index
int64 0
249k
| smiles
stringlengths 10
110
| selfies
stringlengths 32
404
| logP
float64 -6.88
8.25
| qed
float64 0.11
0.95
| SAS
float64 1.13
7.29
|
|---|---|---|---|---|---|
200 | CCn1cc(/C=C/C(=O)c2ccc3ccccc3c2)cn1
| [C][C][N][C][=C][Branch2][Ring1][Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | 3.9523 | 0.515665 | 2.132037 |
201 | CCC(CC)C(=O)Nc1cnn(-c2ccccc2F)c1
| [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N] | 3.3861 | 0.891086 | 2.183117 |
202 | O=C1O[C@H](C(=O)Nc2ccnc3ccnn23)Cc2ccccc21
| [O][=C][O][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | 1.4495 | 0.731511 | 2.968453 |
203 | COCCn1nnnc1[C@@H](C(C)C)N1CCSCC1
| [C][O][C][C][N][N][=N][N][=C][Ring1][Branch1][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][C][C][S][C][C][Ring1][=Branch1] | 1.0654 | 0.789486 | 3.232175 |
204 | O=C(NCCNS(=O)(=O)c1cccc(Cl)c1F)c1cccnc1
| [O][=C][Branch2][Ring1][Branch2][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][C][=C][C][=C][N][=C][Ring1][=Branch1] | 1.5824 | 0.775125 | 2.111327 |
205 | Cc1ccc(CNC(=O)NCc2nnc3n2CCC3)s1
| [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][S][Ring2][Ring1][Ring1] | 1.59362 | 0.906336 | 2.467943 |
206 | C/C=C/C[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1
| [C][/C][=C][/C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] | 1.3297 | 0.732036 | 3.61212 |
207 | O=C(N[C@@H](CO)c1ccco1)c1cc(Cl)ccc1OC1CCCC1
| [O][=C][Branch1][=C][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][C][Ring1][Branch1] | 3.7178 | 0.809841 | 2.774585 |
208 | Cc1cc(N(C)C)ccc1NC(=O)c1c[nH]c2nccc(Cl)c12
| [C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch2][Ring1][#Branch1] | 3.84302 | 0.74336 | 2.381574 |
209 | CCOC(=O)c1cccc(NC(=O)c2cn[nH]c2C)c1
| [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][#C] | 2.14712 | 0.838795 | 1.926293 |
210 | CCC(CC)[S@](=O)CCC(=O)[O-]
| [C][C][C][Branch1][Ring1][C][C][S@][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1] | 0.0637 | 0.612832 | 4.391498 |
211 | COCc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1
| [C][O][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][=C][Ring1][P] | 3.8201 | 0.814101 | 1.991892 |
212 | O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl
| [O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | 4.4546 | 0.611946 | 2.174543 |
213 | CC[C@@H](C)NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
| [C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | 1.9271 | 0.9292 | 2.547228 |
214 | COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)cc(C)c1
| [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] | 3.32696 | 0.645847 | 2.167714 |
215 | C[C@H](NC(=O)Cc1ccc[nH]1)C(=O)N1CCCC[C@H]1C
| [C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C] | 1.4629 | 0.883577 | 3.170832 |
216 | CCOC(=O)[C@H]1CCCN(C(=O)c2cc(C(C)C)n(C)n2)C1
| [C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch1][C][C][N][=Ring1][=Branch2][C][Ring1][P] | 1.9588 | 0.802111 | 2.875976 |
217 | C[C@H]([NH2+]Cc1nc(Cc2ccccc2)no1)[C@@H](C)n1cccn1
| [C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][C@@H1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1] | 1.57 | 0.725029 | 3.937529 |
218 | c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)no1
| [C][=C][C][Branch2][Ring1][=C][C][N][C][C][NH1+1][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring1][P][=N][O][Ring2][Ring1][#Branch1] | 0.3465 | 0.901742 | 3.639854 |
219 | CCCCNC(=O)CCc1c(C)nc2c3ccccc3nn2c1C
| [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][N][Ring1][=Branch2][C][=Ring1][=C][C] | 3.34824 | 0.694306 | 2.227746 |
220 | O=C(C[C@@H]1C[NH2+]CCO1)N[C@H]1C=CS(=O)(=O)C1
| [O][=C][Branch1][#Branch2][C][C@@H1][C][NH2+1][C][C][O][Ring1][=Branch1][N][C@H1][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | -2.2344 | 0.637859 | 4.837948 |
221 | C[C@@H]1CCO[C@@H]1C(=O)N1CC[C@H](C(N)=O)c2ccccc21
