Microstates

Showing 2601 through 2700 of 5077
Rank Microstate SMILES ΔG / kcal M-1
2601 EDJ-MED-015fb6b4-3_1 molecule CNC(=O)CN1C[C@@H](c2cc(c(cc2C1=O)F)Cl)C(=O)Nc3cncc4c3cccc4 −6.3 ± 0.3
2602 MAT-POS-c7771779-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CC(=O)Nc4c3cc(cc4)Cl)O −6.32 ± 0.10
2603 MAT-POS-afd4d4fd-2_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(n3)Cl −6.32 ± 0.09
2604 MIC-UNK-bcd487e9-3_1 molecule c1ccc2c(c1)cncc2NC(=O)N(CC3CCCC3)c4cccc(c4)Cl −6.3 ± 0.4
2605 JOH-UNI-6fede743-2_1 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C(F)F −6.3 ± 0.4
2606 ALP-UNI-dbb9503d-2_1 molecule CO[C@@]1(CCCN(C1=O)c2cncc3c2cccc3)c4cccc(c4)Cl −6.3 ± 0.2
2607 MAT-POS-61f37a1a-1_2 molecule CC(C)(C)OC(=O)N[C@H](CCO)C[NH2+]C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.32 ± 0.09
2608 ALP-POS-67d5babe-1_12 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC[N@H+]5CC[C@@H]6CS(=O)(=O)C[C@H]6C5 −6.3 ± 0.2
2609 MAT-POS-4223bc15-28_2 molecule COCC[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −6.32 ± 0.10
2610 KAD-UNI-877d7bed-15_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCC(=O)Nc5cnccn5)Cl −6.3 ± 0.2
2611 EDJ-MED-923a35c2-3_4 molecule C[C@]1(C[N@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −6.32 ± 0.09
2612 PET-UNK-d61f3ea6-2_1 molecule CC(C)(C)S(=O)(=O)[N@@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −6.3 ± 0.2
2613 EDG-MED-971238d3-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCO −6.3 ± 0.4
2614 ALP-UNI-8e43a71e-5_12 molecule C[C@H]1C[N@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −6.31 ± 0.10
2615 EDG-MED-ba1ac7b9-18_2 molecule C[C@H]1Cn2c(ccn2)CN1C(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.31 ± 0.06
2616 EDG-MED-90036822-86_1 molecule CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.3 ± 0.3
2617 PET-UNK-162c14b2-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)CC#N −6.3 ± 0.2
2618 MAT-POS-24589f88-15_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5ccc(cc5)N6CCNC(=O)C6 −6.31 ± 0.09
2619 KAD-UNI-cb0f2bbc-19_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5cc6c(nc5)OCC(=O)N6 −6.3 ± 0.2
2620 LON-WEI-5e7d1b3e-31_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccsc3 −6.3 ± 0.4
2621 MAT-POS-fce787c2-11_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](CO)c3ccc(c(c3)Cl)Cl −6.31 ± 0.09
2622 PET-UNK-03fd2068-2_1 molecule c1cc2c(cc1F)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl −6.3 ± 0.3
2623 MAT-POS-ec6d90b7-4_1 molecule CO[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F −6.30 ± 0.10
2624 EDG-MED-ba1ac7b9-17_2 molecule Cn1ccnc1CN(C2CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.30 ± 0.06
2625 ALP-POS-347519b5-1_17 molecule CS(=O)(=O)[N@@]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2[C@@H](C1)C(=O)Nc4cncc5c4cccc5 −6.30 ± 0.07
2626 ALP-UNI-3496895b-9_2 molecule C[N@@](C1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −6.3 ± 0.3
2627 MIC-UNK-a28eba03-1_2 molecule CC1(CN(CC[N@H+]1C)C(=O)Cc2cncc3c2cccc3)C −6.3 ± 0.5
2628 MAT-POS-9db1e783-3_1 molecule COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)[C@H]3CCOc4c3cc(cc4)Cl −6.29 ± 0.09
2629 MAT-POS-281d2ee9-3_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)c4n[n-]nn4 −6.29 ± 0.10
2630 JOH-UNI-3fc3434e-7_1 molecule CN(c1cncc2c1cccc2)C(=O)[C@@H](CC#N)c3cccc(c3)Cl −6.3 ± 0.5
2631 MAT-POS-11ebe265-1_1 molecule c1cc2cncc(c2cc1F)N3C(=O)[C@@]4(c5cc(ccc5NC4=O)Cl)NC3=O −6.3 ± 0.2
2632 ALP-POS-6d96567b-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3ccc(c4)Cl)C[NH2+]Cc5c[nH]c(=O)[nH]c5=O −6.3 ± 0.5
2633 RAL-THA-05e671eb-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4)Cl)Cl −6.3 ± 0.4
2634 KAD-UNI-b13decd3-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5ccc(c(c5)F)S(=O)(=O)N −6.3 ± 0.1
