Microstates

Showing 5601 through 5700 of 7698
Rank Microstate SMILES ΔG / kcal M-1
5601 EN300-269627_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@](C5)(Cn6ccnn6)O −8.2 ± 0.3
5602 EN300-297937_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NC[C@@H]5CCC(=O)N5 −8.2 ± 0.3
5603 MAT-POS-3b92565d-1_1 molecule COc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl −8.16 ± 0.09
5604 EN300-194172_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC(C5)CC(=O)N −8.2 ± 0.3
5605 ALP-UNI-3496895b-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6[C@@H]5CCC[N@@H+]6CCO −8.2 ± 0.6
5606 JOH-SUS-a69c159d-6_2 molecule c1ccc2c(c1)c(c(nc2F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −8.2 ± 0.2
5607 MAK-UNK-c749d764-15_7 molecule C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F)OCC4CCCCC4 −8.2 ± 0.6
5608 EN300-82616_4_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)[C@H]5CCCNC5=O −8.2 ± 0.4
5609 EN300-92684_1_1_2 molecule Cc1c(cn(n1)C)[C@H]2C[C@H](ON2)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −8.2 ± 0.3
5610 EN300-7444121_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@H]([C@H](C56CCC6)O)O −8.2 ± 0.3
5611 MIC-UNK-5a93dd5f-1_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCC[C@H]5C4 −8.1 ± 0.4
5612 EN300-305996_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5COC(=O)N5 −8.1 ± 0.2
5613 JAG-UCB-706446eb-7_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@H]5CCCOC5 −8.1 ± 0.3
5614 EN300-76541_1_4_1 molecule CC[C@H](C)[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NS(=O)(=O)C −8.1 ± 0.4
5615 EN300-107047_1_1_1 molecule Cc1cc(=O)[nH]cc1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.3
5616 RAL-THA-c9f97604-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4[C@H]5CC[C@@H]3O5)Cl −8.1 ± 0.2
5617 EDJ-MED-d203f206-36_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@](C5)(C#N)C(=O)N −8.1 ± 0.2
5618 MAK-UNK-ffc90da7-6_1 molecule C[C@@H](C[NH2+]CCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −8.1 ± 0.3
5619 RAL-THA-8416115c-13_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ncn5 −8.1 ± 0.3
5620 EN300-6739162_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6[C@H](C5)OC(=O)N6 −8.1 ± 0.4
5621 EN300-233821_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@@H]6C[C@H]5C(=O)O6 −8.1 ± 0.3
5622 RAL-THA-2d450e86-32_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3ccc(cc3)C(F)(F)F −8.1 ± 0.3
5623 EN300-748753_1_1_1 molecule C[C@]12CN(C[C@H]1CS(=O)(=O)C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −8.1 ± 0.3
5624 DAR-DIA-6a508060-4_1 molecule COc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl −8.1 ± 0.3
5625 EN300-178288_2_4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@H]6C[C@]6(C5)O −8.1 ± 0.3
5626 VLA-UCB-1dbca3b4-14_1 molecule C[C@@]1(c2cc(ccc2OCC1=O)Cl)C(=O)Nc3cncc4c3cccc4 −8.1 ± 0.1
5627 ALF-EVA-0b412456-4_2 molecule CCc1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4 −8.1 ± 0.4
5628 MAK-UNK-8be7dca9-3_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3c4cc(ccc4OC[C@H]3C[NH3+])Cl −8.1 ± 0.4
5629 EN300-6744029_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccsc5n6cnnn6 −8.1 ± 0.4
5630 EN300-304662_2_1_1 molecule Cc1nnc(o1)CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.3
5631 EN300-7470991_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H](C[C@H]5CO)CO −8.1 ± 0.3
5632 EN300-315854_4_1_1 molecule C[C@@]1(CCNC(=O)C1)C(=O)NCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.3
5633 LEE-CAM-7ab9b158-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCc5[nH]c(=O)c6c(n5)CCOC6 −8.1 ± 0.3
