| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 601 |
JOH-UNI-a38a7bdd-8_4
|
|
Cc1ccncc1N(C[C@H]2C[C@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−4.0
± 0.1
|
| 602 |
EDJ-MED-50fe53e8-4_1
|
|
c1ccn2c(c1)c[nH+]c2NC(=O)Cc3cccc(c3)Cl |
−3.9
± 0.1
|
| 603 |
JOH-UNI-a38a7bdd-9_2
|
|
Cc1ccncc1N(C[C@H]2C[C@@H]2F)C(=O)Cc3cccc(c3)Cl |
−3.9
± 0.1
|
| 604 |
MAK-UNK-f203cb68-11_2
|
|
Cc1ccnc(c1NC(=O)[C@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−3.8
± 0.1
|
| 605 |
EDJ-MED-c8e7a002-11_1
|
|
c1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl |
−3.66
± 0.10
|
| 606 |
MAT-POS-a13804f0-1_1
|
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−3.61
± 0.08
|
| 607 |
JOH-UNI-3fc3434e-9_1
|
|
CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl |
−3.6
± 0.1
|
| 608 |
EDJ-MED-c8e7a002-5_1
|
|
Cc1cc(nc2c1c(n[nH]2)NC(=O)Cc3cccc(c3)Cl)C(F)(F)F |
−3.6
± 0.1
|
| 609 |
EDJ-MED-50fe53e8-2_1
|
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl |
−3.55
± 0.08
|
| 610 |
MIC-UNK-c66144cb-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl |
−3.5
± 0.1
|
| 611 |
MIC-UNK-5a93dd5f-12_7
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@]4CC[C@H](C4)[NH+]5CCCCC5 |
−3.5
± 0.1
|
| 612 |
AGN-NEW-cce853d0-2_1
|
|
Cc1c(cccn1)NC(=O)Cc2cccc(c2NC(=O)C=C)Cl |
−3.4
± 0.2
|
| 613 |
EDJ-MED-6e43a462-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cccn3 |
−3.4
± 0.1
|
| 614 |
ALP-UNI-44c99a80-4_1
|
|
c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)Cc4cccc(c4)Cl |
−3.3
± 0.2
|
| 615 |
BEN-DND-02317c5c-9_1
|
|
c1ccn2c(c1)c[nH+]c2NC(=O)Cc3cccc(c3)Cl |
−3.2
± 0.1
|
| 616 |
MAK-UNK-f203cb68-14_2
|
|
Cc1ccncc1NC(=O)c2c(cccc2Cl)[C@H](C)C(=O)Nc3cnccc3C |
−3.2
± 0.2
|
| 617 |
RUB-POS-1325a9ea-24_1
|
|
CC1([C@@H](c2ccccc2N1)NC(=O)Cc3cccc(c3)Cl)C |
−3.1
± 0.1
|
| 618 |
JIN-POS-6dc588a4-5_1
|
|
c1ccc2c(c1)c(c[nH]2)NC(=O)Cc3cccc(c3)Cl |
−3.12
± 0.09
|
| 619 |
JOH-UNI-ee5ed7c8-9_1
|
|
CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl |
−3.1
± 0.1
|
| 620 |
MAK-UNK-f203cb68-20_1
|
|
Cc1ccncc1NC(=O)c2c(c(ccn2)C)NC(=O)[C@@H](C)c3cccc(c3)Cl |
−3.1
± 0.2
|
| 621 |
MIC-UNK-5a93dd5f-3_10
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@H]5C4 |
−3.0
± 0.2
|
| 622 |
MIC-UNK-5a93dd5f-8_2
|
|
C[NH+](C)C1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−2.9
± 0.2
|
| 623 |
JOH-UNI-ee5ed7c8-12_1
|
|
CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−2.9
± 0.2
|
| 624 |
MIC-UNK-5a93dd5f-5_7
|
|
CC(=O)N[C@@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−2.9
± 0.2
|
| 625 |
EDJ-MED-ee07cf00-7_1
|
|
Cc1c(c(=O)ccn1CC(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4)[O-] |
−2.8
± 0.2
|
| 626 |
ALP-POS-3b848b35-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl |
−2.8
± 0.2
|
| 627 |
RUB-POS-1325a9ea-24_2
|
|
CC1([C@H](c2ccccc2N1)NC(=O)Cc3cccc(c3)Cl)C |
−2.7
± 0.1
|
| 628 |
BAR-COM-ebf5acce-7_1
|
|
Cc1ccncc1N(CNc2ncco2)C(=O)Cc3cccc(c3)Cl |
−2.6
± 0.1
|
| 629 |
MAK-UNK-f203cb68-21_2
|
|
Cc1ccncc1NC(=O)c2cc(c(cn2)NC(=O)[C@H](C)c3cccc(c3)Cl)C |
−2.6
± 0.1
|
| 630 |
NAU-LAT-a5c7d7cb-10_1
|
|
