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
|
|---|---|---|---|---|---|
500 | CC(C)OCCN1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1
| [C][C][Branch1][C][C][O][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring1] | 3.2799 | 0.862763 | 2.144843 |
501 | CCn1cc(-c2nc(-c3cccc(Cl)c3)no2)c(=O)c2ccccc21
| [C][C][N][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | 4.3918 | 0.525492 | 2.198663 |
502 | COC[C@@H](C)NC(=O)C(=O)Nc1cc(-c2ccccc2)nn1C(C)C
| [C][O][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][Branch1][C][C][C] | 2.2206 | 0.789117 | 2.802816 |
503 | C#CCOc1ccccc1CN1CCN(C2=[NH+]C[C@@H](C)S2)CC1
| [C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][=NH1+1][C][C@@H1][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][N] | 0.3881 | 0.826761 | 3.744629 |
504 | COCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
| [C][O][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | 1.3648 | 0.751659 | 2.444912 |
505 | Cc1ccc(C[C@H](O)c2c(F)cc(Br)cc2F)cc1
| [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][C] | 4.31182 | 0.853643 | 2.525589 |
506 | COC(=O)[C@@]1(NC2CCCC2)CCCS[C@H]1C
| [C][O][C][=Branch1][C][=O][C@@][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][C][C][S][C@H1][Ring1][N][C] | 2.3459 | 0.788524 | 3.72995 |
507 | CCC[NH2+][C@H](Cc1ccccc1)[C@@H]1CN(CC)CCO1
| [C][C][C][NH2+1][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][Branch1][Ring1][C][C][C][C][O][Ring1][Branch2] | 1.2918 | 0.822907 | 3.890539 |
508 | C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C)n(C)c1=O
| [C][=C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][N][Ring1][Branch1][C@H1][Branch1][C][C][C][Branch1][C][C][=N][N][Ring1][Branch2][C][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | 0.4694 | 0.77115 | 3.504363 |
509 | C[C@H]1CCCC[C@H]1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
| [C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl] | 2.6694 | 0.839236 | 2.819425 |
510 | COCCn1ccc2ccc(NC(=O)NCCc3ccccn3)cc21
| [C][O][C][C][N][C][=C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | 3.0469 | 0.687705 | 2.201674 |
511 | Cc1nc(CNC(=O)C(=O)Nc2cc(Cl)ccc2Cl)no1
| [C][C][=N][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=N][O][Ring2][Ring1][Ring2] | 1.93972 | 0.843757 | 2.235174 |
512 | CS[C@@H]1CC[C@H](NC(=O)CCC(=O)c2ccc(C)s2)C1
| [C][S][C@@H1][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring2][Ring1][C] | 3.41972 | 0.802167 | 3.286566 |
513 | Cc1nc(/C=N/Nc2ccc(Cl)nn2)c[nH]1
| [C][C][=N][C][Branch1][#C][/C][=N][/N][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][=C][NH1][Ring1][#C] | 1.60752 | 0.632367 | 3.292742 |
514 | O=C(CSc1nnnn1C1CC1)N[C@H](CO)C(=O)[O-]
| [O][=C][Branch1][#C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1] | -2.6729 | 0.545441 | 3.304065 |
515 | O=C(COc1ccc(Br)cc1)N[C@H]1CCS(=O)(=O)C1
| [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | 1.1312 | 0.896945 | 2.471443 |
516 | CCc1nnc(NC(=O)c2ccccc2N)s1
| [C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring1][#C] | 1.935 | 0.817911 | 2.000432 |
517 | O=C([O-])c1ccccc1-c1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)C(=O)N=C2[O-])o1
| [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][=C][/C][=C][\C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][Ring1][#C][O-1][O][Ring2][Ring1][=Branch1] | 2.3816 | 0.529639 | 3.228896 |
518 | COc1ccc(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][O][C] | 3.4831 | 0.644036 | 1.963925 |
519 | COc1ccc(Cn2ccc3nc(N4CCN(c5ccccc5)CC4)ncc3c2=O)cc1
| [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=C] | 3.175 | 0.480579 | 2.214051 |
520 | Cc1nn(C)cc1/C=N/NC(=O)c1ccncc1
| [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][/C][=N][/N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | 0.88742 | 0.652189 | 2.352777 |
