| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 601 |
EDJ-MED-33064c06-16_2
|
|
COC1(CC1)CNC(=O)C[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−7.0
± 0.4
|
| 602 |
PET-UNK-94036022-14_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl |
−7.0
± 0.3
|
| 603 |
MAT-POS-853c0ffa-5_1
|
|
c1cc2cncc(c2c(c1)Cl)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−7.0
± 0.1
|
| 604 |
EDJ-MED-40e596c8-1_1
|
|
CNS(=O)(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−6.9
± 0.7
|
| 605 |
EDJ-MED-40e596c8-1_1
|
|
CNS(=O)(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl |
−6.9
± 0.7
|
| 606 |
EDJ-MED-40e596c8-1_1
|
|
CNS(=O)(=O)C[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−6.9
± 0.7
|
| 607 |
MAT-POS-1d5ab790-1_1
|
|
c1cc2cncc(c2c(c1)Cl)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−6.9
± 0.1
|
| 608 |
VLA-UNK-3a43cd95-3_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(c(c5)F)Cl |
−6.9
± 0.2
|
| 609 |
PET-UNK-77d5678a-6_1
|
|
COC(=O)CN1C[C@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−6.9
± 0.2
|
| 610 |
EDJ-MED-33064c06-5_1
|
|
CN(C)C1(CC1)CNC(=O)CN2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−6.8
± 0.5
|
| 611 |
EDJ-MED-33064c06-5_1
|
|
C[NH+](C)C1(CC1)CNC(=O)CN2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−6.8
± 0.5
|
| 612 |
EDJ-MED-33064c06-5_1
|
|
C[NH+](C)C1(CC1)CNC(=O)CN2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cccc5)c6cc(ccc6C2=O)Cl |
−6.8
± 0.5
|
| 613 |
EDJ-MED-40e596c8-2_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CS(=O)(=O)NCC6CC6 |
−6.8
± 0.5
|
| 614 |
EDJ-MED-40e596c8-2_2
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CS(=O)(=O)NCC6CC6 |
−6.8
± 0.5
|
| 615 |
EDJ-MED-dfa1d800-5_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN6CC(C6)(F)F)c7cc(ccc7C2=O)Cl |
−6.8
± 0.4
|
| 616 |
EDJ-MED-dfa1d800-5_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+]6CC(C6)(F)F)c7cc(ccc7C2=O)Cl |
−6.8
± 0.4
|
| 617 |
EDJ-MED-dfa1d800-5_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cc(cc5)OCCN6CC(C6)(F)F)c7cc(ccc7C2=O)Cl |
−6.8
± 0.4
|
| 618 |
VLA-UNK-61877630-6_2
|
|
CNC(=O)CN1[C@H]([C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl)C(F)F |
−6.8
± 0.4
|
| 619 |
VLA-UNK-61877630-6_2
|
|
CNC(=O)CN1[C@H]([C@]2(CCN(C2=O)c3c[nH+]cc4c3cccc4)c5cc(ccc5C1=O)Cl)C(F)F |
−6.8
± 0.4
|
| 620 |
MAT-POS-853c0ffa-7_1
|
|
COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl |
−6.8
± 0.7
|
| 621 |
LUO-POS-e1dab717-8_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)c6cc(ccc6C2=O)Cl |
−6.7
± 0.6
|
| 622 |
LUO-POS-e1dab717-8_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN(C)C)c6cc(ccc6C2=O)Cl |
−6.7
± 0.6
|
| 623 |
LUO-POS-e1dab717-8_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cc(cc5)OCC[NH+](C)C)c6cc(ccc6C2=O)Cl |
−6.7
± 0.6
|
| 624 |
EDJ-MED-40e596c8-3_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CCNC(=O)C6CC6 |
−6.6
± 0.6
|
| 625 |
EDJ-MED-40e596c8-3_2
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CCNC(=O)C6CC6 |
−6.6
± 0.6
|
| 626 |
EDJ-MED-98c0a822-2_1
|
|
CNC(=O)C1(COC1)[N@@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−6.6
± 0.5
|
| 627 |
EDJ-MED-98c0a822-2_1
|
|
CNC(=O)C1(COC1)[N@@]2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−6.6
± 0.5
|
| 628 |
ALP-POS-ecbed2ba-9_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)N6CC(C6)C#N |
−6.6
± 0.8
|
| 629 |
ALP-POS-ecbed2ba-9_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)N6CC(C6)C#N |
−6.6
± 0.8
|
| 630 |
VLA-UCB-05e51b3f-5_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(cc5)Cl |
−6.6
± 0.1
|
| 631 |
MIC-UNK-257d841f-1_1
|
|
c1ccc2c(c1)cncc2N3C[C@@H]([C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)C7CC7 |
−6.6
± 0.8
|
| 632 |
MIC-UNK-257d841f-1_1
|
|
c1ccc2c(c1)c[nH+]cc2N3C[C@@H]([C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)C7CC7 |
−6.6
± 0.8
|
| 633 |
