Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
301 |
EDJ-MED-d4864bdc-4_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl |
−5.8
± 0.2
|
302 |
EDJ-MED-b6c6ee2b-4_2
|
|
c1cc2cncc(c2cc1Cl)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.8
± 0.5
|
303 |
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 |
−5.8
± 0.4
|
304 |
EDJ-MED-468565e0-3_2
|
|
c1cc2cncc(c2cc1OCCN3CCS(=O)(=O)CC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−5.8
± 0.7
|
305 |
ALP-POS-ecbed2ba-4_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.7
± 0.4
|
306 |
ALP-POS-ecbed2ba-17_4
|
|
C[N@](CC#N)S(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−5.7
± 0.7
|
307 |
EDJ-MED-ee81482e-2_2
|
|
C[NH+]1CC(C1)Oc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−5.7
± 0.8
|
308 |
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 |
−5.7
± 0.3
|
309 |
MAT-POS-38eb6498-2_2
|
|
CNC(=O)c1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.7
± 0.5
|
310 |
EDJ-MED-7587a9ee-3_2
|
|
CS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−5.7
± 0.2
|
311 |
ALP-POS-ecbed2ba-20_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)N6CCC6 |
−5.6
± 0.5
|
312 |
MAT-POS-40ad851a-1_5
|
|
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 |
−5.6
± 0.8
|
313 |
MAT-POS-50a80394-5_1
|
|
CC[C@@H]1CN(C(=O)[C@@]12C[N@@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 |
−5.6
± 0.3
|
314 |
ALP-POS-afe0272e-1_2
|
|
CNC(=O)C[N@H+]1Cc2cc(c(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)Cl |
−5.6
± 0.2
|
315 |
ALP-POS-ecbed2ba-18_2
|
|
CC[N@](C)S(=O)(=O)[N@@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−5.6
± 0.3
|
316 |
EDJ-MED-ee81482e-3_2
|
|
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 |
−5.5
± 0.5
|
317 |
PET-UNK-94036022-10_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl |
−5.5
± 0.4
|
318 |
MAT-POS-853c0ffa-12_1
|
|
CC(C)(c1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC)O |
−5.5
± 0.4
|
319 |
MAT-POS-50a80394-4_1
|
|
C[C@@H]1CN(C(=O)[C@@]12C[N@@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 |
−5.5
± 0.3
|
320 |
MAT-POS-69786b79-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)CC(=O)NC6CC6 |
−5.5
± 0.3
|
321 |
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 |
−5.5
± 0.3
|
322 |
MAT-POS-40ad851a-2_3
|
|
CC[N@@H+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.5
± 0.6
|
323 |
EDJ-MED-ee81482e-4_2
|
|
c1cc2cncc(c2cc1OC3CC[NH2+]CC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−5.5
± 0.8
|
324 |
ALP-POS-ecbed2ba-7_2
|
|
CNC(=O)C1(CC1)[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−5.5
± 0.2
|
325 |
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 |
−5.5
± 0.5
|
326 |
EDJ-MED-ee81482e-3_1
|
|
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 |
−5.5
± 0.5
|
327 |
LUO-POS-b4dec3be-2_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl |
−5.5
± 0.2
|
328 |
ALP-POS-ecbed2ba-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCS(=O)(=O)CC6)C#N |
−5.5
± 0.4
|
329 |
EDJ-MED-b6c6ee2b-3_2
|
|
COc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.5
± 0.5
|
330 |
ALP-POS-4483ae88-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl |
−5.5
± 0.1
|
331 |
ALP-POS-ecbed2ba-13_1
|
|
CC(C)(CS(=O)(=O)[N@@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)C#N |
−5.4
± 0.4
|
332 |
ALP-POS-ecbed2ba-6_1
|
|
COC1(CC1)CS(=O)(=O)[N@@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−5.4
± 0.3
|
333 |
EDJ-MED-ede5c6cb-1_1
|
|
CS(=O)(=O)Nc1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl |
−5.4
± 0.2
|
334 |
