| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 601 |
ROB-UNI-daaf9793-3_1
|
|
c1ccc2c(c1)cc(cc2O)NC(=O)Cc3cccc(c3)Cl |
−4.56
± 0.08
|
| 602 |
BAR-COM-ebf5acce-7_1
|
|
Cc1ccncc1N(CNc2ncco2)C(=O)Cc3cccc(c3)Cl |
−4.6
± 0.1
|
| 603 |
BAR-COM-ebf5acce-8_1
|
|
Cc1ccncc1N(c2c(nco2)CO)C(=O)Cc3cccc(c3)Cl |
−4.5
± 0.2
|
| 604 |
BAR-COM-ebf5acce-5_1
|
|
Cc1ccncc1N(c2c(cn[nH]2)OC)C(=O)Cc3cccc(c3)Cl |
−4.5
± 0.2
|
| 605 |
JOH-UNI-3fc3434e-12_1
|
|
CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−4.5
± 0.1
|
| 606 |
JOH-UNI-a38a7bdd-9_3
|
|
Cc1ccncc1N(C[C@@H]2C[C@H]2F)C(=O)Cc3cccc(c3)Cl |
−4.5
± 0.1
|
| 607 |
MIC-UNK-d36ab305-4_1
|
|
CN(C)c1ccc(cc1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.5
± 0.1
|
| 608 |
JAN-GHE-d851b096-1_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)NC(=O)C=C |
−4.5
± 0.1
|
| 609 |
EDJ-MED-ee07cf00-13_1
|
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.5
± 0.2
|
| 610 |
MAK-UNK-f203cb68-5_1
|
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2c3ccncc3NC(=O)C)Cl |
−4.5
± 0.2
|
| 611 |
MAK-UNK-f203cb68-2_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cc3ccncc3NC(=O)C |
−4.4
± 0.2
|
| 612 |
JOH-UNI-a38a7bdd-9_2
|
|
Cc1ccncc1N(C[C@H]2C[C@@H]2F)C(=O)Cc3cccc(c3)Cl |
−4.4
± 0.1
|
| 613 |
DAR-DIA-076fb6ea-16_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)N=C=S |
−4.32
± 0.10
|
| 614 |
RUB-POS-1325a9ea-21_1
|
|
c1ccc2c(c1)CS(=O)(=O)C[C@@H]2NC(=O)Cc3cccc(c3)Cl |
−4.3
± 0.2
|
| 615 |
JOH-UNI-3fc3434e-10_1
|
|
CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−4.3
± 0.1
|
| 616 |
MAK-UNK-ffc90da7-7_3
|
|
CC(C)OC[C@@H]([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C |
−4.3
± 0.3
|
| 617 |
DAR-DIA-56cf811e-6_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(F)(F)F |
−4.3
± 0.1
|
| 618 |
TRY-UNI-714a760b-15_1
|
|
Cc1c(cncc1NC(=O)[C@@H](C)c2cccc(c2)Cl)N |
−4.27
± 0.09
|
| 619 |
EDJ-MED-ee07cf00-4_2
|
|
C[C@H](C(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 |
−4.27
± 0.09
|
| 620 |
PET-UNK-bbe8d7ff-2_1
|
|
Cc1ccncc1N(CC#N)C(=O)Cc2cccc(c2)Cl |
−4.2
± 0.1
|
| 621 |
MAK-UNK-f203cb68-11_1
|
|
Cc1ccnc(c1NC(=O)[C@@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−4.2
± 0.2
|
| 622 |
JAN-GHE-83b26c96-2_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C |
−4.22
± 0.10
|
| 623 |
JOH-UNI-a38a7bdd-7_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)[C@@H]3C[C@@H]3C(F)(F)F |
−4.2
± 0.2
|
| 624 |
DAR-DIA-076fb6ea-2_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C |
−4.2
± 0.1
|
| 625 |
EDJ-MED-6e43a462-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2nccc3 |
−4.2
± 0.1
|
| 626 |
MAK-UNK-f203cb68-13_2
|
|
Cc1c(cncc1NC(=O)[C@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−4.1
± 0.1
|
| 627 |
MAK-UNK-ffc90da7-5_2
|
|
C[C@](CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C4CC4 |
−4.1
± 0.1
|
| 628 |
ALP-POS-3b848b35-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl |
−4.1
± 0.1
|
| 629 |
JOH-UNI-ee5ed7c8-8_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N |
−4.05
± 0.09
|
| 630 |
MAK-UNK-c749d764-32_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3CO)Cl |
−4.03
± 0.09
|
| 631 |
BEN-DND-1e24cf73-5_1
|
|
c1ccc(c(c1)n2cncc2NC(=O)Cc3cccc(c3)Cl)F |
−3.98
± 0.10
|
| 632 |
JOH-UNI-a38a7bdd-4_1
|
|
Cc1ccncc1N(CC(F)(F)F)C(=O)Cc2cccc(c2)Cl |
−4.0
± 0.1
|
| 633 |
JOH-UNI-a38a7bdd-9_1
|
|
Cc1ccncc1N(C[C@@H]2C[C@@H]2F)C(=O)Cc3cccc(c3)Cl |
−4.0
± 0.1
|
| 634 |
MAK-UNK-f203cb68-20_2
|
|