521 | N#Cc1ccc(OC2CCC(NC(=O)c3ccc[nH]3)CC2)nc1
| [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=C][N][=C][Ring2][Ring1][Branch1] | 2.40138 | 0.907164 | 2.567055 |
522 | CC(C)c1ccc2oc(-c3ccc(C[NH3+])cc3)nc2c1
| [C][C][Branch1][C][C][C][=C][C][=C][O][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branch2][=N][C][Ring1][=N][=C][Ring1][P] | 3.3601 | 0.775811 | 2.571302 |
523 | COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(F)cc2)cc1OC
| [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C@@H1][N][C][=Branch1][C][=O][N][C@@][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@H1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C] | 2.9468 | 0.484389 | 3.410424 |
524 | Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)n(-c2ccccc2F)n1
| [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring2][Ring1][=Branch2] | 3.78874 | 0.552881 | 2.150126 |
525 | CCC(=O)N1CCCC[C@@H]1C(=O)NCCc1ccc(F)cc1C
| [C][C][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C] | 2.58392 | 0.904132 | 2.507496 |
526 | Cc1ccc(S(=O)(=O)N2C(N)=C(C#N)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)c2ccccc2)cc1
| [C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@H1][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][S] | 4.3819 | 0.52556 | 3.18918 |
527 | C[NH+](C)[C@@H]1CC[C@H](NC(=O)[C@@H]2CCCc3[nH]ncc32)C1
| [C][NH1+1][Branch1][C][C][C@@H1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][NH1][N][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][Ring1][P] | 0.0114 | 0.749577 | 4.774988 |
528 | CCOCCS(=O)(=O)[N-]c1cc(Br)ccc1O
| [C][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N-1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O] | 2.5262 | 0.814892 | 3.527959 |
529 | NC1=NC(=O)[C@H](CC(=O)N2CC[C@H](c3ccccc3)C2)S1
| [N][C][=N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][S][Ring2][Ring1][Ring2] | 1.3493 | 0.924262 | 3.077233 |
530 | Cc1noc(-c2cccnc2N2CC[C@H](NC(=O)COc3ccc(F)cc3)C2)n1
| [C][C][=N][O][C][Branch2][Ring2][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][P][=N][Ring2][Ring1][N] | 2.35302 | 0.683034 | 2.797917 |
531 | Cc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C)cn3)n2)nc1
| [C][C][=C][C][=C][Branch2][Ring1][S][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=N][Ring1][S][N][=C][Ring2][Ring1][=Branch2] | 2.92684 | 0.662866 | 2.496162 |
532 | CN(CC1CCCC1)C(=O)C(=O)Nc1cccc(SC(F)F)c1
| [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][S][C][Branch1][C][F][F][=C][Ring1][#Branch2] | 3.5884 | 0.640783 | 2.42981 |
533 | COc1cccnc1N(C)C(=O)C[C@H](C)Cc1ccc(Cl)cc1
| [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 3.9753 | 0.775418 | 2.745274 |
534 | O=C(c1cc(=O)[nH]c2ccccc12)N1CCC([C@H](O)c2ccccc2)CC1
| [O][=C][Branch2][Ring1][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][N][C][C][C][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] | 3.1139 | 0.742131 | 2.587136 |
535 | CCO[C@@H]1C[C@@H]([NH3+])[C@@H]1Nc1ncc(Cl)cc1F
| [C][C][O][C@@H1][C][C@@H1][Branch1][C][NH3+1][C@@H1][Ring1][Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] | 1.0739 | 0.862903 | 4.350345 |
536 | CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1
| [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | 4.4685 | 0.55204 | 1.835903 |
537 | COCCOC[C@H]1CC[NH+](C2C[C@@H](C)O[C@H](C)C2)C1
| [C][O][C][C][O][C][C@H1][C][C][NH1+1][Branch1][#C][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][Ring1][=N] | 0.5102 | 0.7295 | 5.032777 |
538 | O=C1OC(c2ccccc2OC(F)F)=N/C1=C\c1cccc(F)c1
| [O][=C][O][C][Branch1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][=N][/C][Ring1][#C][=C][\C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | 3.7716 | 0.613274 | 2.350773 |