ALP-POS-ecbed2ba-18_1
|
|
CC[N@@](C)S(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−6.5
± 1.0
|
| 634 |
ALP-POS-ecbed2ba-18_1
|
|
CC[N@@](C)S(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl |
−6.5
± 1.0
|
| 635 |
MAT-POS-e75f6e44-6_2
|
|
CNC1(CC1)CNC(=O)C[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−6.5
± 0.4
|
| 636 |
EDJ-MED-ee81482e-2_1
|
|
CN1CC(C1)Oc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−6.5
± 0.7
|
| 637 |
EDJ-MED-ee81482e-2_1
|
|
C[NH+]1CC(C1)Oc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−6.5
± 0.7
|
| 638 |
EDJ-MED-ee81482e-2_1
|
|
CN1CC(C1)Oc2ccc3c[nH+]cc(c3c2)N4CC[C@@]5(C4=O)C[N@@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−6.5
± 0.7
|
| 639 |
MAT-POS-e75f6e44-20_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NCC6CS(=O)(=O)C6 |
−6.5
± 0.6
|
| 640 |
JOH-MSK-1f2dff76-1_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−6.5
± 0.6
|
| 641 |
JOH-MSK-1f2dff76-1_1
|
|
CNC(=O)C[N@@]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−6.5
± 0.6
|
| 642 |
PET-UNK-77d5678a-2_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6n[nH+]co6 |
−6.5
± 0.3
|
| 643 |
MAT-POS-e75f6e44-10_2
|
|
COC1(CC1)CNC(=O)C[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−6.4
± 0.4
|
| 644 |
LUO-POS-e1dab717-1_1
|
|
CNC(=O)C1(CC1)[N@@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−6.4
± 0.8
|
| 645 |
LUO-POS-e1dab717-1_1
|
|
CNC(=O)C1(CC1)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−6.4
± 0.8
|
| 646 |
LUO-POS-e1dab717-1_1
|
|
CNC(=O)C1(CC1)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cccc6)Cl |
−6.4
± 0.8
|
| 647 |
LUO-POS-e1dab717-18_2
|
|
CC1(C[C@]2(C[N@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)C(=O)N1c4cncc5c4cccc5)C |
−6.4
± 0.4
|
| 648 |
LUO-POS-e1dab717-18_2
|
|
CC1(C[C@]2(C[N@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)C(=O)N1c4c[nH+]cc5c4cccc5)C |
−6.4
± 0.4
|
| 649 |
EDJ-MED-59d5ca70-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)C6(CC6)C(=O)NCC7CC7 |
−6.4
± 0.3
|
| 650 |
EDJ-MED-59d5ca70-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)C6(CC6)C(=O)NCC7CC7 |
−6.4
± 0.3
|
| 651 |
EDJ-MED-59d5ca70-2_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)C6(CC6)C(=O)NCC7CC7 |
−6.4
± 0.3
|
| 652 |
MAT-POS-853c0ffa-21_1
|
|
CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)F)Cl |
−6.4
± 0.8
|
| 653 |
MAT-POS-853c0ffa-21_1
|
|
CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cc(cc6)F)Cl |
−6.4
± 0.8
|
| 654 |
VLA-UNK-e334495f-4_1
|
|
c1ccc2c(c1)cncc2N3CC[C@]4(C3=O)c5cc(ccc5CN([C@H]4C(F)F)S(=O)(=O)CC6(CC6)C#N)Cl |
−6.3
± 0.7
|
| 655 |
VLA-UNK-e334495f-4_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@]4(C3=O)c5cc(ccc5CN([C@H]4C(F)F)S(=O)(=O)CC6(CC6)C#N)Cl |
−6.3
± 0.7
|
| 656 |
EDJ-MED-4138fde9-3_1
|
|
CNCCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)C6(CC6)C(=O)NC |
−6.3
± 0.7
|
| 657 |
EDJ-MED-4138fde9-3_1
|
|
CNCCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)C6(CC6)C(=O)NC |
−6.3
± 0.7
|
| 658 |
EDJ-MED-4138fde9-3_1
|
|
CNCCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)C6(CC6)C(=O)NC |
−6.3
± 0.7
|
| 659 |
EDJ-MED-4138fde9-3_1
|
|
CNCCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)C6(CC6)C(=O)NC |
−6.3
± 0.7
|
| 660 |
ALP-POS-c3a90b22-6_1
|
|
CNC(=O)CC[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−6.3
± 0.9
|
| 661 |
ALP-POS-c3a90b22-6_1
|
|
CNC(=O)CC[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl |
−6.3
± 0.9
|
| 662 |
ALP-POS-c3a90b22-6_1
|
|
CNC(=O)CC[N@@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−6.3
± 0.9
|
| 663 |
MIK-ENA-0547b12c-1_2
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−6.3
± 0.8
|
| 664 |
MIK-ENA-0547b12c-1_2
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−6.3
± 0.8
|
| 665 |
MIK-ENA-5d9157e9-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−6.3
± 1.0
|
| 666 |
