| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 401 |
EDJ-MED-94fddcec-6_2
|
|
C[N@](c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl)S(=O)(=O)C |
−6.3
± 0.2
|
| 402 |
EDJ-MED-159244ea-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl |
−6.32
± 0.10
|
| 403 |
MAT-POS-983b399a-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl |
−6.3
± 0.1
|
| 404 |
EDJ-MED-f3cfbbb5-1_2
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)COCc5c4cc(cc5)Cl |
−6.3
± 0.1
|
| 405 |
VLA-MRT-a639d434-3_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[NH2+]Cc5c4cc(cc5)Cl)NC3=O |
−6.2
± 0.2
|
| 406 |
MAT-POS-1d5ab790-2_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl |
−6.2
± 0.3
|
| 407 |
MAT-POS-69786b79-1_2
|
|
CNC(=O)C1(CC1)[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−6.2
± 0.2
|
| 408 |
EDJ-MED-8bb691af-7_2
|
|
CNC(=O)CN1C[C@]2(CCN(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−6.2
± 0.2
|
| 409 |
EDJ-MED-5cd3920d-6_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)(F)F |
−6.2
± 0.4
|
| 410 |
MAT-POS-853c0ffa-20_2
|
|
CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)C(C)(C)O)Cl |
−6.1
± 0.5
|
| 411 |
PET-UNK-94036022-9_1
|
|
C#CC1(CC1)CS(=O)(=O)[N@@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−6.1
± 0.3
|
| 412 |
ALP-POS-ecbed2ba-21_2
|
|
C[N@](CCOC)S(=O)(=O)[N@@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−6.1
± 0.4
|
| 413 |
LUO-POS-ed2cfb03-2_2
|
|
CNS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−6.1
± 0.5
|
| 414 |
EDJ-MED-8bb691af-2_3
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−6.1
± 0.4
|
| 415 |
MAT-POS-853c0ffa-10_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC |
−6.1
± 0.6
|
| 416 |
JOH-MSK-1f2dff76-4_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[NH2+]Cc5c4cc(cc5)Cl |
−6.1
± 0.1
|
| 417 |
EDJ-MED-5cd3920d-5_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)F |
−6.0
± 0.5
|
| 418 |
EDJ-MED-8bb691af-5_2
|
|
c1ccc2c(c1)cncc2N3C[C@]4(CC3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−6.0
± 0.5
|
| 419 |
EDJ-MED-e78d5f1a-1_1
|
|
c1cc2cncc(c2c(c1)Cl)N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl |
−6.0
± 0.1
|
| 420 |
MAT-POS-853c0ffa-21_2
|
|
CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)F)Cl |
−6.0
± 0.4
|
| 421 |
EDJ-MED-8bb691af-7_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−6.0
± 0.1
|
| 422 |
EDJ-MED-b6c6ee2b-2_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OC)Cl |
−6.0
± 0.3
|
| 423 |
ALP-POS-ecbed2ba-8_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCC6)C#N |
−6.0
± 0.5
|
| 424 |
EDJ-MED-8bb691af-9_1
|
|
CNC(=O)CN1C[C@]2(CC(=O)N(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−5.9
± 0.1
|
| 425 |
EDJ-MED-7587a9ee-1_1
|
|
CN1C(=O)N(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)C)c4cncc5c4cccc5 |
−5.9
± 0.2
|
| 426 |
PET-UNK-94036022-9_2
|
|
C#CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−5.9
± 0.5
|
| 427 |
EDJ-MED-f3cfbbb5-1_1
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)COCc5c4cc(cc5)Cl |
−5.9
± 0.1
|
| 428 |
JOH-MSK-1f2dff76-2_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl |
−5.9
± 0.2
|
| 429 |
PET-UNK-94036022-6_1
|
|
C=C1C(=O)[C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−5.9
± 0.6
|
| 430 |
LUO-POS-d1147590-1_1
|
|
C[NH+]1CCC(CC1)Oc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−5.8
± 0.7
|
| 431 |
MAT-POS-b4d6b7fc-6_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl |
−5.8
± 0.2
|
| 432 |
EDJ-MED-5cd3920d-2_2
|
|
c1cc2cncc(c2cc1C(F)F)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.8
± 0.6
|
| 433 |
MAT-POS-40ad851a-1_4
|
|
C[N@H+]1CCC[C@H]1COc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−5.7
± 0.7
|
| 434 |
ALP-POS-ecbed2ba-9_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)N6CC(C6)C#N |
−5.7
± 0.8
|
| 435 |
EDJ-MED-ee81482e-3_3
|
|
C[NH+](C)C[C@@H](COc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O |
−5.7
± 0.9
|
| 436 |
ALP-POS-afe0272e-1_2
|
|
CNC(=O)C[N@H+]1Cc2cc(c(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)Cl |
−5.7
± 0.3
|
| 437 |
EDJ-MED-94fddcec-4_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl |
−5.7
± 0.2
|
| 438 |
MAT-POS-b4d6b7fc-7_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4ccc(c5)NS(=O)(=O)C)Cl |
−5.7
± 0.3
|
| 439 |
EDJ-MED-5cd3920d-2_1
|
|
c1cc2cncc(c2cc1C(F)F)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.7
± 0.3
|
| 440 |
MAT-POS-853c0ffa-7_2
|
|
COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl |
−5.6
± 0.4
|
| 441 |
PET-UNK-94036022-7_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl |
−5.6
± 0.3
|
| 442 |
ALP-POS-ecbed2ba-13_2
