id_structure	smiles
235	CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1csc2ccccc21
249	O=S(=O)(Cc1ccccc1)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
55	OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1ccnc(Cl)c1)C(F)(F)F
34	COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(cccc2C)[nH]1)C(F)(F)F
137	COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
105	COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(F)(F)F
40	COc1ncc(C#N)cc1-c1ccc(C(C)NS(=O)(=O)c2c(C)noc2C)cc1
92	COc1ncccc1-c1ccc(C(C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
121	COc1ccc(F)cc1-c1ccc(C(C)NS(=O)(=O)c2c(C)noc2C)cc1
178	COc1ccc(F)cc1-c1ccc(C(C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
227	Cc1ccnc(SCC(=O)C2(OC(=O)c3ccco3)CCC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)n1
278	CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1cc2ccccc2s1
182	CC(C)S(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
221	Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
67	Cc1noc(C)c1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1
61	COc1ccc2c(c1)CCC1C3CCC(O)(CC=CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C3(C)CCC21
268	CC12CC(O)C3C(CCC4=CC(=O)C=CC43C)C1CCC2(OC(=O)c1ccco1)C(=O)CSc1nccc2ccccc21
259	Cc1ccc(CC(O)C2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)cc1
168	CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CCC2CC(=O)O
53	CCCc1cc(C2=NC3OCCCC3S2)ccc1OCCCOc1ccc2c(c1)CCC2CC(=O)O
78	CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1ccsc1
109	CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1ccc(Cl)s1
279	CCC(CC)C1(CC(O)(C(=O)Nc2ccc3c(=O)onc(C)c3c2)C(F)(F)F)CCCc2ccccc21
128	CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc(O)c(Br)c1
180	CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc(O)c(F)c1
274	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CSc1nc2ccccc2s1
276	CC12CC(O)C3(F)C(CCC4=CC(=O)CCC43C)C1CCC2(O)C(=O)CSc1nc2ccccc2s1
127	O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
219	CC(C)N(c1ccccc1)S(=O)(=O)c1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
285	CC1(C(=O)Nc2nncs2)CC2c3ccccc3C1c1ccccc12
257	CC1(C(=O)Nc2nccs2)CC2(Br)c3ccccc3C1c1ccccc12
282	CC12CC(O)C3C(CCC4=CC(=O)C=CC43C)C1CCC2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2s1
248	CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C1CCC2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2o1
25	CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C
21	CON=C(C)c1ccsc1C=C1Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
147	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCF
281	CC(C)(C(=O)Nc1nncs1)C1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(Cl)c3)ccc21
296	Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCCC4)CCCc4ccccc43)C(F)(F)F)cc12
251	CC12CC(O)C3(F)C(CC(F)C4=CC(=O)C=CC43C)C1CC1OC(c3ccc(SCc4ccccc4)cc3)OC12C(=O)CO
239	CC12CC(O)C3(F)C(CC(F)C4=CC(=O)C=CC43C)C1CC1OC(c3ccc(CSc4ccccc4)cc3)OC12C(=O)CO
292	Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCCCC4)CCCc4ccccc43)C(F)(F)F)cc12
181	CC(C)CC1(CCO)CC(CNC(=O)COCCOCCNC(=O)C2(O)C(C)CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC32C)ON1Cc1ccccc1
170	CC12CC(O)C3(F)C(CC(F)C4=CC(=O)C=CC43C)C1CC1OC(c3ccc(Oc4ccc(=O)[nH]n4)cc3)OC12C(=O)CO
270	CC12CC(O)C3(F)C(CC(F)C4=CC(=O)C=CC43C)C1CC1OC(c3ccc(Oc4ccccc4)cc3)OC12C(=O)CO
124	CC12CC(O)C3(F)C(CC(F)C4=CC(=O)C=CC43C)C1CC1OC(c3ccc(Cc4ccc(O)cc4)cc3)OC12C(=O)CO
