Microstates

Showing 201 through 300 of 340
Rank Microstate SMILES ΔG / kcal M-1
201 EDJ-MED-7d88f880-2_1 molecule CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4ccc(c5)[S@@](=N)(=O)C)c6cc(ccc6C2=O)Cl −8.4 ± 0.2
202 MIK-ENA-5d9157e9-2_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −8.4 ± 0.3
203 MAT-POS-853c0ffa-14_1 molecule COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)F)Cl −8.4 ± 0.2
204 ALP-POS-ecbed2ba-6_1 molecule COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −8.4 ± 0.3
205 JOH-MSK-cef8a2bc-1_2 molecule 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 −8.3 ± 0.3
206 EDJ-MED-fd8ed875-6_1 molecule CNC(=O)C1(CC1)N2C[C@@]3(c4cc(ccc4C2=O)Cl)C(=CN(C3=O)c5cncc6c5cccc6)F −8.3 ± 0.1
207 EDJ-MED-fd8ed875-4_1 molecule CNC(=O)C1(CC1)N2C[C@]3(C=CN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl −8.3 ± 0.1
208 EDJ-MED-98c0a822-1_1 molecule CNC(=O)C1(CCC1)[N@@]2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl −8.3 ± 0.4
209 PET-UNK-7e9559de-4_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)Cc6nncs6 −8.3 ± 0.1
210 PET-UNK-aa57768f-2_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC#N −8.29 ± 0.08
211 JOH-MSK-1f2dff76-4_1 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[NH2+]Cc5c4cc(cc5)Cl −8.3 ± 0.1
212 EDJ-MED-fed7ac0b-4_1 molecule CNC(=O)CN1C[C@]2(C=NN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −8.3 ± 0.1
213 EDJ-MED-d4864bdc-4_1 molecule C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −8.3 ± 0.2
214 VLA-UNK-56836b69-5_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CC(=O)Nc5c4cc(c(c5)Cl)Cl)NC3=O −8.3 ± 0.1
215 MAT-POS-96396902-1_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)Cc6nncs6 −8.3 ± 0.1
216 PET-UNK-aa57768f-8_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC#N −8.23 ± 0.08
217 VLA-UNK-3a43cd95-3_1 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(c(c5)F)Cl −8.23 ± 0.08
218 PET-UNK-7e9559de-1_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@H+](Cc5c4cc(cc5)Cl)Cc6nncs6 −8.2 ± 0.2
219 MAT-POS-69786b79-1_1 molecule CNC(=O)C1(CC1)[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −8.2 ± 0.1
220 BEN-BAS-c2bc0d80-3_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)CN3 −8.14 ± 0.07
221 ALP-POS-ecbed2ba-4_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −8.1 ± 0.3
222 EDJ-MED-b6c6ee2b-1_1 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)Cl −8.1 ± 0.4
223 BRU-THA-55eab31a-1_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCNc5c4cc(cc5)Cl)C=N3 −8.09 ± 0.08
224 EDJ-MED-ee81482e-3_2 molecule 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 −8.0 ± 0.9
225 MAT-POS-853c0ffa-21_1 molecule CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)F)Cl −8.0 ± 0.3
226 PET-UNK-77d5678a-1_1 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)Cc6nncs6 −7.9 ± 0.1
227 ALP-POS-4483ae88-2_1 molecule CNC(=O)C[N@@]1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5S1(=O)=O)Cl −7.9 ± 0.2
228 MAT-POS-1d5ab790-1_1 molecule c1cc2cncc(c2c(c1)Cl)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −7.9 ± 0.4
229 MAT-POS-576f7758-1_1 molecule CNC(=O)C1(CC1)[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.9 ± 0.1
230 PET-UNK-94036022-13_1 molecule C=C1C(=O)[C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −7.9 ± 0.3
231 LUO-POS-ed2cfb03-1_1 molecule C[NH+]1CCN(CC1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.9 ± 0.7
232 BRU-THA-73c97d88-1_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)C=N3 −7.82 ± 0.06
233 MAT-POS-853c0ffa-15_1 molecule CS(=O)(=O)c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −7.8 ± 0.3