| [C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | 1.4172 | 0.903395 | 3.662394 |
222 | CCC[NH2+][C@H](Cc1nn(C)c2ccccc12)c1ncc[nH]1
| [C][C][C][NH2+1][C@H1][Branch2][Ring1][C][C][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][C][=C][NH1][Ring1][Branch1] | 1.5536 | 0.727858 | 3.960994 |
223 | CC(C)c1noc(-c2cc[nH+]c(N3CCN(C(=O)[C@H]4C[C@H]4C)CC3)c2)n1
| [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][P][C][=C][C][=NH1+1][C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][N][=C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | 1.9787 | 0.841584 | 4.096947 |
224 | O=C(NCc1cccnc1)NCc1ccnc(OCC(F)F)c1
| [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O] | 2.1199 | 0.821682 | 2.354917 |
225 | C[C@@H](NC(=O)N1CCCCCCC1)[C@@H]1CCCO1
| [C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1] | 2.5296 | 0.82113 | 2.872275 |
226 | COc1ccc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring2][C][C@H1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][C][=N][C][=N][N][Ring1][Branch1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2][O][C] | 2.9006 | 0.650025 | 2.966996 |
227 | Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)NCCC(C)C
| [C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C] | 1.75092 | 0.84695 | 3.085538 |
228 | CC(C)C1=CN=N[C@H]1[C@H]1CCC[NH+](C[C@@H](C)Cc2ccc3c(c2)OCO3)C1
| [C][C][Branch1][C][C][C][=C][N][=N][C@H1][Ring1][Branch1][C@H1][C][C][C][NH1+1][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | 3.2631 | 0.821713 | 5.05966 |
229 | COc1cc(CNC(=O)c2occc2Br)ccn1
| [C][O][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][Br][=C][C][=N][Ring1][S] | 2.3757 | 0.941966 | 2.387129 |
230 | Cc1cccc(COc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)c1
| [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][/C][=C][\S][C][=Branch1][C][=S][N][C][Ring1][=Branch1][=O][=C][Ring2][Ring1][#Branch1] | 4.82532 | 0.54359 | 2.323268 |
231 | O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1
| [O][=C][Branch2][Ring1][#Branch1][N][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | 3.429 | 0.891943 | 3.443742 |
232 | Cc1ccc([C@]2([NH3+])CC[C@@H]2C)cc1
| [C][C][=C][C][=C][Branch1][O][C@][Branch1][C][NH3+1][C][C][C@@H1][Ring1][Branch1][C][C][=C][Ring1][N] | 1.86212 | 0.680598 | 3.791473 |
233 | O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc2ccccc2c1
| [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 2.5887 | 0.550429 | 1.994901 |
234 | O=C(c1cc2c(F)cccc2[nH]1)N(C[C@@H]1CCCO1)c1ccncc1
| [O][=C][Branch1][P][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | 3.5278 | 0.772637 | 2.964194 |
235 | Cc1cc(C)c(NC(=O)c2cc3ccccc3n2C)c(C)c1
| [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | 4.35586 | 0.716572 | 1.977833 |
236 | CSc1ccccc1NC(=O)N[C@@H](CO)c1ccc(Cl)cc1
| [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 3.917 | 0.701041 | 2.455617 |
237 | Cc1cc(Br)ccc1CNC(=O)C1CC=CC1
| [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1] | 3.33992 | 0.835505 | 2.224512 |
238 | COc1ccc(CN/C(C)=C2/C(=O)N(c3ccc(OC)cc3)N=C2C)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][=C][C][C][=C][Ring2][Ring1][=Branch2] | 3.4901 | 0.778503 | 2.181467 |
239 | O=C(COC(=O)C1(c2ccccc2F)CCCC1)N1CCOCC1
| [O][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | 2.0395 | 0.794086 | 2.301103 |
240 | CC1(C)C(=O)NCC[NH+]1Cc1ccc(OCC(F)F)cc1
| [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][NH1+1][Ring1][Branch2][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][C][=C][Ring1][O] | 0.6238 | 0.852549 | 4.068212 |
241 | Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(=O)NC(C)C)cc1
| [C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N] | 3.29372 | 0.632242 | 1.817736 |
242 | C[C@@H]([C@@H](O)c1ccc2ncnn2c1)[N+](=O)[O-]
| [C][C@@H1][Branch2][Ring1][C][C@@H1][Branch1][C][O][C][C][=C][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][N+1][=Branch1][C][=O][O-1] | 0.4279 | 0.612613 | 3.818362 |