539 | COc1ccccc1CNC(=O)c1cc2sccc2n1Cc1cccc(F)c1
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][N][Ring1][Branch2][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | 4.8288 | 0.486807 | 2.16476 |
540 | CCOC(=O)C1(NCc2nnc(-c3cc(C)oc3C)o2)CCCC1
| [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][C][=N][N][=C][Branch1][N][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][O][Ring1][N][C][C][C][C][Ring2][Ring1][Ring1] | 2.91194 | 0.805823 | 2.805359 |
541 | N#Cc1cccc(NC(=O)N2CCC(NC(=O)CC3CCCC3)CC2)c1
| [N][#C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | 3.25108 | 0.856115 | 2.181004 |
542 | CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1ccc(SC)cc1
| [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][N][Ring1][Branch1][C@H1][Ring1][#C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] | 3.9893 | 0.504703 | 3.189952 |
543 | Cc1cc(NC(=O)N[C@@H](Cc2ccccc2)c2ccccc2F)n(C)n1
| [C][C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][N][=Ring2][Ring1][=Branch2] | 3.97312 | 0.704492 | 2.609064 |
544 | C[C@H](Sc1cccc[n+]1[O-])C(=O)NC[C@H]1COc2ccccc2O1
| [C][C@H1][Branch1][O][S][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1][C][=Branch1][C][=O][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | 1.7568 | 0.510991 | 3.29393 |
545 | O=C(NCCOc1ccc2c(c1)OCO2)c1cc(C2CC2)on1
| [O][=C][Branch2][Ring1][Ring2][N][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] | 2.0895 | 0.825156 | 2.337504 |
546 | N#CCC[NH2+]C1(C(=O)[O-])CC1
| [N][#C][C][C][NH2+1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch1] | -2.25402 | 0.492278 | 5.046668 |
547 | CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccccn1
| [C][C][C@@H1][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | 2.564 | 0.851627 | 2.367622 |
548 | Cc1nc(C[C@@H](N)[C@]2([NH+](C)C)CCC[C@H](C)C2)cs1
| [C][C][=N][C][Branch2][Ring1][Branch2][C][C@@H1][Branch1][C][N][C@][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch2][=C][S][Ring2][Ring1][C] | 1.41472 | 0.88599 | 4.71397 |
549 | CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)C1=O
| [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][\O][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][C][NH1+1][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C][=O] | 1.1054 | 0.779956 | 3.810429 |
550 | CC(C)Cn1cc[nH+]c1CN[C@@H](c1ccccc1)C(C)C
| [C][C][Branch1][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | 3.4451 | 0.812743 | 3.696522 |
551 | Cc1c(C[NH+]2CCC[C@H]2c2ccc3c(c2)OCO3)cc(C#N)n1C
| [C][C][=C][Branch2][Ring1][Branch2][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Branch1][Ring1][C][#N][N][Ring2][Ring1][=Branch1][C] | 1.8539 | 0.943563 | 4.495668 |
552 | O=C(CBr)c1cnc2ccc(Cl)cn12
| [O][=C][Branch1][Ring1][C][Br][C][=C][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][#Branch2][Ring1][#Branch1] | 2.5653 | 0.621065 | 2.688991 |
553 | COc1ccc(F)cc1NC(=O)c1sccc1S(=O)(=O)N(C)C
| [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | 2.3984 | 0.890767 | 2.118446 |
554 | COc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccc(C)c(C)c2)C1=O
| [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][/C][=C][/C][=Branch1][C][=O][N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][=C][=O] | 3.53594 | 0.617709 | 2.313351 |
555 | CC(C)(C)c1ccc(C(=O)N[C@H]2CCN3CCCc4cccc2c43)cc1
| [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C][N][C][C][C][C][=C][C][=C][C][Ring1][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | 4.6115 | 0.8213 | 2.634122 |
556 | CC[NH+]1CCC[C@@]2(CC1)C[NH+]=C(N)N2c1ccc(C)cc1
| [C][C][NH1+1][C][C][C][C@@][Branch1][Branch1][C][C][Ring1][#Branch1][C][NH1+1][=C][Branch1][C][N][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | -0.96218 | 0.68894 | 5.574311 |
