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
|
|---|---|---|---|---|---|
300 | COc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][O][C] | 3.0463 | 0.86325 | 1.882684 |
301 | Cc1ccc(C(F)(F)F)cc1/C=C/C(=O)[O-]
| [C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][/C][=C][/C][=Branch1][C][=O][O-1] | 1.77692 | 0.730242 | 2.73608 |
302 | Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1
| [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | 3.15242 | 0.697074 | 2.802016 |
303 | c1cc(C[NH2+]Cc2ccco2)cc(OC2CCCC2)c1
| [C][=C][C][Branch1][O][C][NH2+1][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | 2.8646 | 0.871296 | 3.040753 |
304 | O=C(c1cccs1)N(Cc1ccc(F)cc1)Cc1cc(-c2ccccc2)cn2nnnc12
| [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][N][=N][N][=C][Ring1][#C][Ring1][Branch1] | 4.8345 | 0.360487 | 2.54966 |
305 | COc1ccccc1CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Cl] | 0.7583 | 0.846109 | 3.032989 |
306 | c1cc(-c2nc3c4cn[nH]c4ncn3n2)ccc1COc1ccc2c(c1)CCC2
| [C][=C][C][Branch2][Ring1][Ring1][C][N][=C][C][C][=N][NH1][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][N][=Ring1][N][=C][C][=C][Ring2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | 3.7353 | 0.497444 | 2.594161 |
307 | CN(C(=O)c1ccc(Cl)cc1O)C1CCC(=O)CC1
| [C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1] | 2.6293 | 0.903566 | 2.328621 |
308 | CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
| [C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | 0.7297 | 0.874555 | 2.048643 |
309 | Cc1ccc(S(=O)(=O)N2C[C@@H](CC(=O)[O-])c3ccccc32)c(C)c1
| [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | 1.73594 | 0.852727 | 3.131172 |
310 | Cc1cc(N)nc(SCC(=O)NC[C@@H](c2ccccc2)C(C)C)n1
| [C][C][=C][C][Branch1][C][N][=N][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] | 3.01532 | 0.589585 | 2.757386 |
311 | Cn1cc(C(N)=O)c(NC(=O)c2ccc3sccc3c2)n1
| [C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring2][Ring1][Ring2] | 1.986 | 0.778782 | 2.423793 |
312 | COc1cc2c(cc1O)[C@H](c1cnc(-c3cccc(C)c3)nc1)CC(=O)N2
| [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch2][Ring1][=Branch1][C][=C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][C][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] | 3.64032 | 0.67772 | 2.966675 |
313 | CC(=O)Nc1ccc(O[C@H](C)c2nc(C(C)(C)C)no2)cc1
| [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C@H1][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | 3.4655 | 0.915271 | 2.676843 |
314 | O=C(c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)C(F)(F)F
| [O][=C][Branch2][Ring1][#C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][S][C][=C][Branch1][=Branch1][N][Ring1][=C][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | 4.6866 | 0.600855 | 2.691574 |
315 | CC(C)CNC(=O)NC(=O)[C@@H](C)Nc1ccc(OC(C)C)cc1
| [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | 2.756 | 0.717351 | 2.498243 |
316 | C=C[C@](C)(O)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]21C
| [C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][C@H1][C][Branch1][C][C][=C][C][=Branch1][C][=O][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][Branch2][Ring1][=C][C] | 4.6814 | 0.731645 | 4.432208 |
317 | CC[C@H](C)Sc1nncn1-c1ccccc1C
| [C][C][C@H1][Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | 3.46632 | 0.758339 | 2.691001 |
318 | COCC(=O)N1CCCc2ccc(NC(=O)c3cccc(Br)c3)cc21
| [C][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][Ring1][S][Ring2][Ring1][Ring2] | 3.627 | 0.826629 | 2.077179 |
319 | C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2ccccc2c1
| [C][C@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 4.8992 | 0.70871 | 2.137348 |
320 | Cc1cc(Br)ccc1SCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
| [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][C] | 4.74232 | 0.428003 | 2.376729 |
321 | Nc1ccc2c(c1)CN(C(=O)c1ccc(Cl)cn1)CC2
| [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][S] | 2.5157 | 0.818882 | 2.167517 |