c1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl |
−2.53
± 0.09
|
| 631 |
EDJ-MED-c8e7a002-9_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3[nH]n2)F |
−2.46
± 0.09
|
| 632 |
MAK-UNK-f203cb68-11_1
|
|
Cc1ccnc(c1NC(=O)[C@@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−2.5
± 0.2
|
| 633 |
ADA-UCB-6c2cb422-10_1
|
|
COc1ccccc1C[NH2+][C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 |
−2.4
± 0.2
|
| 634 |
EDJ-MED-6e43a462-3_1
|
|
COc1cccc2n1c(c[nH+]2)NC(=O)Cc3cccc(c3)Cl |
−2.0
± 0.1
|
| 635 |
MIC-UNK-5a93dd5f-2_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@@H]5C4 |
−1.9
± 0.1
|
| 636 |
MAK-UNK-c749d764-32_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3CO)Cl |
−1.76
± 0.10
|
| 637 |
MIC-UNK-5a93dd5f-12_8
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@]4CC[C@H](C4)[NH+]5CCCCC5 |
−1.5
± 0.2
|
| 638 |
MAK-UNK-f203cb68-5_1
|
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2c3ccncc3NC(=O)C)Cl |
−1.5
± 0.2
|
| 639 |
EDJ-MED-c8e7a002-10_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3ccc(cc3[nH]n2)F |
−1.32
± 0.10
|
| 640 |
MIC-UNK-c66144cb-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CCc3cccc(c3)F)c4cccc(c4)Cl |
−1.2
± 0.1
|
| 641 |
MIC-UNK-5a93dd5f-12_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@]4CC[C@@H](C4)[NH+]5CCCCC5 |
−0.8
± 0.1
|
| 642 |
MAK-UNK-ffc90da7-1_1
|
|
C[C@@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−0.8
± 0.2
|
| 643 |
MAK-UNK-c749d764-22_3
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−0.7
± 0.2
|
| 644 |
MAK-UNK-c749d764-6_1
|
|
C[C@@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−0.7
± 0.2
|
| 645 |
MAT-POS-d8472c4f-2_1
|
|
COC(=O)[C@H]1CC[C@H](O1)C[NH2+][C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−0.25
± 0.09
|
| 646 |
MIC-UNK-5a93dd5f-5_8
|
|
CC(=O)N[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−0.1
± 0.1
|
| 647 |
JOH-UNI-3fc3434e-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CC#N)c3cccc(c3)Cl |
−0.1
± 0.1
|
| 648 |
MAK-UNK-c749d764-22_1
|
|
C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−0.0
± 0.2
|
| 649 |
JAN-GHE-83b26c96-2_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C |
−0.0
± 0.1
|
| 650 |
MIC-UNK-5a93dd5f-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@H]5C4 |
0.0
± 0.2
|
| 651 |
MIC-UNK-5a93dd5f-3_6
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@H]5CCCC[C@@H]5C4 |
0.5
± 0.1
|
| 652 |
MIC-UNK-5a93dd5f-9_4
|
|
CN(C)[C@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
0.5
± 0.2
|
| 653 |
JOH-UNI-ee5ed7c8-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CC#N)c3cccc(c3)Cl |
0.6
± 0.1
|
| 654 |
MIC-UNK-5a93dd5f-1_6
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCC[C@H]5C4 |
0.7
± 0.1
|
| 655 |
MAK-UNK-ffc90da7-1_2
|
|
C[C@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
0.7
± 0.2
|
| 656 |
MAK-UNK-f203cb68-9_2
|
|
Cc1ccncc1NC(=O)[C@](C)(c2cccc(c2)Cl)c3ccncc3NC(=O)C |
0.7
± 0.1
|
| 657 |
JAN-GHE-83b26c96-9_2
|
|
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)C(C)C |
0.93
± 0.09
|
| 658 |
MIC-UNK-5a93dd5f-7_4
|
|