EDJ-MED-b6c6ee2b-2_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OC)Cl |
−5.4
± 0.3
|
335 |
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 |
−5.4
± 0.3
|
336 |
ALP-POS-ecbed2ba-5_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6CS(=O)(=O)C6 |
−5.4
± 0.8
|
337 |
MAT-POS-853c0ffa-15_2
|
|
CS(=O)(=O)c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.3
± 0.6
|
338 |
MAT-POS-853c0ffa-17_2
|
|
CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl |
−5.3
± 0.3
|
339 |
EDJ-MED-94fddcec-5_1
|
|
CS(=O)(=O)c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl |
−5.3
± 0.2
|
340 |
MIK-ENA-5d9157e9-1_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.3
± 0.4
|
341 |
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 |
−5.2
± 0.5
|
342 |
EDJ-MED-b6c6ee2b-2_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OC)Cl |
−5.2
± 0.2
|
343 |
MAT-POS-853c0ffa-16_2
|
|
COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5ccc(c6)S(=O)(=O)C)Cl |
−5.2
± 0.4
|
344 |
MAT-POS-69786b79-4_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)CC(=O)NC6(CC6)C#N |
−5.2
± 0.3
|
345 |
MAT-POS-853c0ffa-14_2
|
|
COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)F)Cl |
−5.2
± 0.5
|
346 |
PET-UNK-7e9559de-4_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)Cc6nncs6 |
−5.2
± 0.2
|
347 |
MAT-POS-50a80394-7_1
|
|
CC1(CN(C(=O)[C@@]12C[N@@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C |
−5.2
± 0.3
|
348 |
MAT-POS-50a80394-8_2
|
|
CC1(CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6)C |
−5.2
± 0.5
|
349 |
EDJ-MED-b6c6ee2b-1_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)Cl |
−5.1
± 0.4
|
350 |
EDJ-MED-d4864bdc-3_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl |
−5.1
± 0.1
|
351 |
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 |
−5.1
± 0.4
|
352 |
EDJ-MED-8bb691af-4_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−5.1
± 0.2
|
353 |
EDJ-MED-7e491f08-1_2
|
|
c1ccc2c(c1)cncc2N3CC([C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)(F)F |
−5.1
± 0.6
|
354 |
MAT-POS-853c0ffa-15_1
|
|
CS(=O)(=O)c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.1
± 0.5
|
355 |
MAT-POS-853c0ffa-8_2
|
|
COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(cc(c6)F)Cl)Cl |
−5.0
± 0.4
|
356 |
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 |
−5.0
± 0.5
|
357 |
EDJ-MED-a12e3a20-1_2
|
|
c1ccc2c(c1)cncc2N3CC(=O)[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.0
± 0.5
|
358 |
MAT-POS-50a80394-6_1
|
|
CC(C)[C@@H]1CN(C(=O)[C@@]12C[N@@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 |
−5.0
± 0.3
|
359 |
MIK-ENA-5d9157e9-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−5.0
± 0.5
|
360 |
EDJ-MED-94fddcec-4_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl |
−4.9
± 0.2
|
361 |
LUO-POS-b4dec3be-1_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl |
−4.9
± 0.2
|
362 |
MAT-POS-853c0ffa-11_2
|
|
CC(C)(c1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O |
−4.9
± 0.5
|
363 |
ALP-POS-ecbed2ba-11_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N |
−4.9
± 0.7
|
364 |
ALP-POS-ecbed2ba-14_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NCC#N |
−4.9
± 0.3
|
365 |
MAT-POS-853c0ffa-19_2
|
|
CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)OCC[NH+](C)C)Cl |
−4.8
± 0.6
|
366 |
MAT-POS-50a80394-6_3
|
|
CC(C)[C@@H]1CN(C(=O)[C@@]12C[N@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 |
−4.8
± 0.4
|
367 |
LUO-POS-868e8996-12_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−4.8
± 0.3
|
368 |
EDJ-MED-98c0a822-1_2
|
|
