)c1=O | 0.38 | 6.420217 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCOCc2ccccc2)c2ccccc2n(C)c1=O | -0.055023 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CCCOc1c(C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(=O)n(C)c2ccccc12 | 2.1 | 5.677781 | CCCOc1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c2ccccc12 | -0.530983 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CC(C)CCOc1c(C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(=O)n(C)c2ccccc12 | 0.35 | 6.455932 | CC(C)CCOc1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c2ccccc12 | -0.032127 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC(F)(F)F)c2ccccc2n(C)c1=O | 0.12 | 6.920819 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC(F)(F)F)c2ccccc2n(C)c1=O | 0.265902 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCc2ccccc2)c2ccccc2n(C)c1=O | 0.21 | 6.677781 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCc2ccccc2)c2ccccc2n(C)c1=O | 0.110096 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCCCC2)c2ccccc2n(C)c1=O | 0.48 | 6.318759 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCCCC2)c2ccccc2n(C)c1=O | -0.120065 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC(C)(C)C)c2ccccc2n(C)c1=O | 0.03 | 7.522879 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n(C)c1=O | 0.65187 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OC)c1 | 0.091 | 7.040958 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n(C)c2=O)cc(OC)c1 | 0.342922 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CCOc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OCC)c1 | 0.38 | 6.420217 | CCOc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n(C)c2=O)cc(OCC)c1 | -0.055023 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cnccc3n(C)c2=O)cc(OC)c1 | 1.6 | 5.79588 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3cnccc3n(C)c2=O)cc(OC)c1 | -0.455272 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cccnc3n(C)c2=O)cc(OC)c1 | 0.13 | 6.886056 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3cccnc3n(C)c2=O)cc(OC)c1 | 0.243617 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(OC)c1 | 0.3 | 6.522879 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC4(C)CC4)CC3)c3cccnc3n(C)c2=O)cc(OC)c1 | 0.010792 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2cccnc2n(C)c1=O | 0.047 | 7.327902 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC3(C)CC3)CC2)c2cccnc2n(C)c1=O | 0.526875 |
MDIIETAKLEEHLENQPSDPTNTYARPAEPVEEENKNGNGKPKSLSSGLRKGTKKYPDYIQIAMPTESRNKFPLEWWKTGIAFIYAVFNLVLTTVMITVVHERVPPKELSPPLPDKFFDYIDRVKWAFSVSEINGIILVGLWITQWLFLRYKSIVGRRFCFIIGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKVQRILRLISGGGLSITGSHILCGDFLFSGHTVTLTLTYLFIKEYSPRHFWWYHLICWLLSAAGIICILVAHEHYTIDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(c1)C(F)(F)F | 0.045 | 7.346787 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC4(C)CC4)CC3)c3cccnc3n(C)c2=O)cc(C(F)(F)F)c1 | 0.538982 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCC(C2)OCc2ccccc2)c2ccccc2n(C)c1=O | 0.66 | 6.180456 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCC(OCc3ccccc3)C2)c2ccccc2n(C)c1=O | -0.208728 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O | 1.1 | 5.958607 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O | -0.350951 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCOCc2ccccc2)c2ccccc2n(C)c1=O | 0.59 | 6.229148 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCOCc2ccccc2)c2ccccc2n(C)c1=O | -0.177513 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CC(C)CCOc1c(C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(=O)n(C)c2ccccc12 | 0.26 | 6.585027 | CC(C)CCOc1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c2ccccc12 | 0.050633 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC(F)(F)F)c2ccccc2n(C)c1=O | 0.24 | 6.619789 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC(F)(F)F)c2ccccc2n(C)c1=O | 0.072919 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCc2ccccc2)c2ccccc2n(C)c1=O | 0.12 | 6.920819 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCc2ccccc2)c2ccccc2n(C)c1=O | 0.265902 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCCCC2)c2ccccc2n(C)c1=O | 0.19 | 6.721246 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCCCC2)c2ccccc2n(C)c1=O | 0.137961 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC(C)(C)C)c2ccccc2n(C)c1=O | 0.0077 | 8.113509 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n(C)c1=O | 1.030511 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OC)c1 | 0.019 | 7.721246 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n(C)c2=O)cc(OC)c1 | 0.77904 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CCOc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OCC)c1 | 0.051 | 7.29243 | CCOc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n(C)c2=O)cc(OCC)c1 | 0.504134 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cnccc3n(C)c2=O)cc(OC)c1 | 0.34 | 6.468521 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3cnccc3n(C)c2=O)cc(OC)c1 | -0.024056 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cccnc3n(C)c2=O)cc(OC)c1 | 0.032 | 7.49485 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3cccnc3n(C)c2=O)cc(OC)c1 | 0.633902 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(OC)c1 | 0.014 | 7.853872 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC4(C)CC4)CC3)c3cccnc3n(C)c2=O)cc(OC)c1 | 0.864063 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2cccnc2n(C)c1=O | 0.003 | 8.522879 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC3(C)CC3)CC2)c2cccnc2n(C)c1=O | 1.292949 |
