Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
201 |
VLA-UCB-34f3ed0c-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5c[nH]c(=O)o5 |
−10.2
± 0.3
|
202 |
EN300-44873_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CC[N@@]5CCCS5(=O)=O |
−10.2
± 0.4
|
203 |
EN300-298552_1_2 |
|
CO[C@H]([C@@H]1CCOC1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.2
± 0.2
|
204 |
DAR-DIA-23e5a6a0-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@@H]5CC6([NH2+]5)COC6)Cl |
−10.2
± 0.3
|
205 |
EN300-204936_3_1 |
|
Cn1c(cnn1)C(=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.2
± 0.3
|
206 |
EN300-203293_4_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@H]5CNC(=O)O5 |
−10.2
± 0.4
|
207 |
EN300-1267093_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6C[C@@]6(C5)O |
−10.2
± 0.3
|
208 |
EN300-42154_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CS(=O)(=O)C5CCCC5 |
−10.2
± 0.3
|
209 |
EN300-128277_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(=O)NCC(F)F |
−10.2
± 0.2
|
210 |
EN300-74089_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CCOCC5)C#N |
−10.2
± 0.4
|
211 |
EN300-19700_3_1 |
|
COC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.2
± 0.2
|
212 |
EN300-19700_3_1 |
|
COC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.2
± 0.2
|
213 |
EN300-19700_3_1 |
|
COC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.2
± 0.2
|
214 |
EN300-1265948_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N5CCS(=O)(=O)CC5 |
−10.2
± 0.3
|
215 |
EN300-131093_3_2 |
|
C[C@H](C(=O)NCC(=O)C)OCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.2
± 0.3
|
216 |
EN300-6494158_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H]5C[C@@H](CO5)CO |
−10.2
± 0.3
|
217 |
EN300-1717166_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC56CC(C6)O |
−10.2
± 0.3
|
218 |
EN300-304662_2_1 |
|
Cc1nnc(o1)CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.2
± 0.3
|
219 |
EN300-73772_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCc5[nH]c(=O)[nH]n5 |
−10.2
± 0.3
|
220 |
EN300-202757_3_1 |
|
C[C@@H](CC(=O)N)C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.2
± 0.3
|
221 |
EN300-25572_3_1 |
|
C[C@@H]1CN(CCO1)C(=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.2
± 0.4
|
222 |
EN300-1273362_3_2 |
|
C[C@]1(CN(C1=O)C)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.1
± 0.3
|
223 |
EN300-7102031_1_1 |
|
COCC(CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)COC |
−10.1
± 0.3
|
224 |
EN300-90142_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5CCC[C@@H](C5)C(=O)N |
−10.1
± 0.2
|
225 |
VLA-UCB-50c39ae8-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@@H]5CC(=O)N5)Cl |
−10.1
± 0.2
|
226 |
JAG-UCB-706446eb-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)Cc5cccc(c5)C[NH3+] |
−10.1
± 0.3
|
227 |
EN300-113112_3_1 |
|
Cn1cnnc1COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.1
± 0.2
|
228 |
EN300-01527_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)NC[C@H]5CCCO5 |
−10.1
± 0.3
|
229 |
EN300-85760_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CCO5 |
−10.1
± 0.2
|
230 |
EN300-19700_1_1 |
|
COC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.1
± 0.2
|
231 |
EN300-19700_1_1 |
|
COC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.1
± 0.2
|
232 |
EN300-19700_1_1 |
|
COC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.1
± 0.2
|
233 |
EN300-69215_1_1 |
|
CN(C)C(=O)CCCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.1
± 0.3
|
234 |
MAK-UNK-3875bbc8-1_1
|
|
Cc1ccc2c(c1)[C@@H](CCO2)C(=O)N(C)c3cncc4c3cccc4 |
−10.1
± 0.1
|
235 |
DAR-DIA-23e5a6a0-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@@H]5CC6([NH2+]5)CCC6)Cl |
−10.1
± 0.6
|
236 |
EN300-258477_1_1 |
|
C[C@@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OC |
−10.1
± 0.2
|
237 |
EN300-69070_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CC5)C(=O)N |
−10.1
± 0.3
|
238 |
EN300-62574_1_1 |
|
Cn1c(nnn1)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.1
± 0.2
|
239 |
EN300-261210_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@]5(CCOC5)C#N |
−10.1
± 0.3
|
240 |
EN300-213358_1_1 |
|
Cn1c(ncn1)COCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.1
± 0.4
|
241 |
EN300-301925_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@]5(CCCOC5)C#N |
−10.1
± 0.2
|
242 |
EN300-77006_1_1 |
|
Cc1nc(on1)COCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.1
± 0.3
|
243 |
EN300-7457160_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5=NO[C@H](C5)CC6(COC6)O |
−10.1
± 0.3
|
244 |
EN300-6238494_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)[C@@H]5COCCO5 |
−10.1
± 0.3
|
245 |
EN300-7457159_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5cc(on5)C6(COC6)O |
−10.1
± 0.3
|
246 |
EN300-22879_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N5CCCC[C@@H]5C(=O)N |
−10.1
± 0.3
|
247 |
EDJ-MED-28ec730d-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5c[nH]nc5 |
−10.1
± 0.2
|
248 |
EN300-90225_1_1 |
|
Cn1nc(nn1)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.1
± 0.2
|
249 |
EN300-206870_1_1 |
|
Cc1nnc(s1)COCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.1
± 0.3
|
250 |
DAR-DIA-0d514e7d-28_1
|
|
C[C@H]1COc2ccc(cc2[C@]1(C)C(=O)Nc3cncc4c3cccc4)Cl |