557 | CN(C)c1ccc(/C=C(/C#N)C(=O)c2cccc(C#N)c2)cc1
| [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | 3.41416 | 0.48281 | 2.282481 |
558 | CCCC[C@@H](NC(N)=O)C(=O)Nc1cc(OC)ccc1F
| [C][C][C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][F] | 1.9999 | 0.721908 | 2.367467 |
559 | COC1=CC2=NC(SCc3cc(-c4ccccc4)on3)=NC2=CC1
| [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring2][S][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][=N][C][Ring2][Ring1][C][=C][C][Ring2][Ring1][=Branch1] | 4.2033 | 0.805409 | 3.35993 |
560 | Cc1ccc([C@@](C)(O)CNC(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)o1
| [C][C][=C][C][=C][Branch2][Ring2][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][#Branch2] | 1.49782 | 0.594985 | 4.624492 |
561 | C[C@@H](NC(=O)CSc1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1
| [C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | 4.9706 | 0.595652 | 2.60724 |
562 | CCN1CCN(S(=O)(=O)c2cc(-c3csc(C)n3)ccc2C)CC1
| [C][C][N][C][C][N][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][N][C][C][C][Ring2][Ring1][=Branch1] | 2.75314 | 0.831451 | 2.17668 |
563 | Cc1nccn1Cc1ccc(NC(=O)c2cccc(-n3cccc3)c2)cc1
| [C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | 4.28282 | 0.556334 | 2.125334 |
564 | Cc1cccc([S@@](=O)Cc2ccc(N)c(F)c2)c1
| [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][S@@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring1][P] | 3.02412 | 0.855525 | 2.783712 |
565 | CC(C)C[C@@H](C[NH3+])c1nc(C2CCOCC2)no1
| [C][C][Branch1][C][C][C][C@@H1][Branch1][Ring1][C][NH3+1][C][=N][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring1][O] | 1.3352 | 0.869361 | 3.772269 |
566 | CC1=NC(SCC(=O)Nc2ccccc2C(F)(F)F)=NC(=O)[C@H]1Cc1ccccc1
| [C][C][=N][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][C][=Branch1][C][=O][C@H1][Ring2][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 4.5931 | 0.71656 | 3.129681 |
567 | Cc1ccc(F)cc1NC(=O)C(=O)NCCCn1cc[nH+]c1
| [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][C][=C][NH1+1][=C][Ring1][Branch1] | 0.89472 | 0.645354 | 3.111374 |
568 | COc1cccc(C[NH2+]Cc2cccc(Br)c2OC)c1OC
| [C][O][C][=C][C][=C][C][Branch1][P][C][NH2+1][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][C][O][C] | 2.7385 | 0.814442 | 2.973649 |
569 | Nc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1
| [N][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][S][Ring1][N][=N][Ring2][Ring1][Branch2] | 2.9689 | 0.413007 | 2.476459 |
570 | CCc1noc(CN(CC)C(=O)C(C)(C)NC(=O)c2cccs2)n1
| [C][C][C][=N][O][C][Branch2][Ring1][=C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][=Branch1] | 2.2506 | 0.829139 | 2.713751 |
571 | CC(C)C[C@](C)(O)CNC(=O)CC[C@H](C)O
| [C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][O] | 1.0607 | 0.621706 | 3.18702 |
572 | C=C[C@@H](C)NC(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C
| [C][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][C] | 2.82436 | 0.51142 | 3.277981 |
573 | O=C(Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1
| [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][S][C@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C] | 2.928 | 0.608792 | 3.037905 |
574 | CC1(C)CCC[C@H]1N1C(=O)c2cccc(N)c2C1=O
| [C][C][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][O][=O] | 2.4435 | 0.621111 | 3.110142 |
575 | CCCNC(=O)NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O
| [C][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | 1.9122 | 0.612079 | 2.687558 |
576 | O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(C(=O)Nc2ccccc2)CC1
| [O][=C][Branch2][Ring1][C][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | 4.4019 | 0.683455 | 2.003891 |
577 | CCc1nc2n(n1)C[C@H]([NH2+]CCNS(=O)(=O)c1ccccc1)CC2