CC(=O)N(C)[C@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
1.1
± 0.2
|
| 659 |
MIC-UNK-5a93dd5f-10_1
|
|
CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
1.2
± 0.2
|
| 660 |
MIC-UNK-5a93dd5f-8_1
|
|
C[NH+](C)C1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
1.5
± 0.2
|
| 661 |
MIC-UNK-5a93dd5f-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@H]5C4 |
1.5
± 0.2
|
| 662 |
MAK-UNK-ffc90da7-4_3
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
1.5
± 0.2
|
| 663 |
MIC-UNK-5a93dd5f-9_2
|
|
CN(C)[C@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
1.5
± 0.1
|
| 664 |
MIC-UNK-5a93dd5f-3_14
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@H]5CCCC[C@H]5C4 |
1.6
± 0.2
|
| 665 |
MIC-UNK-5a93dd5f-7_3
|
|
CC(=O)N(C)[C@@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
1.6
± 0.2
|
| 666 |
MIC-UNK-5a93dd5f-5_3
|
|
CC(=O)N[C@@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
1.6
± 0.2
|
| 667 |
MAK-UNK-ffc90da7-4_4
|
|
C[C@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
1.7
± 0.2
|
| 668 |
MIC-UNK-5a93dd5f-1_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@@H]5C4 |
1.8
± 0.2
|
| 669 |
MIC-UNK-5a93dd5f-6_1
|
|
CC(=O)N(C)C1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
1.8
± 0.2
|
| 670 |
MIC-UNK-5a93dd5f-7_2
|
|
CC(=O)N(C)[C@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
1.9
± 0.2
|
| 671 |
MIC-UNK-5a93dd5f-9_3
|
|
CN(C)[C@@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
1.9
± 0.2
|
| 672 |
MAK-UNK-ffc90da7-4_2
|
|
C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
2.0
± 0.2
|
| 673 |
MIC-UNK-5a93dd5f-4_1
|
|
CC(=O)NC1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
2.2
± 0.2
|
| 674 |
MIC-UNK-5a93dd5f-2_6
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCCC[C@H]5C4 |
2.3
± 0.2
|
| 675 |
MAK-UNK-c749d764-22_2
|
|
C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
2.4
± 0.2
|
| 676 |
MIC-UNK-5a93dd5f-3_12
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@H]5C4 |
2.4
± 0.2
|
| 677 |
MAK-UNK-ffc90da7-7_1
|
|
CC(C)OC[C@@H]([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C |
2.5
± 0.3
|
| 678 |
MIC-UNK-5a93dd5f-11_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4CCC(CC4)[NH+]5CCCCC5 |
2.7
± 0.2
|
| 679 |
MAK-UNK-c749d764-6_2
|
|
C[C@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
2.7
± 0.2
|
| 680 |
MIC-UNK-5a93dd5f-5_1
|
|
CC(=O)N[C@@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
2.8
± 0.2
|
| 681 |
MIC-UNK-5a93dd5f-5_2
|
|
CC(=O)N[C@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
3.0
± 0.2
|
| 682 |
NIR-THE-590dedc7-1_1
|
|
CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
3.2
± 0.2
|
| 683 |
MIC-UNK-6ab519a7-1_1
|
|
CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
3.8
± 0.2
|
| 684 |
NAU-LAT-a5c7d7cb-2_1
|
|
CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
4.4
± 0.2
|
| 685 |
MIC-UNK-5a93dd5f-5_4
|
|
CC(=O)N[C@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
4.9
± 0.2
|
| 686 |
MIC-UNK-5a93dd5f-7_1
|
|
CC(=O)N(C)[C@@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
5.2
± 0.2
|