| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 301 |
VLA-MRT-8c78ee15-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[NH2+]Cc5c4cc(cc5)Cl)NC3=O |
−6.3
± 0.2
|
| 302 |
EDJ-MED-f3cfbbb5-1_1
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)COCc5c4cc(cc5)Cl |
−6.24
± 0.08
|
| 303 |
VLA-UNK-61877630-9_2
|
|
c1ccc2c(c1)cncc2N3CC[C@]4(C3=O)c5cc(ccc5C[N@@]([C@H]4C(F)(F)F)S(=O)(=O)CC6(CC6)C#N)Cl |
−6.2
± 0.4
|
| 304 |
JOH-MSK-b735e33c-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(c(c5)Cl)Cl)N(C3=O)C[C@@H]6CCC(=O)NC6 |
−6.1
± 0.3
|
| 305 |
JOH-MSK-949975c8-1_2
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)N(C3=O)C[C@H]7CCC(=O)NC7 |
−6.1
± 0.4
|
| 306 |
VLA-MRT-a639d434-3_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[NH2+]Cc5c4cc(cc5)Cl)NC3=O |
−6.1
± 0.2
|
| 307 |
MAT-POS-50a80394-3_1
|
|
CC(C)[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−6.1
± 0.4
|
| 308 |
ALP-POS-ecbed2ba-22_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)CC#N |
−6.0
± 0.5
|
| 309 |
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 |
−5.9
± 0.4
|
| 310 |
VLA-MRT-8c78ee15-2_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[NH2+]Cc5c4cc(cc5)Cl)NC3=O |
−5.8
± 0.2
|
| 311 |
ALP-POS-ecbed2ba-1_1
|
|
CC1(CS(=O)(=O)C1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−5.8
± 0.5
|
| 312 |
LUO-POS-eaf50f21-5_1
|
|
CC/[NH+]=C/1\N[C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−5.7
± 0.4
|
| 313 |
JOH-MSK-cef8a2bc-1_2
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@](Cc5c4cc(c(c5)Cl)Cl)S(=O)(=O)CC6(CC6)C#N)N(C3=O)C[C@H]7CCC(=O)NC7 |
−5.6
± 0.4
|
| 314 |
JOH-MSK-949975c8-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)N(C3=O)C[C@@H]7CCC(=O)NC7 |
−5.6
± 0.5
|
| 315 |
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 |
−5.4
± 0.5
|
| 316 |
EDJ-MED-159244ea-3_1
|
|
c1ccc2c(c1)cncc2N3C[C@@]4(CCOc5c4cc(cc5)Cl)CC3=O |
−5.44
± 0.09
|
| 317 |
VLA-UNK-61877630-3_2
|
|
CNC(=O)CN1[C@H]([C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl)C(F)(F)F |
−5.4
± 0.3
|
| 318 |
JOH-MSK-1f2dff76-4_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[NH2+]Cc5c4cc(cc5)Cl |
−5.3
± 0.1
|
| 319 |
EDJ-MED-fd8ed875-4_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(C=CN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−5.2
± 0.3
|
| 320 |
JOH-MSK-1f2dff76-3_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[NH2+]Cc5c4cc(cc5)Cl |
−5.1
± 0.1
|
| 321 |
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 |
−5.0
± 0.4
|
| 322 |
JOH-MSK-cef8a2bc-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@@](Cc5c4cc(c(c5)Cl)Cl)S(=O)(=O)CC6(CC6)C#N)N(C3=O)C[C@@H]7CCC(=O)NC7 |
−4.9
± 0.5
|
| 323 |
EDJ-MED-b6c6ee2b-2_1
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OC)Cl |
−4.9
± 0.3
|
| 324 |
EDJ-MED-8bb691af-9_1
|
|
CNC(=O)CN1C[C@]2(CC(=O)N(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−4.9
± 0.1
|
| 325 |
EDG-MED-b6bce001-2_1
|
|
CC1=[NH+][C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−4.9
± 0.3
|
| 326 |
EDJ-MED-fd8ed875-1_1
|
|
CNC(=O)CN1C[C@]2(c3cc(ccc3C1=O)Cl)C(=O)N(C=[NH+]2)c4cncc5c4cccc5 |
−4.8
± 0.1
|
| 327 |
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
|
| 328 |
EDJ-MED-976a33d5-3_1
|
|
CNC(=O)C1(CC1)[N@@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−4.5
± 0.5
|
| 329 |
VLA-UNK-f2612802-1_2
|
|
CNC(=O)C[N@]1[C@H]([C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5S1(=O)=O)Cl)C(F)(F)F |
−4.3
± 0.4
|
| 330 |
EDJ-MED-8bb691af-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−4.1
± 0.4
|
| 331 |
EDJ-MED-8bb691af-3_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3)c4cncc5c4cccc5)Cl |
−4.0
± 0.3
|
| 332 |
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 |
−3.9
± 0.7
|
| 333 |
LUO-POS-eaf50f21-2_1
|
|
C/[NH+]=C/1\N[C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−3.1
± 0.7
|
| 334 |
EDJ-MED-8bb691af-1_1
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3)c4cncc5c4cccc5)Cl |
−3.1
± 0.2
|
| 335 |
EDJ-MED-3656d29d-1_1
|
|
Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NC |
−3.1
± 0.2
|
| 336 |
EDJ-MED-fd8ed875-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(c4cc(ccc4C2=O)Cl)C(=O)N(C=[NH+]3)c5cncc6c5cccc6 |
−2.9
± 0.3
|
| 337 |
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 |
−2.7
± 0.5
|
| 338 |
EDJ-MED-8bb691af-5_1
|
|
c1ccc2c(c1)cncc2N3C[C@]4(CC3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.6
± 0.5
|
| 339 |
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 |
−2.2
± 0.4
|
| 340 |
LUO-POS-b5068a05-1_1
|
|
C[NH+](C)NC1=N[C@]2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
0.5
± 0.2
|