5634 EN300-862094_2_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC[C@H]5C(=O)N −8.1 ± 0.3
5635 MIC-UNK-bcd487e9-8_1 molecule c1ccc2c(c1)cncc2NC(=O)N(Cc3[nH]ncn3)c4cccc(c4)Cl −8.1 ± 0.4
5636 EN300-6766760_4_1_1 molecule CCn1cnnc1C(=O)NCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.4
5637 EN300-1266218_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5c6c(=O)[nH]cnc6n[nH]5 −8.1 ± 0.4
5638 EN300-51411_1_1_1 molecule C[n+]1cc(c[nH]1)CCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.3
5639 EN300-393148_4_1_1 molecule C[N@]1[C@@H](CCS1(=O)=O)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.4
5640 EN300-304695_3_1_1 molecule CN1CCCC[C@@H](C1=O)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.3
5641 EN300-51801_1_1_1 molecule CCC[C@@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)C −8.1 ± 0.2
5642 EN300-325729_2_1_1 molecule COC[C@@H]1COCCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.3
5643 KAD-UNI-80f122c8-4_2 molecule CCN1CC[NH+](CC1)C2CN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −8.1 ± 0.3
5644 ALP-POS-3b848b35-2_2 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4 −8.12 ± 0.10
5645 MAT-POS-f9802937-6_1 molecule CNC(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.1 ± 0.2
5646 EN300-48902_2_2_1 molecule CNC(=O)[C@H]1CCCN1C(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.4
5647 EN300-146491_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@H]5CCCC(=O)N5 −8.1 ± 0.3
5648 EN300-316258_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)COCc5cc[nH]c(=O)c5 −8.1 ± 0.2
5649 MAT-POS-e9e99895-6_1 molecule C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)CN4CCN(C4=O)C5CC5 −8.1 ± 0.5
5650 EN300-1091496_2_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC[N@@]6[C@H](C5)CCS6(=O)=O −8.1 ± 0.3
5651 EN300-41863_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5c[nH]nc5 −8.1 ± 0.2
5652 EN300-179352_1_1_1 molecule CNC(=O)[C@@H](CNC(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −8.1 ± 0.3
5653 MAK-UNK-ffc90da7-2_4 molecule c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@H]([C@@H]3O)Cl −8.1 ± 0.3
5654 MIC-UNK-5a93dd5f-1_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@@H]5C4 −8.1 ± 0.4
5655 RAL-THA-8416115c-9_4 molecule CN(C)C(=O)CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −8.1 ± 0.4
5656 ALP-UNI-3496895b-15_6 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@H]5C[C@@H]6[C@H]5C[C@H](C6)C(=O)N −8.1 ± 0.3
5657 EN300-75342_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)CCn5ccnc5 −8.1 ± 0.3
5658 EN300-75342_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)CCn5ccnc5 −8.1 ± 0.3
5659 EN300-120920_4_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCO[C@@H]5CCC(=O)NC5=O −8.1 ± 0.3
5660 EDG-MED-971238d3-7_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC[NH3+] −8.1 ± 0.2
5661 EN300-68225_2_1_1 molecule CC(C)(CNC(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −8.1 ± 0.2
5662 LON-WEI-5e7d1b3e-53_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC[N@@H+](C3)Cc4ccccc4F −8.1 ± 0.6
5663 EN300-741926_2_4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC[C@H]([C@H](C5)F)O −8.1 ± 0.4
5664 EN300-325738_1_1_1 molecule CN1[C@@H](CCCC1=O)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.3
5665 EDJ-MED-e4b030d8-1_1 molecule C[C@@]1(c2cc(ccc2OCC1=O)Cl)C(=O)Nc3cncc4c3cccc4 −8.1 ± 0.1
5666 EN300-125874_1_1_1 molecule Cn1cnnc1N(C)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.3
5667 EN300-2008240_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C5CC(C5)n6ccnn6 −8.1 ± 0.4
5668 EN300-217107_4_4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)[C@H]5CC[C@H]5C(=O)N −8.1 ± 0.4