243 | C[C@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]1CCC[C@@H]1O
| [C][C@H1][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][O] | 3.0379 | 0.861574 | 3.042297 |
244 | COC[C@H]1CCC[NH+](Cc2cc(C)n(Cc3ccco3)c2C)C1
| [C][O][C][C@H1][C][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Ring1][N][C][C][Ring2][Ring1][Ring2] | 2.18754 | 0.888182 | 4.335534 |
245 | Cc1ccc([C@H](C)NC(=O)CN(C)C(=O)OC(C)(C)C)cc1F
| [C][C][=C][C][=C][Branch2][Ring1][N][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1][F] | 3.17822 | 0.911885 | 2.565772 |
246 | CC(=O)NCCC(=O)N1CCC[C@@H](C)C1
| [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1] | 0.7711 | 0.763426 | 2.367832 |
247 | COc1ccc(N2CCn3c2nn(CC(N)=O)c(=O)c3=O)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][C][Ring1][Branch1][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][Ring1][O][=O][C][=C][Ring2][Ring1][Branch1] | -0.9494 | 0.763628 | 2.441465 |
248 | ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl
| [Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][=N][O][N][=C][Ring1][Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 3.723 | 0.666236 | 3.884031 |
249 | CCc1sc(C(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)cc1C
| [C][C][C][S][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][C][=Ring2][Ring1][#Branch1][C] | 2.60332 | 0.876029 | 2.751356 |
250 | C[NH+](C)Cc1cc(NC(=O)CCCC(=O)N2CCCCCC2)[nH]n1
| [C][NH1+1][Branch1][C][C][C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][NH1][N][=Ring2][Ring1][Ring2] | 0.5656 | 0.693651 | 3.303708 |
251 | C[C@@H](Nc1ccc(COC(C)(C)C)cc1)c1ccc(C#N)cc1
| [C][C@@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | 5.04648 | 0.806258 | 2.517113 |
252 | NC(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(F)cc3)c2=O)cc1
| [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch2] | 2.3869 | 0.727176 | 1.904918 |
253 | Cc1cc(C(=O)N2CC[C@H](C)C[C@H]2C)c2c(C)nn(C)c2n1
| [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | 2.84574 | 0.807639 | 3.146647 |
254 | Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N3C[C@@H](C)C[C@@H](C)C3)cc1CC2
| [C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][O][C][=C][Ring1][N][C][=N][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S][C][C][Ring2][Ring1][Ring2] | 3.29062 | 0.745065 | 3.572808 |
255 | Cc1cc(C)cc(NC(=O)CC(C)C)c1
| [C][C][=C][C][Branch1][C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][Ring1][=C] | 3.28804 | 0.791924 | 1.72 |
256 | COc1cc(OC)cc([C@H]2CC[NH+](CCC(F)(F)F)C2)c1
| [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring2][C@H1][C][C][NH1+1][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=C][Ring2][Ring1][Ring1] | 2.0284 | 0.903689 | 4.271185 |
257 | CCn1ccnc(N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)c1=O
| [C][C][N][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][C@@H1][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][=C][C][Ring2][Ring1][Ring2][=O] | -0.5476 | 0.844902 | 3.953672 |
258 | C[C@@H]1CCC[C@](O)(c2ccc(Cl)s2)CC1
| [C][C@@H1][C][C][C][C@][Branch1][C][O][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring1][=C] | 4.1893 | 0.705975 | 3.337913 |
259 | CCOC(=O)C[C@H](C)CNC(=O)C(=O)N1CCc2ccc(C)cc21
| [C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | 1.58962 | 0.662007 | 2.879646 |
260 | COc1ccccc1C[NH+]1CCC[C@H](N2CCCC2=O)C1
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH1+1][C][C][C][C@H1][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][N] | 0.8649 | 0.905961 | 4.05095 |
261 | CCNc1ccc2c(OC)ccc(F)c2n1
| [C][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Branch1][C][F][C][Ring1][=Branch2][=N][Ring1][=N] | 2.8143 | 0.857525 | 2.077887 |
262 | Oc1ccc(C2[NH+](Cc3ccccc3)CC[NH+]2Cc2ccccc2)c(O)c1
| [O][C][=C][C][=C][Branch2][Ring1][N][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH1+1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][#Branch2] | 1.2802 | 0.559111 | 4.299541 |
