| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 401 |
MAT-POS-983b399a-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl |
−4.20
± 0.09
|
| 402 |
EDJ-MED-8bb691af-7_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−4.2
± 0.1
|
| 403 |
MAT-POS-853c0ffa-6_2
|
|
c1cc2c(cc1Cl)[C@@]3(CCN(C3=O)c4cncc5c4c(cc(c5)F)Cl)C[N@](C2)S(=O)(=O)CC6(CC6)C#N |
−4.2
± 0.5
|
| 404 |
ALP-POS-ecbed2ba-19_3
|
|
C[N@@](CCO)S(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−4.2
± 0.7
|
| 405 |
MAT-POS-b4d6b7fc-5_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl |
−4.2
± 0.3
|
| 406 |
PET-UNK-94036022-10_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl |
−4.1
± 0.5
|
| 407 |
PET-UNK-94036022-6_2
|
|
C=C1C(=O)[C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−4.1
± 0.5
|
| 408 |
EDJ-MED-ee81482e-5_1
|
|
c1cc2cncc(c2cc1C[NH+]3CC4(C3)COC4)N5CC[C@@]6(C5=O)C[N@@](Cc7c6cc(cc7)Cl)S(=O)(=O)CC8(CC8)C#N |
−4.1
± 0.4
|
| 409 |
MAT-POS-69786b79-1_1
|
|
CNC(=O)C1(CC1)[N@@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−4.1
± 0.2
|
| 410 |
MAT-POS-853c0ffa-18_1
|
|
CC1(CC1)CS(=O)(=O)[N@@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(cc(c6)F)Cl)Cl |
−4.1
± 0.4
|
| 411 |
PET-UNK-7e9559de-1_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)Cc6nncs6 |
−4.1
± 0.2
|
| 412 |
EDJ-MED-8bb691af-2_3
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−4.1
± 0.3
|
| 413 |
MAT-POS-69786b79-2_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NC6CC6 |
−4.1
± 0.2
|
| 414 |
MAT-POS-38eb6498-3_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)Cl |
−4.1
± 0.3
|
| 415 |
MAT-POS-96396902-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)Cc6nncs6 |
−4.0
± 0.2
|
| 416 |
ALP-POS-ecbed2ba-11_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N |
−4.0
± 0.6
|
| 417 |
MAT-POS-69786b79-4_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NC6(CC6)C#N |
−4.0
± 0.3
|
| 418 |
LUO-POS-868e8996-11_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−4.0
± 0.3
|
| 419 |
MAT-POS-38eb6498-5_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)C(=O)NC)Cl |
−3.9
± 0.2
|
| 420 |
EDJ-MED-e78d5f1a-1_2
|
|
c1cc2cncc(c2c(c1)Cl)N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl |
−3.93
± 0.09
|
| 421 |
MAT-POS-69786b79-3_2
|
|
CC1(CC1)NC(=O)C[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−3.9
± 0.3
|
| 422 |
MAT-POS-50a80394-8_1
|
|
CC1(CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6)C |
−3.9
± 0.5
|
| 423 |
EDJ-MED-5cd3920d-5_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)F |
−3.9
± 0.4
|
| 424 |
EDJ-MED-8bb691af-4_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−3.9
± 0.3
|
| 425 |
MAT-POS-853c0ffa-7_2
|
|
COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl |
−3.8
± 0.4
|
| 426 |
EDJ-MED-8bb691af-1_4
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3)c4cncc5c4cccc5)Cl |
−3.8
± 0.2
|
| 427 |
EDJ-MED-3656d29d-1_4
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NC |
−3.8
± 0.2
|
| 428 |
EDJ-MED-159244ea-2_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl |
−3.80
± 0.08
|
| 429 |
EDJ-MED-a6bab6fb-1_2
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl |
−3.78
± 0.09
|
| 430 |
MAT-POS-c7726e07-6_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−3.8
± 0.3
|
| 431 |
ALP-POS-ecbed2ba-12_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6 |
−3.8
± 0.3
|
| 432 |
EDJ-MED-8bb691af-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.8
± 0.3
|
| 433 |
PET-UNK-94036022-13_2
|
|
C=C1C(=O)[C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−3.8
± 0.4
|
| 434 |
EDJ-MED-f3cfbbb5-1_2
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)COCc5c4cc(cc5)Cl |
−3.74
± 0.08
|
| 435 |
EDJ-MED-5cd3920d-6_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)(F)F |
−3.7
± 0.4
|
| 436 |
EDJ-MED-8bb691af-1_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3)c4cncc5c4cccc5)Cl |
−3.7
± 0.2
|
| 437 |
PET-UNK-94036022-9_2
|
|
C#CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−3.7
± 0.5
|
| 438 |
EDJ-MED-159244ea-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl |
−3.66
± 0.09
|
| 439 |
EDJ-MED-e78d5f1a-1_1
|
|
c1cc2cncc(c2c(c1)Cl)N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl |
−3.64
± 0.08
|
| 440 |
ALP-POS-ecbed2ba-13_2
|
|
CC(C)(CS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)C#N |
−3.6
± 0.4
|
| 441 |
MAT-POS-38eb6498-1_2
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.6
± 0.6
|
| 442 |
EDJ-MED-8bb691af-2_4
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.6
± 0.4
|
| 443 |
MAT-POS-69786b79-3_1
|
|
CC1(CC1)NC(=O)C[N@@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−3.5
± 0.3
|
| 444 |
EDJ-MED-f3cfbbb5-1_1
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)COCc5c4cc(cc5)Cl |
−3.54
± 0.08
|
| 445 |
EDJ-MED-98c0a822-1_1
|
|