5669 EN300-6526690_2_1_1 molecule C[C@H](c1nc([nH]n1)CNC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −8.1 ± 0.3
5670 PET-UNK-b87f07d0-3_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)CCCNC(=O)C(F)(F)F −8.1 ± 0.4
5671 EDG-MED-90036822-42_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5CC(C5)[NH+]6CC(C6)O −8.1 ± 0.3
5672 MIC-UNK-5a93dd5f-2_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCCC[C@H]5C4 −8.1 ± 0.4
5673 MIC-UNK-cdc2493e-3_1 molecule c1ccc(cc1)CCN(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −8.1 ± 0.4
5674 EDJ-MED-ee07cf00-6_3 molecule Cn1cc(cn1)C2=NO[C@@H](C2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.5
5675 EN300-184355_2_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC[C@H](C(=O)N)O −8.1 ± 0.3
5676 EN300-7355737_4_1_2 molecule CN1C=C([C@@H](N1)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)N −8.1 ± 0.3
5677 EN300-649738_1_1_1 molecule Cc1c(n(nn1)C)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.2
5678 EN300-70092_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H](C5)C(=O)N −8.1 ± 0.4
5679 EN300-25572_2_2_1 molecule C[C@H]1CN(CCO1)C(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.3
5680 EN300-62857_1_1_1 molecule COCCS(=O)(=O)CCCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.1 ± 0.4
5681 EDJ-MED-d203f206-12_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5nc([nH]n5)CO −8.1 ± 0.2
5682 DAR-DIA-0d514e7d-17_1 molecule C[C@H]1COc2c(cc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)c5cc(cc(c5)F)F −8.1 ± 0.2
5683 RAL-THA-2d450e86-30_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cnc3)Cl −8.1 ± 0.3
5684 EN300-378316_4_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCc5[nH]nc6[n+]5cc[nH]c6=O −8.1 ± 0.6
5685 MAT-POS-e9e99895-2_4 molecule CC(C)[N@H+]1CCO[C@H](C1)C(=O)N[C@@](C)(c2ccc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −8.1 ± 0.4
5686 MAT-POS-de59a476-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)O −8.1 ± 0.3
5687 EN300-257785_2_1_1 molecule CC1(CN(C1)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C(=O)N −8.1 ± 0.3
5688 EN300-120920_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)O[C@@H]5CCC(=O)NC5=O −8.1 ± 0.2
5689 EN300-160080_2_1_3 molecule CS(=O)(=O)[C@@H]1NN[C@H](S1)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.3
5690 MAK-UNK-c749d764-1_6 molecule c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@@H]([C@H]3O)C4CC4 −8.1 ± 0.3
5691 EN300-862094_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC[C@@H]5C(=O)N −8.1 ± 0.3
5692 EN300-77265_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NCc5cc(=O)c(co5)[O-] −8.1 ± 0.3
5693 EN300-51350_2_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5CCc6nncn6C5 −8.1 ± 0.3
5694 ADA-UCB-dc2b944c-8_1 molecule c1cc2c(cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)c(c1)Cl −8.08 ± 0.06
5695 EDJ-MED-ee07cf00-14_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c(=O)n5c(n4)CCC5 −8.1 ± 0.5
5696 EN300-137786_3_1_1 molecule C[C@@H]1CCCN(C1)C(=O)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.1 ± 0.3
5697 EN300-249222_1_2_1 molecule CC[C@H](C(=O)NC)NC(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.1 ± 0.3
5698 EDG-MED-ba1ac7b9-31_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)[C@@H]6CCCOC6 −8.1 ± 0.4
5699 JOH-UNI-ee5ed7c8-1_1 molecule C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −8.1 ± 0.3
5700 EN300-183001_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NCCC#N −8.1 ± 0.2
Last updated 2021-02-17T18:02:40.003401+00:00
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