234 LUO-POS-ed2cfb03-2_1 molecule CNS(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −7.8 ± 0.3
235 ALP-POS-ecbed2ba-8_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCC6)C#N −7.7 ± 0.6
236 ALP-POS-ecbed2ba-11_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N −7.5 ± 0.4
237 EDJ-MED-5cd3920d-6_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)(F)F −7.5 ± 0.3
238 VLA-UNK-56836b69-3_1 molecule CN1C(=O)N(C(=O)[C@@]12CCOc3c2cc(c(c3)Cl)Cl)c4cncc5c4cccc5 −7.5 ± 0.1
239 ALP-POS-4483ae88-1_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl −7.5 ± 0.1
240 PET-UNK-94036022-6_1 molecule C=C1C(=O)[C@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −7.4 ± 0.3
241 VLA-UNK-f2612802-3_1 molecule CNC(=O)C[N@@]1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(cc(c5S1(=O)=O)F)Cl −7.4 ± 0.2
242 ALP-POS-ecbed2ba-7_1 molecule CNC(=O)C1(CC1)[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.4 ± 0.1
243 MAT-POS-853c0ffa-17_1 molecule CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl −7.4 ± 0.2
244 ALP-POS-afe0272e-2_1 molecule CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(c(cc5C1=O)Cl)Cl −7.4 ± 0.1
245 MAT-POS-853c0ffa-7_1 molecule COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl −7.4 ± 0.2
246 ALP-POS-ecbed2ba-1_1 molecule CC1(CS(=O)(=O)C1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.3 ± 0.5
247 EDJ-MED-94fddcec-7_1 molecule CS(=O)(=O)Nc1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −7.3 ± 0.1
248 EDJ-MED-b6c6ee2b-2_1 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OC)Cl −7.3 ± 0.2
249 PET-UNK-77d5678a-4_1 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)Cc6nncs6 −7.3 ± 0.1
250 MAT-POS-853c0ffa-5_1 molecule c1cc2cncc(c2c(c1)Cl)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −7.3 ± 0.3
251 VLA-MRT-a639d434-2_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@@H+](Cc5c4cc(cc5)Cl)CC(=O)N)NC3=O −7.2 ± 0.2
252 EDJ-MED-d4864bdc-3_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −7.2 ± 0.1
253 EDJ-MED-f9b78f78-4_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl −7.17 ± 0.10
254 MAT-POS-1d5ab790-2_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl −7.1 ± 0.2
255 EDJ-MED-ede5c6cb-2_1 molecule c1cc2c(cc1NS(=O)(=O)C3CC3)cncc2N4CC[C@@]5(C4=O)CCS(=O)(=O)c6c5cc(cc6)Cl −7.1 ± 0.1
256 EDJ-MED-94fddcec-4_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −7.1 ± 0.1
257 MAT-POS-1bed62cf-3_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl −7.1 ± 0.2
258 MAT-POS-853c0ffa-18_1 molecule CC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(cc(c6)F)Cl)Cl −7.1 ± 0.3
259 VLA-UNK-61877630-5_1 molecule CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(c(cc5C1=O)F)Cl −7.1 ± 0.1
260 EDJ-MED-159244ea-3_1 molecule c1ccc2c(c1)cncc2N3C[C@@]4(CCOc5c4cc(cc5)Cl)CC3=O −7.04 ± 0.10
261 MAT-POS-853c0ffa-6_1 molecule c1cc2c(cc1Cl)[C@@]3(CCN(C3=O)c4cncc5c4c(cc(c5)F)Cl)C[N@](C2)S(=O)(=O)CC6(CC6)C#N −7.0 ± 0.3
262 VLA-UNK-61877630-4_1 molecule CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(cc(c5C1=O)F)Cl −7.0 ± 0.2
263 EDJ-MED-8bb691af-4_1 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −6.9 ± 0.2
264 LUO-POS-b5068a05-2_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)N=C3NC#N −6.9 ± 0.2
265 MAT-POS-69786b79-2_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NC6CC6 −6.9 ± 0.2
266 MAT-POS-69786b79-3_1 molecule CC1(CC1)NC(=O)C[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −6.9 ± 0.2
267 PET-UNK-14142a25-10_1 molecule CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −6.9 ± 0.1