2635 RAL-THA-e002e396-13_2 molecule c1ccc(cc1)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −6.3 ± 0.2
2636 KAD-UNI-8a629cb0-41_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C5(CCS(=O)(=O)CC5)C#N −6.3 ± 0.5
2637 MAK-UNK-c749d764-21_1 molecule CCCCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F −6.3 ± 0.5
2638 EDG-MED-ba1ac7b9-14_6 molecule C[N@]1CCN(C[C@@H]1C#N)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −6.3 ± 0.3
2639 MIC-UNK-89b52b17-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]34c5cc(ccc5OC[C@@H]3OCO4)Cl −6.3 ± 0.2
2640 EDJ-MED-1981ceba-5_4 molecule C[NH+]1CCN(CC1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −6.3 ± 0.3
2641 MIC-UNK-06e5f114-4_3 molecule CS(=O)(=O)[N@@]1CC[C@H](C1)[NH2+]Cc2ccc(cc2CC(=O)Nc3cncc4c3cccc4)Cl −6.3 ± 0.4
2642 MAK-UNK-c749d764-19_3 molecule c1ccc2c(c1)cncc2N(C[NH3+])C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F −6.3 ± 0.4
2643 LON-WEI-5e7d1b3e-54_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC(CC3)Cc4ccccc4 −6.3 ± 0.3
2644 MIC-UNK-ea4eb352-5_2 molecule CO[C@]1(CCS(=O)(=O)c2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −6.3 ± 0.2
2645 RAL-THA-2d450e86-37_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3ccccc3F −6.28 ± 0.10
2646 MAT-POS-24589f88-3_1 molecule CS(=O)(=O)[N@@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −6.28 ± 0.10
2647 EDJ-MED-1b5395f9-4_3 molecule CS(=O)(=O)[N@@]1Cc2cc(c(cc2[C@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl)Cl −6.3 ± 0.3
2648 MIC-UNK-5a93dd5f-5_4 molecule CC(=O)N[C@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.3 ± 0.1
2649 MAK-UNK-c749d764-31_2 molecule CC/C=C(/c1cncc2c1cccc2)\C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F −6.3 ± 0.4
2650 ALF-EVA-650655fc-4_3 molecule C[N@@H+]1CC[C@H](C1)CCN(c2cc(cc(c2)Cl)O[C@@H]3CC(=O)N3)C(=O)Nc4cncc5c4cccc5 −6.27 ± 0.09
2651 EDJ-MED-4c7486ba-1_1 molecule C[NH+](C)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.3 ± 0.4
2652 EDG-MED-4c68219f-18_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N5CCC(CC5)C(=O)[O-] −6.3 ± 0.6
2653 PET-UNK-1320d94d-15_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3ccc(c(c3)Cl)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 −6.3 ± 0.3
2654 EDJ-MED-670ad2ee-8_2 molecule CN(C)S(=O)(=O)[N@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl −6.3 ± 0.1
2655 MAK-UNK-c749d764-28_6 molecule c1ccc2c(c1)cncc2N(C=O)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F −6.3 ± 0.3
2656 EDJ-MED-841e0cf0-6_4 molecule CN(C)S(=O)(=O)[N@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl −6.3 ± 0.2
2657 EDJ-MED-ee07cf00-6_3 molecule Cn1cc(cn1)C2=NO[C@@H](C2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −6.27 ± 0.07
2658 MAT-POS-4223bc15-11_11 molecule C[C@@H]1CC[N@](C1)S(=O)(=O)[N@@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −6.27 ± 0.10
2659 MAT-POS-932d1078-5_1 molecule COC[C@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −6.27 ± 0.10
2660 MAT-POS-24589f88-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5ccc(c(c5)F)S(=O)(=O)N −6.26 ± 0.09
2661 DAR-DIA-5ff57136-16_1 molecule C[C@@H](C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −6.3 ± 0.3
2662 RAL-THA-1d44ff04-4_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C(=O)N −6.3 ± 0.4
2663 BEN-DND-d1eb1f41-18_1 molecule c1ccc2c(c1)cncc2NC(=S)[C@@H]3CCOc4c3cc(c(c4)F)Cl −6.3 ± 0.4
2664 RAL-THA-8416115c-4_4 molecule CCCN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.3 ± 0.5
2665 BEN-DND-a7517465-3_1 molecule c1cc2cncc(c2c(c1)Cl)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −6.3 ± 0.3
2666 RAL-THA-8416115c-13_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ncn5 −6.26 ± 0.09