322 | C[C@H](CN(C)C(=O)c1ccc(F)c(F)c1F)C(=O)[O-]
| [C][C@H1][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=Branch1][C][=O][O-1] | 0.5619 | 0.768316 | 3.227485 |
323 | NC(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c([N+](=O)[O-])c1
| [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][O] | 3.9957 | 0.268645 | 2.28131 |
324 | CN(C(=O)CSCC(F)(F)F)c1cccc([N+](=O)[O-])c1
| [C][N][Branch1][S][C][=Branch1][C][=O][C][S][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] | 2.8531 | 0.615061 | 2.555486 |
325 | C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@H]1COc2ccccc2O1
| [C][=C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][N][=C][Ring1][S][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | 3.00382 | 0.460741 | 3.07878 |
326 | CC(=O)N[C@@H](CC(=O)Nc1ccnn1Cc1ccc(C)o1)c1ccccc1
| [C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.03882 | 0.665004 | 2.761847 |
327 | CNC(=O)Cc1nc(C[NH+](C)C2CCC(c3ccccc3)CC2)cs1
| [C][N][C][=Branch1][C][=O][C][C][=N][C][Branch2][Ring1][Branch2][C][NH1+1][Branch1][C][C][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][S][Ring2][Ring1][Ring2] | 2.1727 | 0.834035 | 3.727462 |
328 | COCCOc1c(Cl)cccc1NC(=O)Cc1c[nH]c2ccccc12
| [C][O][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | 4.0277 | 0.604177 | 2.094201 |
329 | COCCN1[C@@H](C)CN(C(=O)C[NH+](C)C2CC2)C[C@H]1C
| [C][O][C][C][N][C@@H1][Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][NH1+1][Branch1][C][C][C][C][C][Ring1][Ring1][C][C@H1][Ring1][#C][C] | -0.7689 | 0.727699 | 4.595486 |
330 | CSc1nncn1/N=C\c1cc(Cl)ccc1F
| [C][S][C][=N][N][=C][N][Ring1][Branch1][/N][=C][\C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] | 2.6747 | 0.633576 | 2.720908 |
331 | CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1
| [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][C][C][=Branch1][C][=O][C@H1][Ring1][Branch1][C][Ring1][=Branch2] | 1.8324 | 0.635841 | 3.083868 |
332 | C[C@@H](CCO)SCc1ccccc1OC(F)F
| [C][C@@H1][Branch1][Ring2][C][C][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | 3.2921 | 0.803263 | 2.794523 |
333 | C[C@@H]1C[C@@H]1C(=O)Nc1ccc(F)cc1C(=O)NC1CCC(O)CC1
| [C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | 2.4535 | 0.790937 | 2.876983 |
334 | COc1ccccc1CNC(=O)COc1ncnc2oc(C)c(C)c12
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][O][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1] | 2.54344 | 0.739992 | 2.346516 |
335 | Fc1ccc(F)c(C[NH+]2CCC(n3cc(-c4cccnc4)nn3)CC2)c1F
| [F][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][=C][C][NH1+1][C][C][C][Branch2][Ring1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=N][Ring1][O][C][C][Ring1][P][=C][Ring2][Ring1][=Branch2][F] | 2.1774 | 0.714719 | 3.606099 |
336 | O=C(C[NH+]1CCC(C(=O)c2ccc(Cl)cc2)CC1)NC[C@H]1COCCO1
| [O][=C][Branch2][Ring1][O][C][NH1+1][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C][N][C][C@H1][C][O][C][C][O][Ring1][=Branch1] | 0.3492 | 0.713299 | 3.876934 |
337 | CCC[NH+](C)C[C@H]1CCN(C(=O)Nc2cc(NC(C)=O)ccc2C)C1
| [C][C][C][NH1+1][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | 1.73192 | 0.739326 | 3.750912 |
338 | Cc1nc2ncnn2c(NCCOC2CCCCCC2)c1C
| [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][=C][N][C][C][O][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C] | 2.89244 | 0.673933 | 2.636526 |
339 | C[C@H]1CN(Cc2cnn(-c3ccccc3)n2)C[C@H](C)S1
| [C][C@H1][C][N][Branch2][Ring1][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][C@H1][Branch1][C][C][S][Ring2][Ring1][Ring1] | 2.5931 | 0.866889 | 3.354093 |
340 | COc1cc(OC)cc([C@@H](N[C@@H](C)c2ccc(F)cn2)c2[nH+]ccn2C)c1
| [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][N][C@@H1][Branch1][P][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][=NH1+1][C][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2] | 2.8307 | 0.688975 | 4.077611 |
341 | CC(C)CCc1noc(C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)n1