268 VLA-UNK-61877630-6_2 molecule CNC(=O)CN1[C@H]([C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl)C(F)F −6.9 ± 0.2
269 EDJ-MED-8bb691af-9_1 molecule CNC(=O)CN1C[C@]2(CC(=O)N(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −6.9 ± 0.1
270 ALP-POS-41e2080f-1_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −6.9 ± 0.1
271 MAT-POS-50a80394-8_1 molecule CC1(CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6)C −6.9 ± 0.4
272 MAT-POS-b4d6b7fc-7_1 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4ccc(c5)NS(=O)(=O)C)Cl −6.9 ± 0.2
273 MAT-POS-50a80394-5_1 molecule CC[C@@H]1CN(C(=O)[C@@]12C[N@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 −6.8 ± 0.2
274 MAT-POS-c7726e07-5_1 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −6.8 ± 0.2
275 ALP-POS-ecbed2ba-14_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NCC#N −6.8 ± 0.2
276 MAT-POS-983b399a-3_1 molecule c1ccc2c(c1)cncc2N3C[C@@]4(CCOc5c4cc(cc5)Cl)CC3=O −6.79 ± 0.10
277 ALP-POS-ecbed2ba-12_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6 −6.8 ± 0.2
278 VLA-MRT-8c78ee15-3_1 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@@]3(C1)C(=O)N(C(=O)N3)c4cncc5c4cccc5)Cl −6.8 ± 0.2
279 MAT-POS-38eb6498-3_1 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)Cl −6.8 ± 0.4
280 ALP-POS-ecbed2ba-15_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCCC6)C#N −6.8 ± 0.3
281 MAT-POS-69786b79-4_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NC6(CC6)C#N −6.7 ± 0.2
282 MAT-POS-38eb6498-5_1 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)C(=O)NC)Cl −6.7 ± 0.2
283 JOH-MSK-1f2dff76-1_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl −6.7 ± 0.2
284 LUO-POS-868e8996-11_1 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −6.7 ± 0.2
285 PET-UNK-94036022-7_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl −6.7 ± 0.3
286 VLA-MRT-8c78ee15-4_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)N)NC3=O −6.7 ± 0.2
287 VLA-MRT-a639d434-1_1 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@@]3(C1)C(=O)N(C(=O)N3)c4cncc5c4cccc5)Cl −6.6 ± 0.2
288 MAT-POS-50a80394-7_1 molecule CC1(CN(C(=O)[C@@]12C[N@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C −6.6 ± 0.2
289 EDJ-MED-ede5c6cb-1_1 molecule CS(=O)(=O)Nc1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −6.5 ± 0.1
290 ALP-POS-afe0272e-1_1 molecule CNC(=O)C[N@H+]1Cc2cc(c(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)Cl −6.5 ± 0.2
291 VLA-UNK-f2612802-2_1 molecule CNC(=O)C[N@@]1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(c(cc5S1(=O)=O)F)Cl −6.5 ± 0.2
292 JOH-MSK-51c67e7d-2_1 molecule C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl −6.5 ± 0.1
293 EDJ-MED-94fddcec-5_1 molecule CS(=O)(=O)c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −6.5 ± 0.1
294 EDJ-MED-a6bab6fb-1_1 molecule Cc1cccc2c1c(cnc2)N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl −6.47 ± 0.09
295 EDJ-MED-e78d5f1a-1_1 molecule c1cc2cncc(c2c(c1)Cl)N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl −6.40 ± 0.10
296 LUO-POS-b4dec3be-2_1 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl −6.4 ± 0.2
297 MAT-POS-853c0ffa-8_1 molecule COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5c(cc(c6)F)Cl)Cl −6.4 ± 0.3
298 ALP-POS-ecbed2ba-5_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6CS(=O)(=O)C6 −6.3 ± 0.7
299 LUO-POS-b4dec3be-1_1 molecule CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl −6.3 ± 0.2
300 VLA-MRT-a639d434-3_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[NH2+]Cc5c4cc(cc5)Cl)NC3=O −6.3 ± 0.2
Last updated 2022-01-14T16:24:15.053114+00:00
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