MIK-ENA-5d9157e9-2_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−6.3
± 1.0
|
| 667 |
MAT-POS-853c0ffa-17_1
|
|
CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl |
−6.3
± 0.7
|
| 668 |
MAT-POS-853c0ffa-6_1
|
|
c1cc2c(cc1Cl)[C@@]3(CCN(C3=O)c4cncc5c4c(cc(c5)F)Cl)C[N@](C2)S(=O)(=O)CC6(CC6)C#N |
−6.2
± 0.1
|
| 669 |
LUO-POS-868e8996-10_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−6.2
± 0.1
|
| 670 |
MAT-POS-853c0ffa-14_1
|
|
COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)F)Cl |
−6.2
± 0.7
|
| 671 |
MAT-POS-853c0ffa-14_1
|
|
COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cc(cc6)F)Cl |
−6.2
± 0.7
|
| 672 |
PET-UNK-626a1084-4_1
|
|
C#CCN1C[C@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−6.1
± 0.2
|
| 673 |
EDJ-MED-7e491f08-1_1
|
|
c1ccc2c(c1)cncc2N3CC([C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)(F)F |
−6.1
± 0.9
|
| 674 |
LUO-POS-e1dab717-5_1
|
|
CNC(=O)C1(CC1)[N@@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)OC)Cl |
−6.1
± 0.4
|
| 675 |
LUO-POS-e1dab717-5_1
|
|
CNC(=O)C1(CC1)[N@@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)OC)Cl |
−6.1
± 0.4
|
| 676 |
LUO-POS-e1dab717-5_1
|
|
CNC(=O)C1(CC1)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cc(cc6)OC)Cl |
−6.1
± 0.4
|
| 677 |
ALP-POS-ecbed2ba-11_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N |
−6.1
± 0.9
|
| 678 |
ALP-POS-ecbed2ba-11_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N |
−6.1
± 0.9
|
| 679 |
PET-UNK-77d5678a-4_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)Cc6n[nH+]cs6 |
−6.1
± 0.2
|
| 680 |
PET-UNK-77d5678a-4_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)Cc6n[nH+]cs6 |
−6.1
± 0.2
|
| 681 |
MIK-ENA-17e27e9c-1_1
|
|
C[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−6.1
± 0.7
|
| 682 |
MIK-ENA-17e27e9c-1_1
|
|
C[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−6.1
± 0.7
|
| 683 |
JOH-MSK-51c67e7d-2_2
|
|
C[N@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−6.1
± 0.4
|
| 684 |
MIK-ENA-8063e9dc-1_1
|
|
CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−6.1
± 0.8
|
| 685 |
MIK-ENA-8063e9dc-1_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−6.1
± 0.8
|
| 686 |
MIK-ENA-8063e9dc-1_1
|
|
C[NH+](C)CCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−6.1
± 0.8
|
| 687 |
MAT-POS-1a788f51-2_1
|
|
COCCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−6.1
± 1.0
|
| 688 |
MAT-POS-1a788f51-2_1
|
|
COCCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−6.1
± 1.0
|
| 689 |
EDJ-MED-accc2c4d-3_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC#N |
−6.0
± 0.7
|
| 690 |
EDJ-MED-accc2c4d-3_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC#N |
−6.0
± 0.7
|
| 691 |
EDJ-MED-accc2c4d-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CCC#N |
−6.0
± 0.8
|
| 692 |
EDJ-MED-accc2c4d-1_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CCC#N |
−6.0
± 0.8
|
| 693 |
LUO-POS-868e8996-7_1
|
|
CNC(=O)CN1C[C@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−5.9
± 0.1
|
| 694 |
MIK-ENA-99706bb8-1_2
|
|
C[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−5.9
± 1.0
|
| 695 |
MIK-ENA-99706bb8-1_2
|
|
C[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−5.9
± 1.0
|
| 696 |
LUO-POS-e1dab717-7_2
|
|
CNC(=O)C1(CC1)[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)OCC[NH+](C)C)Cl |
−5.9
± 0.5
|
| 697 |
LUO-POS-e1dab717-7_2
|
|
CNC(=O)C1(CC1)[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)OCCN(C)C)Cl |
−5.9
± 0.5
|
| 698 |
VLA-UNK-e334495f-3_1
|
|
c1ccc2c(c1)cncc2N3CC[C@]4(C3=O)c5cc(ccc5C[N@@]([C@H]4C(F)(F)F)S(=O)(=O)CC6(CC6)C#N)Cl |
−5.9
± 0.7
|
| 699 |
VLA-UNK-e334495f-3_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@]4(C3=O)c5cc(ccc5C[N@@]([C@H]4C(F)(F)F)S(=O)(=O)CC6(CC6)C#N)Cl |
−5.9
± 0.7
|
| 700 |
MAT-POS-50a80394-1_2
|
|
C[C@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−5.9
± 1.0
|