CNC(=O)C1(CCC1)[N@@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−3.5
± 0.4
|
| 446 |
MAT-POS-983b399a-2_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl |
−3.47
± 0.08
|
| 447 |
LUO-POS-b4dec3be-1_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl |
−3.5
± 0.2
|
| 448 |
MAT-POS-b4d6b7fc-6_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl |
−3.4
± 0.2
|
| 449 |
ALP-POS-ecbed2ba-12_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6 |
−3.4
± 0.2
|
| 450 |
EDG-MED-b6bce001-1_2
|
|
c1ccc2c(c1)cncc2N3C=[NH+][C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.4
± 0.4
|
| 451 |
LUO-POS-868e8996-12_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−3.3
± 0.2
|
| 452 |
EDJ-MED-8bb691af-2_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.3
± 0.3
|
| 453 |
EDJ-MED-94fddcec-6_2
|
|
C[N@](c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl)S(=O)(=O)C |
−3.2
± 0.2
|
| 454 |
EDJ-MED-3656d29d-1_3
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NC |
−3.1
± 0.2
|
| 455 |
ALP-POS-ecbed2ba-8_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCC6)C#N |
−3.1
± 0.7
|
| 456 |
MAT-POS-576f7758-1_1
|
|
CNC(=O)C1(CC1)[N@@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−3.0
± 0.2
|
| 457 |
EDJ-MED-94fddcec-6_1
|
|
C[N@@](c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl)S(=O)(=O)C |
−3.0
± 0.2
|
| 458 |
ALP-POS-ecbed2ba-1_1
|
|
CC1(CS(=O)(=O)C1)CS(=O)(=O)[N@@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−2.9
± 0.6
|
| 459 |
MAT-POS-1d5ab790-2_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl |
−2.8
± 0.3
|
| 460 |
EDG-MED-00af8776-1_1
|
|
c1ccc2c(c1)cncc2N3C=[NH+][C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.5
± 0.3
|
| 461 |
EDJ-MED-3656d29d-1_2
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)C[N@@H+](Cc5c4cc(cc5)Cl)CC(=O)NC |
−2.5
± 0.2
|
| 462 |
PET-UNK-94036022-7_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl |
−2.5
± 0.3
|
| 463 |
EDJ-MED-8bb691af-1_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3)c4cncc5c4cccc5)Cl |
−2.3
± 0.2
|
| 464 |
PET-UNK-94036022-7_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl |
−2.2
± 0.2
|
| 465 |
EDG-MED-00af8776-1_2
|
|
c1ccc2c(c1)cncc2N3C=[NH+][C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.2
± 0.3
|
| 466 |
PET-UNK-7e9559de-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)Cc6nncs6 |
−2.1
± 0.2
|
| 467 |
EDJ-MED-3656d29d-1_1
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)C[N@@H+](Cc5c4cc(cc5)Cl)CC(=O)NC |
−2.0
± 0.2
|
| 468 |
EDG-MED-b6bce001-1_1
|
|
c1ccc2c(c1)cncc2N3C=[NH+][C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−1.8
± 0.3
|
| 469 |
EDJ-MED-8bb691af-1_3
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3)c4cncc5c4cccc5)Cl |
−1.8
± 0.2
|
| 470 |
LUO-POS-eaf50f21-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)[NH+]=C3N |
−1.8
± 0.5
|
| 471 |
EDJ-MED-976a33d5-3_1
|
|
CNC(=O)C1(CC1)[N@@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−1.7
± 0.5
|
| 472 |
EDG-MED-b6bce001-2_2
|
|
CC1=[NH+][C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−1.6
± 0.5
|
| 473 |
EDJ-MED-fd8ed875-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(c4cc(ccc4C2=O)Cl)C(=O)N(C=[NH+]3)c5cncc6c5cccc6 |
−1.5
± 0.2
|
| 474 |
ALP-POS-ecbed2ba-8_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCC6)C#N |
−1.4
± 0.5
|
| 475 |
LUO-POS-eaf50f21-1_2
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)[NH+]=C3N |
−1.2
± 0.5
|
| 476 |
EDG-MED-0c930815-1_1
|
|
c1ccc2c(c1)cncc2N3C=[NH+][C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−1.2
± 0.3
|
| 477 |
EDG-MED-0c930815-1_2
|
|
c1ccc2c(c1)cncc2N3C=[NH+][C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−1.0
± 0.5
|
| 478 |
PET-UNK-94036022-14_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl |
−0.5
± 0.3
|
| 479 |
EDJ-MED-fd8ed875-1_1
|
|
CNC(=O)CN1C[C@]2(c3cc(ccc3C1=O)Cl)C(=O)N(C=[NH+]2)c4cncc5c4cccc5 |
−0.4
± 0.1
|
| 480 |
LUO-POS-eaf50f21-3_1
|
|
CC(=O)NC1=[NH+][C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
0.1
± 0.5
|
| 481 |
EDJ-MED-976a33d5-3_2
|
|
CNC(=O)C1(CC1)[N@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
0.1
± 0.6
|
| 482 |
PET-UNK-94036022-14_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl |
0.1
± 0.2
|
| 483 |
EDG-MED-b6bce001-2_1
|
|
CC1=[NH+][C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
0.6
± 0.5
|
| 484 |
LUO-POS-eaf50f21-4_2
|
|
CN(C)C1=[NH+][C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
0.8
± 0.5
|
| 485 |
LUO-POS-eaf50f21-3_2
|
|
CC(=O)NC1=[NH+][C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
1.9
± 0.8
|
| 486 |
LUO-POS-b5068a05-1_1
|
|
C[NH+](C)NC1=N[C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
2.0
± 0.4
|
| 487 |
LUO-POS-eaf50f21-4_1
|
|
CN(C)C1=[NH+][C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
2.4
± 0.6
|