Cc1ccncc1NC(=O)c2c(c(ccn2)C)NC(=O)[C@H](C)c3cccc(c3)Cl |
−4.0
± 0.1
|
| 635 |
JOH-UNI-ee5ed7c8-10_1
|
|
CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−3.9
± 0.1
|
| 636 |
JOH-UNI-a38a7bdd-8_1
|
|
Cc1ccncc1N(C[C@@H]2C[C@@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−3.9
± 0.1
|
| 637 |
EDJ-MED-ee07cf00-7_1
|
|
Cc1c(c(=O)ccn1CC(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4)[O-] |
−3.9
± 0.2
|
| 638 |
NAU-LAT-a5c7d7cb-11_1
|
|
Cn1c2ccccc2c(n1)NC(=O)Cc3cccc(c3)Cl |
−3.86
± 0.09
|
| 639 |
BAR-COM-ebf5acce-14_1
|
|
Cc1ccncc1N(CCn2cccn2)C(=O)Cc3cccc(c3)Cl |
−3.9
± 0.1
|
| 640 |
EDJ-MED-6e43a462-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cccn3 |
−3.9
± 0.1
|
| 641 |
MIC-UNK-8373f97b-5_8
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCC[C@H]3NC2=O |
−3.8
± 0.1
|
| 642 |
EDJ-MED-cf4b0d25-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CCCO4 |
−3.75
± 0.08
|
| 643 |
RUB-POS-1325a9ea-24_2
|
|
CC1([C@H](c2ccccc2N1)NC(=O)Cc3cccc(c3)Cl)C |
−3.7
± 0.1
|
| 644 |
JOH-UNI-a38a7bdd-8_2
|
|
Cc1ccncc1N(C[C@H]2C[C@@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−3.7
± 0.1
|
| 645 |
MAK-UNK-f203cb68-20_1
|
|
Cc1ccncc1NC(=O)c2c(c(ccn2)C)NC(=O)[C@@H](C)c3cccc(c3)Cl |
−3.6
± 0.1
|
| 646 |
MAT-POS-1e5f28a7-1_2
|
|
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)C(=O)OC |
−3.63
± 0.06
|
| 647 |
JOH-UNI-ee5ed7c8-9_1
|
|
CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl |
−3.5
± 0.1
|
| 648 |
RUB-POS-1325a9ea-24_1
|
|
CC1([C@@H](c2ccccc2N1)NC(=O)Cc3cccc(c3)Cl)C |
−3.4
± 0.1
|
| 649 |
EDJ-MED-50fe53e8-4_1
|
|
c1ccn2c(c1)c[nH+]c2NC(=O)Cc3cccc(c3)Cl |
−3.4
± 0.1
|
| 650 |
BAR-COM-ebf5acce-9_1
|
|
Cc1ccncc1N(C[C@@]2(C[C@@]2(C)[NH3+])C)C(=O)Cc3cccc(c3)Cl |
−3.4
± 0.1
|
| 651 |
MAT-POS-f7918075-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 |
−3.36
± 0.08
|
| 652 |
JOH-UNI-3fc3434e-13_1
|
|
CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−3.3
± 0.2
|
| 653 |
VLA-UCB-05e51b3f-17_1
|
|
CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−3.3
± 0.1
|
| 654 |
EDJ-MED-6e43a462-3_1
|
|
COc1cccc2n1c(c[nH+]2)NC(=O)Cc3cccc(c3)Cl |
−3.3
± 0.1
|
| 655 |
MAK-UNK-f203cb68-14_2
|
|
Cc1ccncc1NC(=O)c2c(cccc2Cl)[C@H](C)C(=O)Nc3cnccc3C |
−3.2
± 0.3
|
| 656 |
MIC-UNK-5a93dd5f-12_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@]4CC[C@@H](C4)[NH+]5CCCCC5 |
−3.2
± 0.1
|
| 657 |
JAN-GHE-83b26c96-16_1
|
|
CCCN(c1cccnc1)C(=O)Cc2cccc(c2)Cl |
−3.2
± 0.1
|
| 658 |
EDJ-MED-c8e7a002-16_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cnccc3[nH]n2 |
−3.18
± 0.10
|
| 659 |
JOH-UNI-3fc3434e-9_1
|
|
CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl |
−3.1
± 0.1
|
| 660 |
BEN-DND-02317c5c-9_1
|
|
c1ccn2c(c1)c[nH+]c2NC(=O)Cc3cccc(c3)Cl |
−3.1
± 0.1
|
| 661 |
JOH-UNI-a38a7bdd-8_4
|
|
Cc1ccncc1N(C[C@H]2C[C@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−3.1
± 0.1
|
| 662 |
AGN-NEW-cce853d0-2_1
|
|
Cc1c(cccn1)NC(=O)Cc2cccc(c2NC(=O)C=C)Cl |
−3.1
± 0.2
|
| 663 |
EDJ-MED-49816e9b-3_1
|
|
Cc1cnn(c1NC(=O)Cc2cccc(c2)Cl)C |
−3.0
± 0.1
|
| 664 |
BAR-COM-ebf5acce-1_1
|
|
Cc1ccncc1N(CC2(CC2)O)C(=O)Cc3cccc(c3)Cl |
−3.0
± 0.1
|
| 665 |
NAU-LAT-a5c7d7cb-6_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cc[nH]c(=O)c3 |
−3.0
± 0.2
|
| 666 |
JIN-POS-6dc588a4-5_1
|
|
c1ccc2c(c1)c(c[nH]2)NC(=O)Cc3cccc(c3)Cl |
−2.89
± 0.08
|
| 667 |
PET-UNK-f4e47ebd-1_1
|
|
COc1cc2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 |
−2.83
± 0.09
|
| 668 |
MAK-UNK-ffc90da7-7_2
|
|