263 | Fc1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3ncnn32)cc1Br
| [F][C][=C][C][=C][Branch2][Ring1][O][C@@H1][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch1][Br] | 5.0885 | 0.566024 | 3.585674 |
264 | COc1ccc(O)c(CNC2CC[NH+](Cc3ccccc3Cl)CC2)c1
| [C][O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][C][N][C][C][C][NH1+1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | 2.3913 | 0.740326 | 3.234703 |
265 | Cc1ccc(NCc2cccc(C(=O)NCc3ccco3)c2)c(F)c1
| [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C][C][Branch1][C][F][=C][Ring2][Ring1][Branch2] | 4.26922 | 0.676882 | 1.951215 |
266 | Cc1c(C(=O)N(C)[C@@H]2CCN(c3ccccc3Cl)C2=O)cnn1C
| [C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N][=O][C][=N][N][Ring2][Ring1][=Branch1][C] | 2.25942 | 0.858037 | 2.927724 |
267 | Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1cccc(Cl)c1C
| [C][C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C] | 3.58994 | 0.859556 | 2.421943 |
268 | CCOC(=O)[C@H]1CCCN(C(=O)c2cn(CCc3ccccc3)nn2)C1
| [C][C][O][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][=N][C][Ring2][Ring1][Branch1] | 1.9361 | 0.743632 | 2.610463 |
269 | C[C@@H]1[C@H](C(=O)[O-])CCN1S(=O)(=O)c1ccc(F)c(Cl)c1
| [C][C@@H1][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | 0.6281 | 0.833124 | 3.537153 |
270 | CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1
| [C][C][C][C][C][Branch2][Ring2][Ring2][O][C][=Branch1][C][=O][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C@H1][Ring1][S][C][C][C][Ring2][Ring1][#Branch2] | 4.5998 | 0.703205 | 3.500591 |
271 | CN(Cc1ccno1)Cc1c(C(=O)N2CC[NH+](C3CCCCC3)CC2)nc2ccccn12
| [C][N][Branch1][=Branch2][C][C][=C][C][=N][O][Ring1][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][N][=C][C][=C][C][=C][N][Ring2][Ring1][#Branch1][Ring1][=Branch1] | 1.6277 | 0.640209 | 3.789982 |
272 | Cc1cc(F)c([C@@H]([NH3+])[C@H]2Cc3ccccc3O2)cc1F
| [C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][C][C@@H1][Branch1][C][NH3+1][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C][F] | 2.55992 | 0.897045 | 3.652849 |
273 | COc1ccc(OCC(=O)N/N=C2\CCCc3ccccc32)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][/N][=C][\C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | 2.9308 | 0.852724 | 2.021619 |
274 | CC(C)[NH+]1CCC(N2CC[NH+](Cc3c(F)ccc(F)c3F)C[C@@H]2CCO)CC1
| [C][C][Branch1][C][C][NH1+1][C][C][C][Branch2][Ring1][=C][N][C][C][NH1+1][Branch1][P][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][F][C][C@@H1][Ring1][S][C][C][O][C][C][Ring2][Ring1][=Branch2] | 0.0111 | 0.604014 | 5.25932 |
275 | CC[NH2+][C@@H](C)c1cc(F)c(C)cc1N1C[C@H](C)S[C@H](C)C1
| [C][C][NH2+1][C@@H1][Branch1][C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][C@H1][Branch1][C][C][S][C@H1][Branch1][C][C][C][Ring1][Branch2] | 3.10862 | 0.909867 | 4.528861 |
276 | CC(C)c1nsc(NC[C@H](C2CC2)[NH+](C)C)n1
| [C][C][Branch1][C][C][C][=N][S][C][Branch1][S][N][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1+1][Branch1][C][C][C][=N][Ring1][=C] | 0.9965 | 0.807939 | 4.399228 |
277 | Cc1ccc(-c2nc(C[NH+]3CCCC[C@H]3c3cccnc3)c(C)o2)s1
| [C][C][=C][C][=C][Branch2][Ring1][S][C][=N][C][Branch2][Ring1][C][C][NH1+1][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Ring1][S][Ring2][Ring1][Branch2] | 3.72504 | 0.754297 | 4.30064 |
278 | COc1cccc(C2=C[C@H](C(=O)N3CCCCC3)N=N2)c1
| [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][=N][=C][Ring2][Ring1][Ring1] | 2.883 | 0.850325 | 3.149294 |
279 | O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(S(=O)(=O)NC2CC2)ccc1Br
| [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][=N][Br] | 2.3117 | 0.476109 | 2.325245 |
280 | c1ccc2c(c1)CC[C@H]([C@H]1CCCc3cccnc31)N2
| [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][Branch1][#C][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][N][Ring1][P] | 3.9284 | 0.815534 | 3.173906 |