|
|
CC(C)(CS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)C#N |
−5.5
± 0.6
|
| 443 |
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 |
−5.5
± 0.3
|
| 444 |
EDJ-MED-8bb691af-3_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3)c4cncc5c4cccc5)Cl |
−5.4
± 0.2
|
| 445 |
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 |
−5.4
± 0.4
|
| 446 |
ALP-POS-ecbed2ba-22_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)CC#N |
−5.3
± 0.5
|
| 447 |
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 |
−5.3
± 0.4
|
| 448 |
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 |
−5.3
± 0.4
|
| 449 |
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 |
−5.3
± 0.3
|
| 450 |
MAT-POS-40ad851a-2_1
|
|
CC[N@@H+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.3
± 0.6
|
| 451 |
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 |
−5.2
± 0.3
|
| 452 |
EDJ-MED-159244ea-3_1
|
|
c1ccc2c(c1)cncc2N3C[C@@]4(CCOc5c4cc(cc5)Cl)CC3=O |
−5.16
± 0.09
|
| 453 |
ALP-POS-ecbed2ba-20_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)N6CCC6 |
−5.1
± 0.7
|
| 454 |
EDJ-MED-fd8ed875-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(c4cc(ccc4C2=O)Cl)C(=O)N(C=[NH+]3)c5cncc6c5cccc6 |
−5.0
± 0.2
|
| 455 |
EDJ-MED-8bb691af-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.0
± 0.4
|
| 456 |
EDJ-MED-8bb691af-3_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3)c4cncc5c4cccc5)Cl |
−5.0
± 0.2
|
| 457 |
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 |
−5.0
± 0.4
|
| 458 |
EDJ-MED-8bb691af-1_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3)c4cncc5c4cccc5)Cl |
−5.0
± 0.2
|
| 459 |
ALP-POS-ecbed2ba-3_1
|
|
CC1(CC1)CS(=O)(=O)[N@@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−5.0
± 0.3
|
| 460 |
ALP-POS-ecbed2ba-8_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCC6)C#N |
−4.9
± 0.6
|
| 461 |
PET-UNK-94036022-14_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl |
−4.9
± 0.2
|
| 462 |
ALP-POS-ecbed2ba-20_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)N6CCC6 |
−4.9
± 0.7
|
| 463 |
MAT-POS-853c0ffa-5_2
|
|
c1cc2cncc(c2c(c1)Cl)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−4.9
± 0.5
|
| 464 |
EDJ-MED-8bb691af-5_1
|
|
c1ccc2c(c1)cncc2N3C[C@]4(CC3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−4.8
± 0.4
|
| 465 |
EDJ-MED-8bb691af-1_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3)c4cncc5c4cccc5)Cl |
−4.7
± 0.2
|
| 466 |
EDG-MED-b6bce001-2_2
|
|
CC1=[NH+][C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−4.7
± 0.4
|
| 467 |
JOH-MSK-1f2dff76-3_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[NH2+]Cc5c4cc(cc5)Cl |
−4.7
± 0.2
|
| 468 |
EDJ-MED-976a33d5-3_1
|
|
CNC(=O)C1(CC1)[N@@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−4.7
± 0.6
|
| 469 |
EDJ-MED-8bb691af-1_3
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3)c4cncc5c4cccc5)Cl |
−4.5
± 0.2
|
| 470 |
EDJ-MED-3656d29d-1_4
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NC |
−4.4
± 0.2
|
| 471 |
EDG-MED-b6bce001-2_1
|
|
CC1=[NH+][C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−4.0
± 0.4
|
| 472 |
EDJ-MED-fd8ed875-1_1
|
|
CNC(=O)CN1C[C@]2(c3cc(ccc3C1=O)Cl)C(=O)N(C=[NH+]2)c4cncc5c4cccc5 |
−4.0
± 0.1
|
| 473 |
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 |
−3.9
± 0.5
|
| 474 |
EDJ-MED-3656d29d-1_3
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NC |
−3.9
± 0.2
|
| 475 |
EDJ-MED-3656d29d-1_1
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)C[N@@H+](Cc5c4cc(cc5)Cl)CC(=O)NC |
−3.9
± 0.2
|
| 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 |
−3.7
± 0.4
|
| 477 |
EDJ-MED-8bb691af-2_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.5
± 0.4
|
| 478 |
EDJ-MED-976a33d5-3_2
|
|
CNC(=O)C1(CC1)[N@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−3.4
± 0.6
|
| 479 |
EDJ-MED-8bb691af-1_4
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3)c4cncc5c4cccc5)Cl |
−3.4
± 0.2
|
| 480 |
ALP-POS-ecbed2ba-21_3
|
|
C[N@@](CCOC)S(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−2.9
± 0.5
|
| 481 |
EDJ-MED-3656d29d-1_2
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)C[N@@H+](Cc5c4cc(cc5)Cl)CC(=O)NC |
−2.8
± 0.2
|
| 482 |
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 |
−2.1
± 0.7
|
| 483 |
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 |
−2.1
± 0.4
|
| 484 |
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 |
−1.5
± 0.7
|
| 485 |
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 |
−1.4
± 0.3
|
| 486 |
ALP-POS-ecbed2ba-10_2
|
|
COC1CN(C1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
0.1
± 0.9
|
| 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 |
1.4
± 0.5
|