CNC(=O)C1(CCC1)[N@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−4.8
± 0.4
|
369 |
ALP-POS-ecbed2ba-14_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)CC(=O)NCC#N |
−4.8
± 0.3
|
370 |
ALP-POS-4483ae88-2_1
|
|
CNC(=O)C[N@@]1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5S1(=O)=O)Cl |
−4.8
± 0.2
|
371 |
MAT-POS-40ad851a-3_2
|
|
CC[NH+](CC)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−4.8
± 0.6
|
372 |
MAT-POS-50a80394-5_3
|
|
CC[C@@H]1CN(C(=O)[C@@]12C[N@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 |
−4.8
± 0.2
|
373 |
MAT-POS-b4d6b7fc-6_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl |
−4.8
± 0.2
|
374 |
EDJ-MED-d7486dd1-1_2
|
|
Cc1cc(cc2c1c(cnc2)N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl)S(=O)(=O)C |
−4.8
± 0.1
|
375 |
MAT-POS-853c0ffa-16_1
|
|
COC1(CC1)CS(=O)(=O)[N@@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5ccc(c6)S(=O)(=O)C)Cl |
−4.8
± 0.4
|
376 |
LUO-POS-868e8996-11_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−4.8
± 0.3
|
377 |
MAT-POS-50a80394-7_2
|
|
CC1(CN(C(=O)[C@@]12C[N@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C |
−4.7
± 0.2
|
378 |
MAT-POS-40ad851a-1_2
|
|
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 |
−4.7
± 0.8
|
379 |
MAT-POS-c7726e07-5_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−4.7
± 0.2
|
380 |
EDJ-MED-98c0a822-2_2
|
|
CNC(=O)C1(COC1)[N@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−4.7
± 0.3
|
381 |
MAT-POS-c7726e07-6_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−4.7
± 0.2
|
382 |
MAT-POS-1d5ab790-2_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl |
−4.6
± 0.2
|
383 |
EDJ-MED-d7486dd1-1_1
|
|
Cc1cc(cc2c1c(cnc2)N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl)S(=O)(=O)C |
−4.6
± 0.1
|
384 |
EDJ-MED-b6c6ee2b-1_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)Cl |
−4.6
± 0.4
|
385 |
EDJ-MED-f9b78f78-4_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl |
−4.6
± 0.2
|
386 |
MAT-POS-853c0ffa-12_2
|
|
CC(C)(c1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC)O |
−4.6
± 0.5
|
387 |
LUO-POS-b4dec3be-2_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl |
−4.6
± 0.3
|
388 |
MAT-POS-853c0ffa-17_1
|
|
CC1(CC1)CS(=O)(=O)[N@@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl |
−4.6
± 0.3
|
389 |
EDJ-MED-ee81482e-1_2
|
|
c1cc2cncc(c2cc1OC3C[NH2+]C3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−4.5
± 0.5
|
390 |
EDJ-MED-98c0a822-2_1
|
|
CNC(=O)C1(COC1)[N@@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−4.5
± 0.3
|
391 |
MAT-POS-50a80394-4_3
|
|
C[C@@H]1CN(C(=O)[C@@]12C[N@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 |
−4.5
± 0.2
|
392 |
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 |
−4.4
± 0.3
|
393 |
ALP-POS-41e2080f-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl |
−4.4
± 0.2
|
394 |
EDJ-MED-a6bab6fb-1_1
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl |
−4.40
± 0.09
|
395 |
ALP-POS-ecbed2ba-22_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)CC#N |
−4.4
± 0.4
|
396 |
MAT-POS-40ad851a-1_7
|
|
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 |
−4.3
± 0.7
|
397 |
EDJ-MED-8bb691af-7_2
|
|
CNC(=O)CN1C[C@]2(CCN(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−4.3
± 0.1
|
398 |
ALP-POS-afe0272e-1_1
|
|
CNC(=O)C[N@@H+]1Cc2cc(c(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)Cl |
−4.3
± 0.3
|
399 |
MAT-POS-c7726e07-5_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−4.2
± 0.3
|
400 |
ALP-POS-ecbed2ba-7_1
|
|
CNC(=O)C1(CC1)[N@@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−4.2
± 0.2
|