| [C][C][Branch1][C][C][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][NH1+1][Branch1][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring1][P] | 0.6386 | 0.808175 | 4.666611 |
342 | CCc1nc2n(n1)CCC[C@H]2NC(=O)c1ccc(-n2cc(C)cn2)cc1
| [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N] | 2.59952 | 0.782327 | 3.07982 |
343 | C[C@@H](NC(=O)c1ccccc1CSc1nc2ccccc2[nH]1)C1CC1
| [C][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][C][Ring1][Ring1] | 4.3835 | 0.620434 | 2.626933 |
344 | O=C([C@H]1CCCN1S(=O)(=O)N1CCCCC1)N1CCSCC1
| [O][=C][Branch2][Ring1][#Branch1][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][S][C][C][Ring1][=Branch1] | 0.7569 | 0.768782 | 2.937506 |
345 | Cn1c(=O)c(=O)n(CC(=O)N2CCC3(CC2)OCCO3)c2cccnc21
| [C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] | -0.5393 | 0.694728 | 3.149861 |
346 | COc1ccc(C(=O)N(CC2=CC=C[C@@H]3N=CC=C23)C2CC2)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][C][=C][C@@H1][N][=C][C][=C][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch1] | 3.1754 | 0.824029 | 3.452898 |
347 | CCc1ccc(-c2nc(N)ccc2[N+](=O)[O-])cc1
| [C][C][C][=C][C][=C][Branch1][P][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][S] | 2.8014 | 0.659164 | 2.09779 |
348 | c1csc([C@@H]2CN(Cc3cnc(C4CCC4)s3)CCO2)c1
| [C][=C][S][C][Branch2][Ring1][O][C@@H1][C][N][Branch1][P][C][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][Ring1][=Branch2][C][C][O][Ring1][S][=C][Ring2][Ring1][Branch1] | 4.0456 | 0.818865 | 3.232264 |
349 | O=S(=O)(/N=C(\[O-])c1ccsc1)N1CCCC1
| [O][=S][=Branch1][C][=O][Branch1][=N][/N][=C][Branch1][C][\O-1][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][C][Ring1][Branch1] | 0.1956 | 0.588967 | 3.283982 |
350 | Cc1nccn1CC(=O)N1CCCC[C@@H]1CCNC(=O)c1ccccc1
| [C][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 2.39272 | 0.866429 | 2.63519 |
351 | C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2
| [C][C@H1][Branch2][Ring1][=C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | 4.6255 | 0.465546 | 3.082708 |
352 | COc1ccc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)cs3)c2C)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][N][=N][C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][S][Ring1][=C][=C][Ring2][Ring1][Ring1][C][C][=C][Ring2][Ring1][#Branch2][O][C] | 4.11212 | 0.460603 | 2.477027 |
353 | CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2
| [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2] | 2.7414 | 0.935939 | 2.273601 |
354 | Cc1cc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)CC2)c(C)s1
| [C][C][=C][C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=C][Branch1][C][C][S][Ring2][Ring1][O] | 3.65494 | 0.712092 | 3.060453 |
355 | O=C(Nc1ccc(Oc2ccc(Cl)nn2)cc1)[C@@H](O)c1ccccc1
| [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][C][=C][Ring1][=C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.5944 | 0.711944 | 2.527102 |
356 | CCCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)Nc1cccc(Cl)c1Cl
| [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][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | 4.1782 | 0.737973 | 3.046357 |
357 | Cc1ccc(NC(=O)CSc2nnc([C@@H]3CCCN3C(=O)c3cccc(C)c3)n2C)cc1
| [C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch2][Ring1][#Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C][C][=C][Ring2][Ring1][#C] | 4.14004 | 0.550366 | 2.667786 |
358 | Cc1noc(C)c1CCCNC(=O)N[C@H]1CC(=O)N(C2CC2)C1
| [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | 1.28654 | 0.78205 | 2.938927 |
359 | CC(C)(C)[C@@H]1CCC(=O)[C@@H](CN2CCOCC2)C1
| [C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] | 2.3501 | 0.757102 | 3.192818 |
360 | COc1cc(/C=C2\SC([N-]c3cccc(C(=O)[O-])c3)=NC2=O)cc(OC)c1O
| [C][O][C][=C][C][Branch2][Ring1][N][/C][=C][\S][C][Branch1][P][N-1][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=N][C][Ring1][#C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2][O] | 2.4486 | 0.767285 | 3.624699 |