MDIIETAKLEGHLESQTNDSTNTYTSPTEAVEEEGKNGKGKPKTLSNGLRKGAKKYPDYIQISMPNDSKNKFPLEWWKTGIAFVYALFNLILTTVMITVVHERVPPKELSPPLPDKFFDYFDRVKWAFSVSEINGMVLVGLWITQWLFLRYKSIVGRRFFFIMGTLYLYRCITMYVTTLPVPGMHFQCAPKLNGDSQAKIQRILRLISGGGLSITGSHILCGDFLFSGHTVVLTLTYLFIKEYSPRHFWWYHLVCWLLSAAGIICILVAHEHYTVDVIIAYYITTRLFWWYHSMANEKNLKVSSQTNFLSRAWWFPIFYF... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(c1)C(F)(F)F | 0.0022 | 8.657578 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC4(C)CC4)CC3)c3cccnc3n(C)c2=O)cc(C(F)(F)F)c1 | 1.379302 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCC(C2)OCc2ccccc2)c2ccccc2n(C)c1=O | 15 | 4.823909 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCC(OCc3ccccc3)C2)c2ccccc2n(C)c1=O | -1.078382 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(N2CCCCC2)c2ccccc2n(C)c1=O | 100 | 4 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCCCC2)c2ccccc2n(C)c1=O | -1.606573 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCOCc2ccccc2)c2ccccc2n(C)c1=O | 22 | 4.657578 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCOCc2ccccc2)c2ccccc2n(C)c1=O | -1.185014 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | CCCOc1c(C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(=O)n(C)c2ccccc12 | 100 | 4 | CCCOc1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c2ccccc12 | -1.606573 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | CC(C)CCOc1c(C(=O)N(C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(=O)n(C)c2ccccc12 | 100 | 4 | CC(C)CCOc1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c2ccccc12 | -1.606573 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC(F)(F)F)c2ccccc2n(C)c1=O | 25 | 4.60206 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC(F)(F)F)c2ccccc2n(C)c1=O | -1.220605 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCc2ccccc2)c2ccccc2n(C)c1=O | 14 | 4.853872 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCc2ccccc2)c2ccccc2n(C)c1=O | -1.059173 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCCCC2)c2ccccc2n(C)c1=O | 14 | 4.853872 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCCCC2)c2ccccc2n(C)c1=O | -1.059173 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC(C)(C)C)c2ccccc2n(C)c1=O | 3.4 | 5.468521 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc2n(C)c1=O | -0.665135 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OC)c1 | 19 | 4.721246 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n(C)c2=O)cc(OC)c1 | -1.144197 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | CCOc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3ccccc3n(C)c2=O)cc(OCC)c1 | 15 | 4.823909 | CCOc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n(C)c2=O)cc(OCC)c1 | -1.078382 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cnccc3n(C)c2=O)cc(OC)c1 | 100 | 4 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3cnccc3n(C)c2=O)cc(OC)c1 | -1.606573 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC(C)(C)C)c3cccnc3n(C)c2=O)cc(OC)c1 | 10 | 5 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3cccnc3n(C)c2=O)cc(OC)c1 | -0.965494 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(OC)c1 | 18 | 4.744728 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC4(C)CC4)CC3)c3cccnc3n(C)c2=O)cc(OC)c1 | -1.129144 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1c(OCCCC2CCN(CC2)C(=O)OC2(C)CC2)c2cccnc2n(C)c1=O | 0.85 | 6.070581 | CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC3(C)CC3)CC2)c2cccnc2n(C)c1=O | -0.279167 |
MLSASTMKEVVYWSPKKVADWLLENAMPEYCEPLEHFTGQDLINLTQEDFKKPPLCRVSSDNGQRLLDMIETLKMEHHLEAHKNGHANGHLNIGVDIPTPDGSFSIKIKPNGMPNGYRKEMIKIPMPELERSQYPMEWGKTFLAFLYALSCFVLTTVMISVVHERVPPKEVQPPLPDTFFDHFNRVQWAFSICEINGMILVGLWLIQWLLLKYKSIISRRFFCIVGTLYLYRCITMYVTTLPVPGMHFNCSPKLFGDWEAQLRRIMKLIAGGGLSITGSHNMCGDYLYSGHTVMLTLTYLFIKEYSPRRLWWYHWICWLL... | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(CC3)C(=O)OC3(C)CC3)c3cccnc3n(C)c2=O)cc(c1)C(F)(F)F | 2.4 | 5.619789 | COc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC4(C)CC4)CC3)c3cccnc3n(C)c2=O)cc(C(F)(F)F)c1 | -0.56816 |
MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFV... | CS(=O)(=O)NNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O | 0.609 | 6.215383 | CS(=O)(=O)NNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1 | -0.186338 |
MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFV... | NNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O | 0.108 | 6.966576 | NNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1 | 0.295237 |
MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFV... | NS(=O)(=O)NNc1nonc1\C(Nc1ccc(F)c(Br)c1)=N\O | 0.218 | 6.661543 | NS(=O)(=O)NNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1 | 0.099687 |
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.