2667 EDJ-MED-4c7486ba-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cn[nH]c5S(=O)(=O)N −6.3 ± 0.4
2668 MAT-POS-d8472c4f-3_1 molecule CO[C@@]1(CCNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.3 ± 0.2
2669 EDJ-MED-009f762b-1_1 molecule Cn1ccc(n1)C[N@@H+]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl −6.3 ± 0.2
2670 ALP-POS-fe871b40-10_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(c(c4)F)Cl −6.3 ± 0.1
2671 EDJ-MED-1981ceba-2_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCC5 −6.3 ± 0.3
2672 EDJ-MED-f893e2a1-8_1 molecule CC[NH2+]C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.3 ± 0.2
2673 EDJ-MED-7320d5d2-1_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@@H]4CC(=O)N4 −6.3 ± 0.2
2674 VLA-UNK-3a43cd95-2_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(COc5c4cc(c(c5)F)Cl)NC3=O −6.3 ± 0.2
2675 MAT-POS-5f1400cf-1_2 molecule Cn1cc(cn1)N2CC[C@@H](C2)C[NH2+]C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.25 ± 0.10
2676 MAK-UNK-c749d764-26_1 molecule c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCCC[C@@H]([C@@H]3O)Cl −6.3 ± 0.6
2677 MAT-POS-24589f88-11_8 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC[C@H](O5)C(=O)N6CCCC6 −6.25 ± 0.09
2678 ED_-GRI-5b13fbe2-66_1 molecule C[N@@H+]1CCO[C@@H](C1)c2ncc(cn2)CO[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.3 ± 0.4
2679 ALP-POS-93b3621f-3_2 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)C(F)(F)F −6.2 ± 0.2
2680 MAK-UNK-c749d764-26_2 molecule c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCCC[C@@H]([C@@H]3O)Cl −6.2 ± 0.4
2681 ALP-UNI-8e43a71e-15_16 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 −6.2 ± 0.4
2682 ROB-UNI-611831f5-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(cn4)Cl −6.2 ± 0.1
2683 EDG-MED-90036822-81_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H](CC5C[NH2+]C5)F −6.2 ± 0.4
2684 VLA-UNK-9a7dc93f-7_2 molecule CO[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −6.2 ± 0.2
2685 ALP-UNI-3735e77e-1_1 molecule c1ccc2c(c1)cncc2N3CCC[C@@H](C3=O)c4ccc(c(c4)Cl)Cl −6.25 ± 0.10
2686 MAT-POS-4223bc15-32_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)c5[nH]ccn5 −6.2 ± 0.2
2687 PET-UNK-9b23ef84-12_1 molecule CO[C@]1(CN(Cc2c1cc(cc2)Cl)c3ncon3)C(=O)Nc4cncc5c4cccc5 −6.2 ± 0.2
2688 RAL-THA-8416115c-1_3 molecule c1ccc(cc1)CN2CC[C@H](c3c2ccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −6.25 ± 0.10
2689 EDG-MED-5d232de5-8_1 molecule c1ccc2c(c1)cncc2N3CC[C@H](C3=O)c4cccc(c4)Cl −6.24 ± 0.10
2690 VLA-UCB-05e51b3f-13_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 −6.2 ± 0.2
2691 DAR-DIA-0587064e-14_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4OCC5CC5)Cl −6.24 ± 0.07
2692 ALP-POS-f1807566-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CNC(=O)c4c3cc(cc4F)F −6.2 ± 0.2
2693 ALP-POS-f1807566-3_1 molecule CO[C@@]1(CNC(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.2 ± 0.3
2694 ALP-UNI-8e43a71e-7_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)CCC#N −6.24 ± 0.10
2695 MAK-UNK-c749d764-12_8 molecule c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@H]([C@H]3O)Cl −6.2 ± 0.4
2696 ALP-POS-347519b5-2_40 molecule CO[C@]1(C[N@](C[C@H]2[C@@H]1[C@@H]3CC[C@H]2C3)S(=O)(=O)C)C(=O)Nc4cncc5c4cccc5 −6.2 ± 0.3
2697 RAL-THA-4aa06b95-6_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)CCO −6.2 ± 0.3
2698 ALP-UNI-8e43a71e-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)CC(CO)(F)F −6.24 ± 0.09
2699 MAK-UNK-c749d764-20_7 molecule CCCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F −6.2 ± 0.2
2700 EDG-MED-10fcb19e-4_2 molecule CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)O −6.2 ± 0.3
Last updated 2021-06-04T18:13:56.580002+00:00
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