CC(C)OC[C@H]([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C |
−2.8
± 0.3
|
| 669 |
MIC-UNK-c66144cb-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl |
−2.7
± 0.1
|
| 670 |
MIC-UNK-5a93dd5f-1_5
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCC[C@H]5C4 |
−2.6
± 0.1
|
| 671 |
MIC-UNK-5a93dd5f-9_4
|
|
CN(C)[C@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−2.6
± 0.1
|
| 672 |
EDJ-MED-c8e7a002-11_1
|
|
c1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl |
−2.52
± 0.08
|
| 673 |
EDJ-MED-c8e7a002-10_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3ccc(cc3[nH]n2)F |
−2.46
± 0.09
|
| 674 |
BAR-COM-0f94fc3d-38_1
|
|
CC[C@@](c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O |
−2.42
± 0.09
|
| 675 |
MIC-UNK-c66144cb-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CCc3ccc(cc3)F)c4cccc(c4)Cl |
−2.3
± 0.1
|
| 676 |
BAR-COM-ebf5acce-6_1
|
|
Cc1ccncc1N(C[C@@H](C(C)(C)O)[NH3+])C(=O)Cc2cccc(c2)Cl |
−2.3
± 0.2
|
| 677 |
NAU-LAT-a5c7d7cb-10_1
|
|
c1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl |
−2.22
± 0.09
|
| 678 |
MIC-UNK-5a93dd5f-12_8
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@]4CC[C@H](C4)[NH+]5CCCCC5 |
−1.8
± 0.2
|
| 679 |
ADA-UCB-6c2cb422-10_1
|
|
COc1ccccc1C[NH2+][C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 |
−1.7
± 0.2
|
| 680 |
MIC-UNK-5a93dd5f-9_3
|
|
CN(C)[C@@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−1.7
± 0.2
|
| 681 |
MIC-UNK-c66144cb-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CCc3cccc(c3)F)c4cccc(c4)Cl |
−1.6
± 0.1
|
| 682 |
BAR-COM-ebf5acce-12_1
|
|
Cc1ccncc1N(CNc2ccon2)C(=O)Cc3cccc(c3)Cl |
−1.5
± 0.1
|
| 683 |
EDJ-MED-c8e7a002-9_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3[nH]n2)F |
−1.34
± 0.09
|
| 684 |
MAK-UNK-ffc90da7-4_1
|
|
C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−1.0
± 0.2
|
| 685 |
MAK-UNK-c749d764-6_1
|
|
C[C@@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−1.0
± 0.2
|
| 686 |
MAK-UNK-c749d764-22_3
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−0.9
± 0.2
|
| 687 |
MAK-UNK-ffc90da7-7_1
|
|
CC(C)OC[C@@H]([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C |
−0.8
± 0.2
|
| 688 |
JAN-GHE-83b26c96-9_2
|
|
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)C(C)C |
−0.53
± 0.09
|
| 689 |
MAK-UNK-ffc90da7-1_2
|
|
C[C@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−0.4
± 0.2
|
| 690 |
MAK-UNK-ffc90da7-4_3
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−0.2
± 0.2
|
| 691 |
MAK-UNK-f203cb68-9_2
|
|
Cc1ccncc1NC(=O)[C@](C)(c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−0.2
± 0.1
|
| 692 |
JOH-UNI-3fc3434e-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CC#N)c3cccc(c3)Cl |
−0.0
± 0.1
|
| 693 |
MAK-UNK-f203cb68-21_1
|
|
Cc1ccncc1NC(=O)c2cc(c(cn2)NC(=O)[C@@H](C)c3cccc(c3)Cl)C |
0.0
± 0.1
|
| 694 |
MAK-UNK-ffc90da7-1_1
|
|
C[C@@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
0.4
± 0.2
|
| 695 |
MIC-UNK-5a93dd5f-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@H]5C4 |
0.4
± 0.2
|
| 696 |
JAN-GHE-83b26c96-2_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C |
0.4
± 0.1
|
| 697 |
ADA-UNI-f8e79267-11_1
|
|
C[NH2+]CC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
0.4
± 0.1
|
| 698 |
NAU-LAT-a5c7d7cb-2_1
|
|
CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
0.4
± 0.1
|
| 699 |
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
± 0.2
|
| 700 |
MAK-UNK-c749d764-22_1
|
|
C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
0.5
± 0.2
|