361 | C=CCO[C@H](C)C(=O)Nc1ccc(F)cc1Br
| [C][=C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] | 3.1178 | 0.837719 | 2.62385 |
362 | O=C(CN1CCN(Cc2ccc(F)c(F)c2)CC1)c1cccs1
| [O][=C][Branch2][Ring1][O][C][N][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][#C][C][=C][C][=C][S][Ring1][Branch1] | 3.0268 | 0.775792 | 2.038417 |
363 | CC[NH+]1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3ccon3)CC2)C1
| [C][C][NH1+1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring1][=N][C][Ring2][Ring1][Branch2] | 1.9893 | 0.921902 | 4.599936 |
364 | C[C@H]1C[C@H]([NH+]2CC[C@H](S(=O)(=O)NC3CC3)C2)CC(C)(C)C1
| [C][C@H1][C][C@H1][Branch2][Ring1][#Branch1][NH1+1][C][C][C@H1][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring2] | 0.9402 | 0.823084 | 5.111098 |
365 | CC[C@H](Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
| [C][C][C@H1][Branch2][Ring1][=Branch1][S][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N] | 4.61814 | 0.367413 | 3.040911 |
366 | COC(=O)[C@]1(NC2CC2)CC[C@H](Sc2ncc(C)cn2)C1
| [C][O][C][=Branch1][C][=O][C@][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C@H1][Branch1][=N][S][C][=N][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][Ring1][P] | 2.09342 | 0.666414 | 3.806594 |
367 | COc1ccccc1Nc1nn(CN(C)OC)c(=S)s1
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][Branch1][Branch2][C][N][Branch1][C][C][O][C][C][=Branch1][C][=S][S][Ring1][O] | 2.87699 | 0.648605 | 2.744734 |
368 | Cc1cc(C)c(C)c(S(=O)(=O)/N=C(\[O-])c2cc(C3CC3)n(C(C)(C)C)n2)c1C
| [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][/N][=C][Branch1][C][\O-1][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][N][=C][Ring2][Ring1][#Branch2][C] | 3.24498 | 0.570809 | 3.319948 |
369 | CC(C)(O)C#Cc1ccc(C[NH2+][C@H]2CCCN(c3nc4ccccc4s3)C2)s1
| [C][C][Branch1][C][C][Branch1][C][O][C][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][NH2+1][C@H1][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C][S][Ring2][Ring1][=Branch1] | 3.2126 | 0.637364 | 3.944912 |
370 | COc1ccc(OC)c(S(=O)(=O)n2cc3c(=O)n(C)c(=O)n(C)c3n2)c1
| [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=N][Ring1][=N][=C][Ring2][Ring1][Branch2] | -0.3121 | 0.631143 | 2.605751 |
371 | C/[NH+]=C(/NCc1noc(C(C)(C)C)n1)N[C@@H](C)c1ccc(F)cc1F
| [C][/NH1+1][=C][Branch2][Ring1][Ring2][/N][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | 1.1521 | 0.575694 | 3.765579 |
372 | Cc1nnsc1C(=O)Nc1nnc(-c2ccc(Br)cc2)o1
| [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][N] | 2.91132 | 0.759629 | 2.4096 |
373 | CCN(Cc1ccc(OC)c(OC)c1)C(=O)C[NH+]1CC[C@@H](C)[C@H](O)C1
| [C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][NH1+1][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2] | 0.3379 | 0.760425 | 4.18475 |
374 | O=C([O-])[C@H]1CCCCN1C(=O)CSCc1ccccc1
| [O][=C][Branch1][C][O-1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1.0508 | 0.824786 | 2.817803 |
375 | Cc1cccc([C@H](O)C[C@@H]2CCCCC[NH2+]2)c1
| [C][C][=C][C][=C][C][Branch1][#C][C@H1][Branch1][C][O][C][C@@H1][C][C][C][C][C][NH2+1][Ring1][#Branch1][=C][Ring1][S] | 1.92452 | 0.828368 | 4.03121 |
376 | O=C(C1CCCCC1)N1CCN(Cn2cc(Br)cn2)CC1
| [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | 2.3276 | 0.836884 | 2.311671 |
377 | Cc1ccccc1COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1
| [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@@H1][C][=C][Branch1][Branch2][C][C][C][C][Ring1][=Branch1][=O][N][C][=N][N][=N][N][Ring1][Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | 3.58252 | 0.718662 | 3.132502 |
378 | CCO[C@@H]1C[C@@H]([NH+](C)C[C@@H]2CCCN(S(C)(=O)=O)C2)C12CCCCC2
| [C][C][O][C@@H1][C][C@@H1][Branch2][Ring1][Branch2][NH1+1][Branch1][C][C][C][C@@H1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][Ring1][P][C][C][C][C][C][Ring1][=Branch1] | 1.3006 | 0.772203 | 5.075077 |
379 | CCn1c(=O)c(=O)[nH]c2cc(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)ccc21