−10.1
± 0.1
|
251 |
MAK-UNK-8be7dca9-4_1
|
|
c1cc2cncc(c2cc1N3CC[NH2+]CC3)NC(=O)[C@@H]4CCOc5c4cc(cc5)Cl |
−10.06
± 0.10
|
252 |
EN300-181938_1_1 |
|
C[C@@](CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(C=C)O |
−10.1
± 0.2
|
253 |
EN300-6494158_3_3 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]5C[C@H](CO5)CO |
−10.1
± 0.3
|
254 |
EN300-7353672_1_4 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]([C@H](CC5)O)CO |
−10.1
± 0.5
|
255 |
VLA-UCB-34f3ed0c-21_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CC[C@H]5CC(=O)NC5 |
−10.0
± 0.3
|
256 |
EN300-31969_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H]5CC(=O)N(C5)CC6CC6 |
−10.0
± 0.3
|
257 |
EN300-125140_2_1 |
|
COCC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.0
± 0.4
|
258 |
EN300-214800_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCCN5CCNC5=O |
−10.0
± 0.3
|
259 |
EN300-7459916_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC(=O)CO |
−10.0
± 0.3
|
260 |
EN300-95598_3_1 |
|
Cn1cc(cn1)S(=O)(=O)NCCOCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.0
± 0.5
|
261 |
EN300-20496_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CO[C@H]5CCOC5=O |
−10.0
± 0.2
|
262 |
EN300-1608590_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5nc(on5)N6CCOCC6 |
−10.0
± 0.3
|
263 |
EN300-18249_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC(=O)N |
−10.0
± 0.2
|
264 |
EN300-219020_3_1 |
|
Cn1ncc(n1)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.0
± 0.3
|
265 |
EN300-219020_3_1 |
|
Cn1ncc(n1)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.0
± 0.3
|
266 |
EN300-2958082_3_1 |
|
C[C@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)NC |
−10.0
± 0.3
|
267 |
EN300-364679_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCn5cnnn5 |
−10.0
± 0.2
|
268 |
EN300-331941_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5C[C@H]5C(=O)N |
−10.0
± 0.3
|
269 |
EN300-302058_2_1 |
|
CON1CC[C@@H](C1=O)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.0
± 0.3
|
270 |
EN300-73772_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5[nH]c(=O)[nH]n5 |
−10.0
± 0.2
|
271 |
EN300-124918_1_1 |
|
Cn1c(=O)[nH]c(n1)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.0
± 0.2
|
272 |
EN300-90225_2_1 |
|
Cn1nc(nn1)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.0
± 0.2
|
273 |
VLA-UCB-50c39ae8-7_1
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−10.0
± 0.2
|
274 |
EN300-6736413_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CO[C@H]5CCNC5=O |
−10.0
± 0.2
|
275 |
EN300-6736413_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CO[C@H]5CCNC5=O |
−10.0
± 0.2
|
276 |
EN300-248526_3_2 |
|
c1ccc(cc1)[C@](COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)(C(=O)N)O |
−10.0
± 0.3
|
277 |
EN300-18249_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N |
−10.0
± 0.2
|
278 |
EN300-47606_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)NC[C@@H]5CCS(=O)(=O)C5 |
−10.0
± 0.3
|
279 |
EN300-182913_3_1 |
|
CC(C)(C(=O)N)C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.0
± 0.3
|
280 |
JOH-SUS-a69c159d-6_1
|
|
c1ccc2c(c1)c(c(nc2F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.95
± 0.07
|
281 |
EN300-207873_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CC5(CC5)O |
−10.0
± 0.2
|
282 |
EN300-135060_1_1 |
|
COC(=O)CSCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.0
± 0.3
|
283 |
EN300-17381_4_2 |
|
C[C@H](C(=O)N)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.3
|
284 |
EN300-17381_4_2 |
|
C[C@H](C(=O)N)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.3
|
285 |
EN300-17381_4_2 |
|
C[C@H](C(=O)N)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.3
|
286 |
EN300-12139_1_1 |
|
CN(C)C(=O)CSCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.4
|
287 |
EN300-02067_3_2 |
|
C[C@H](COC)NC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.3
|
288 |
EN300-78135_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(=O)NC5CC5 |
−9.9
± 0.2
|
289 |
EN300-306316_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCc5[nH]ncn5 |
−9.9
± 0.2
|
290 |
EN300-264744_1_2 |
|
CC(C)([C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)F)O |
−9.9
± 0.2
|
291 |
EN300-52325_1_1 |
|
CCCS(=O)(=O)CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.4
|
292 |
EN300-6488034_1_1 |
|
CC1(CN(C[C@@H](O1)CC(=O)N)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−9.9
± 0.4
|
293 |
EN300-113218_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CS[C@H]5CCOC5=O |
−9.9
± 0.3
|
294 |
EN300-1968342_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H](CF)O |
−9.9
± 0.4
|
295 |
EN300-1968342_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H](CF)O |
−9.9
± 0.4
|
296 |
EN300-20375_1_1 |
|
COCCOCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.3
|
297 |
EN300-1696962_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCCCn5cnnn5 |
−9.9
± 0.4
|
298 |
EN300-178293_3_1 |
|
C[NH+]1CCN(CC1)C(=O)CCOCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.9
± 0.6
|
299 |
EN300-05512_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N[C@H]5CCS(=O)(=O)C5 |
−9.9
± 0.3
|
300 |
EDJ-MED-28ec730d-1_1
|
|
COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.3
|