281 | Cc1ccc(NC(=S)NC(C)C)cc1C
| [C][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=S][N][C][Branch1][C][C][C][C][=C][Ring1][=N][C] | 2.99824 | 0.744471 | 1.793433 |
282 | C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)N1CCCC1
| [C][C@@H1][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | 2.5981 | 0.901093 | 2.458359 |
283 | CCOc1ccc(Nc2ccc(C#N)c([N+](=O)[O-])c2)cc1
| [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][Ring2][Ring1][C] | 3.60878 | 0.651563 | 2.045455 |
284 | CC(C)OC(=O)CCNC(=O)c1cnn(-c2ccc(F)cc2)n1
| [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N] | 1.4779 | 0.822812 | 2.29166 |
285 | CCCCOc1ccccc1NC(=O)c1scnc1C1CC1
| [C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | 4.4517 | 0.734537 | 2.300655 |
286 | O=C1N=C(N2CCCCC2)S/C1=C1/C(=O)Nc2ccccc21
| [O][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][S][/C][Ring1][O][=C][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | 2.4651 | 0.747021 | 2.497357 |
287 | Cc1c([C@H](C)NC(=O)c2[nH]c3ccccc3c2Cl)cnn1C
| [C][C][=C][Branch2][Ring1][Branch2][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][C][=N][N][Ring2][Ring1][Ring2][C] | 3.35422 | 0.763446 | 2.787395 |
288 | CSc1cccc2sc(N3CCN(C(=O)c4ccn(C(C)C)n4)CC3)nc12
| [C][S][C][=C][C][=C][C][S][C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2][C][C][Ring1][S][=N][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1] | 3.758 | 0.605025 | 2.588306 |
289 | Cc1ccc(C)c2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc12
| [C][C][=C][C][=C][Branch1][C][C][C][=N][C][S][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Branch1][C][N][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][O][Ring2][Ring1][=Branch1] | 4.62954 | 0.497208 | 2.430988 |
290 | COC(=O)CCN(Cc1cnc2ncccn12)C1CCOCC1
| [C][O][C][=Branch1][C][=O][C][C][N][Branch1][#C][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1] | 1.2734 | 0.755977 | 2.826947 |
291 | O=C(c1c[nH]c2ccc(F)cc12)N(CC1CC1)CC(F)(F)F
| [O][=C][Branch1][P][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Branch1][C][F][Branch1][C][F][F] | 3.7215 | 0.833617 | 2.477183 |
292 | O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl
| [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/N][=C][/S][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | 4.4909 | 0.607675 | 3.348236 |
293 | Cc1cccc(C)c1NC(=O)C[NH+]1CCC(OCc2ccc(F)cc2)CC1
| [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][NH1+1][C][C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | 2.64514 | 0.817002 | 3.135915 |
294 | C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1COCCO1
| [C][C@H1][C][C][C][C@@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1] | 1.1913 | 0.683512 | 3.545385 |
295 | CC(C)[C@@H](C)CC(=O)NNC(=S)NC1CCCCC1
| [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=S][N][C][C][C][C][C][C][Ring1][=Branch1] | 2.4966 | 0.547992 | 2.794761 |
296 | Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)c1
| [C][C][=C][C][=C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][=Branch1][=C][\S][C][=Branch1][C][=S][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][P] | 4.34492 | 0.406267 | 2.511335 |
297 | CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
| [C][C][=Branch1][C][=O][N][C@@H1][C][=Branch1][C][=O][C][C@@H1][C@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C@@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring2][Ring1][S][C] | 3.202 | 0.78317 | 4.247596 |
298 | CCCNC(=O)[C@H]1CS[C@H](c2ccccc2O)N1C(C)=O
| [C][C][C][N][C][=Branch1][C][=O][C@H1][C][S][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Ring1][N][C][Branch1][C][C][=O] | 1.8809 | 0.89649 | 3.087671 |
299 | Cc1ccc(N2CC[C@H](C(=O)NC[C@@H](CC(C)C)N3CCOCC3)C2=O)cc1
| [C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C][C@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O] | 2.21102 | 0.730992 | 3.175726 |