208	CSc1cccc(Sc2ccc(C3OC4CC5C6CC(F)C7=CC(=O)C=CC7(C)C6(F)C(O)CC5(C)C4(C(=O)CO)O3)cc2)c1
187	CC12CC(O)C3(F)C(CC(F)C4=CC(=O)C=CC43C)C1CC1OC(c3ccc(CN4CCOCC4)cc3)OC12C(=O)CO
214	Cc1nc(SCC(=O)C2(OC(=O)c3ccco3)CCC3C4CCC5=CC(=O)CCC5(C)C4C(O)CC32C)sc1C
287	CC12CC(O)C3(F)C(CC(F)C4=CC(=O)C=CC43C)C1CC1OC(c3ccc(-c4ccccc4)cc3)OC12C(=O)CO
297	Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CC4)CCCc4ccccc43)C(F)(F)F)cc12
49	C=CCC1Oc2c(Br)cc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
243	CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2C(O)c1ccc(F)cc1
189	Cc1ccc2c(cccc2NCC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)n1
234	CC(C)(C(=O)Nc1nccs1)C1c2ccccc2Oc2cc(O)ccc21
277	CC(C)(C(=O)Nc1nncs1)C1c2ccccc2Oc2cc(O)ccc21
294	Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCC4)CCCc4ccccc43)C(F)(F)F)cc12
236	CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccc2[nH]ccc2c1
247	Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCC3)CC(C)(C)c3cc(F)ccc3O)cc12
286	Cc1noc(=O)c2ccc(NC(=O)C(O)(Cc3ccccc3)CC(C)(C)c3cc(F)ccc3O)cc12
269	CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O
202	CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc2c1OCC2
216	Cc1cc2c(c(C(C)(C)CC(O)(Cc3cc4ccccc4[nH]3)C(F)(F)F)c1)OCC2
288	Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12
35	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)O
204	CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1ccc(Cl)cc1
212	CC1(CC(O)(CNc2cccc3ncccc32)C(F)(F)F)CCCc2ccccc21
250	CC1(CC(O)(CNc2cccc3cnccc32)C(F)(F)F)CCCc2ccccc21
244	COc1ccc(F)cc1C(C)(C)CC(O)(CNc1ccc2c(c1)COC2=O)Cc1ccccc1
171	CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O
261	CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
263	CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2C(O)c1coc2ccccc21
272	CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2C(O)c1csc2ccccc21
179	CC1(CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)CCCc2ccccc21
238	CCC1(CC(O)(Cc2cc(Cl)nc3ccccc23)C(F)(F)F)CCCc2ccccc21
167	CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2C(O)c1ccsc1
141	Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F
150	CC1(CC(O)(Cc2cc3ccccc3[nH]2)C(F)(F)F)CCCc2ccccc21
185	CCC1(CC(O)(Cc2cc3ccncc3[nH]2)C(F)(F)F)CCCc2ccccc21
232	CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(-c2ccccc2)ccc1O
223	CC(O)C1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C
79	C=CCC1(C)C(=O)C(C)(C)Nc2c(C)cc(-c3cccc4cc[nH]c43)c(Cl)c21
38	CC(C)(C)ON=C1CC(C)(C)Nc2cc(F)c(-c3cccc4c(Cl)c[nH]c43)c(F)c21
125	Cc1cc(-c2cccc3cc[nH]c32)c(Cl)c2c1NC(C)(C)C(O)C2C
217	CC(C)(C(=O)Nc1nncs1)C1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc21
96	COc1ccc(F)cc1-c1ccc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
293	CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC2C(O)c1cccc2ccccc21
256	CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
155	CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccnc1Cl
210	CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ncccc1Cl
192	CC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC2C(O)CCC1CC1
26	O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1ccsc1
271	CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2C3C(C)(C)C(=O)Nc2nncs2)cc1F
198	CN(C)C(=O)c1cnc(-c2ccc3c(c2)Oc2ccccc2C3C(C)(C)C(=O)Nc2nncs2)nc1
113	COc1c(O)ccc2c1-c1ccc3c(c1C(=Cc1sccc1C(=O)C1CCCCC1)O2)C(C)=CC(C)(C)N3
134	COc1c(O)ccc2c1-c1ccc3c(c1C(=Cc1sccc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3