| [C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][=N] | 0.8217 | 0.43051 | 2.962037 |
380 | COc1cc(OC)cc([C@@H](NC(=O)N(C)C2CCCCC2)c2nccn2C)c1
| [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch2] | 3.5008 | 0.806423 | 2.928414 |
381 | O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1
| [O][=C][C@H1][C@@H1][C][=C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][O][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | 3.3653 | 0.410344 | 4.594802 |
382 | CCNc1ncc(COc2cccc3ccccc23)s1
| [C][C][N][C][=N][C][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring1][P] | 4.3071 | 0.726553 | 2.099067 |
383 | Cc1noc(C)c1CCCNC(=O)c1c(C)nn(Cc2ccccc2)c1C
| [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C] | 3.51568 | 0.634647 | 2.233571 |
384 | C[C@H]1CC([NH2+][C@@H](C)c2c[nH]c3cc(F)ccc23)C[C@H](C)O1
| [C][C@H1][C][C][Branch2][Ring1][=Branch1][NH2+1][C@@H1][Branch1][C][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Ring2] | 2.8874 | 0.889643 | 4.334336 |
385 | C/C(=C1/SC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(Br)cc1
| [C][/C][=Branch2][Ring1][=Branch2][=C][/S][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | 5.7335 | 0.583493 | 2.296814 |
386 | Cc1ccc(NC(=O)C[C@H]2SC([N-]c3ccc(N(C)C)cc3)=NC2=O)c(C)c1
| [C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C@H1][S][C][Branch1][P][N-1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][C][Ring1][#C][=O][C][Branch1][C][C][=C][Ring2][Ring1][O] | 4.40144 | 0.779282 | 3.627882 |
387 | CO[C@H]1CCCC[C@H]1NC(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C
| [C][O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C] | 1.2681 | 0.74012 | 4.043243 |
388 | Cc1nn(C)c(C)c1CN[C@H]1CCC[NH2+]C1
| [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C@H1][C][C][C][NH2+1][C][Ring1][=Branch1] | -0.14766 | 0.772391 | 4.095467 |
389 | Cc1cc(=O)[nH]c(SCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1
| [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=N][Ring2][Ring1][=Branch1] | 2.59762 | 0.679144 | 4.33428 |
390 | COC1CC[NH+](Cn2nc(-c3ccc(C)cc3)n(C)c2=S)CC1
| [C][O][C][C][C][NH1+1][Branch2][Ring1][#Branch2][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring1][=N][=S][C][C][Ring2][Ring1][Branch1] | 1.57771 | 0.871043 | 3.628421 |
391 | C[NH2+][C@]1(C(=O)[O-])CCC[C@@H](OCC2CCCCC2)C1
| [C][NH2+1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@@H1][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][P] | 0.2078 | 0.794866 | 4.411584 |
392 | Cc1nnc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)s1
| [C][C][=N][N][=C][Branch2][Ring1][=N][S][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][O][C][S][Ring2][Ring1][Branch1] | 3.80216 | 0.589917 | 2.570959 |
393 | CC(C)CN(CCC#N)C(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1
| [C][C][Branch1][C][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2] | -0.13482 | 0.726075 | 3.853501 |
394 | Cc1cc(CN2CCN3C(=O)NC[C@@H]3C2)cc(C)c1OC(F)F
| [C][C][=C][C][Branch2][Ring1][C][C][N][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][Branch1][C][C][=C][Ring2][Ring1][C][O][C][Branch1][C][F][F] | 2.11424 | 0.925736 | 3.105081 |
395 | CCNC(=O)c1cccc(NC(=O)NCCCSC)c1
| [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][S][C][=C][Ring1][#C] | 2.3109 | 0.677094 | 1.921089 |
396 | Cn1c(-c2cccc3ccccc23)nn(CN2CCOCC2)c1=S
| [C][N][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][N][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=S] | 3.06099 | 0.678598 | 2.324815 |
397 | CCCCCN1C(=O)/C(=C/c2ccc(O)c(OCC)c2)SC1=S
| [C][C][C][C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][O][C][C][=C][Ring1][#Branch2][S][C][Ring1][P][=S] | 4.1823 | 0.435781 | 2.219122 |
398 | N#CCCN(Cc1ccccc1)C(=S)NC(=O)c1cccc(Cl)c1
| [N][#C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | 3.77058 | 0.802927 | 2.108757 |
399 | CCCS(=O)(=O)c1ccccc1C(=O)Nc1nnc(CC)s1
| [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1] | 2.5365 | 0.871865 | 2.227853 |