| [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@H1][Branch2][Ring1][Ring2][NH2+1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | -0.3028 | 0.693997 | 3.864823 |
578 | CCCCN(C(=O)c1oc2ccccc2c1C)c1c(N)n(CCC)c(=O)[nH]c1=O
| [C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][=C][Branch1][C][N][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][NH1][C][Ring1][O][=O] | 3.03032 | 0.627813 | 2.522632 |
579 | CCCn1c(S[C@H](C(N)=O)c2ccccc2)nc2sc(CC)cc2c1=O
| [C][C][C][N][C][Branch2][Ring1][C][S][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][S][C][Branch1][Ring1][C][C][=C][C][=Ring1][#Branch1][C][Ring2][Ring1][=Branch1][=O] | 3.7491 | 0.48027 | 2.86035 |
580 | COc1cccc(CCNC(=O)CN2CCN(c3ccccc3O)CC2)c1
| [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch2] | 1.8817 | 0.785154 | 1.925138 |
581 | c1ccc2c(NCc3nnc(C4CCC4)o3)cccc2c1
| [C][=C][C][=C][C][Branch2][Ring1][C][N][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][=C][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | 4.1024 | 0.751407 | 2.137431 |
582 | CC1=C(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)[C@H](C)N=N1
| [C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C@H1][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C@H1][Branch1][C][C][N][=N][Ring2][Ring1][O] | 0.6796 | 0.771738 | 4.783833 |
583 | CCOc1ccc([C@@H]2Nc3ccc(C(=O)N(C)C)cc3[C@H]3C=CC[C@H]32)cc1
| [C][C][O][C][=C][C][=C][Branch2][Ring1][S][C@@H1][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][C@H1][C][=C][C][C@H1][Ring1][Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | 4.6136 | 0.771803 | 3.285554 |
584 | COc1ccc(Cc2sc(NC(=O)[C@H]3COc4ccccc4O3)nc2C)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][S][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][C][=Ring2][Ring1][C][C][C][=C][Ring2][Ring1][#Branch2] | 3.82942 | 0.687741 | 2.719348 |
585 | Cc1cnc2nc(C[C@H](O)C(F)(F)F)[nH]c2c1
| [C][C][=C][N][=C][N][=C][Branch1][=C][C][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][NH1][C][Ring1][N][=C][Ring1][S] | 1.73202 | 0.853054 | 3.281488 |
586 | CCN(CC(C)(C)O)C(=O)COCc1ccccc1Cl
| [C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 2.476 | 0.840639 | 2.336621 |
587 | O=C(Nc1cccc2ccccc12)NC1CC[NH+](CC(F)F)CC1
| [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][C][NH1+1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2] | 2.2737 | 0.790739 | 3.277233 |
588 | O=C1C(=O)N(CC[NH+]2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1
| [O][=C][C][=Branch1][C][=O][N][Branch1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C@@H1][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][/C][Ring2][Ring1][#Branch1][=C][Branch1][C][\O][C][=C][C][=C][S][Ring1][Branch1] | 0.9931 | 0.229061 | 3.979496 |
589 | CC[C@@H](C)N(CC)C(=O)c1ccccc1N
| [C][C][C@@H1][Branch1][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | 2.5294 | 0.791204 | 2.450161 |
590 | Cc1cc(C)c(C(=O)Cn2nc(N)n(Nc3cccs3)c2=S)c(C)c1
| [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][N][N][Branch1][=Branch2][N][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][N][=S][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | 3.74115 | 0.510936 | 3.004354 |
591 | C[C@H]1CN(C(=O)CC[C@H](C)c2ccccc2)C(C)(C)CO1
| [C][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][Ring2] | 3.5962 | 0.826169 | 3.250652 |
592 | CN(C)c1nc2c(c(-c3ccc(S(C)(=O)=O)cc3)n1)CCCC2
| [C][N][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring1][S][C][C][C][C][Ring2][Ring1][C] | 2.4919 | 0.863609 | 2.347343 |
593 | CC(C)c1ccc(CNC(N)=[NH2+])cc1
| [C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=NH2+1][C][=C][Ring1][O] | -0.0266 | 0.478727 | 2.510147 |
594 | CN(C)N1C(N)=C(C#N)[C@@H](c2cccs2)C2=C1CCCC2=O
| [C][N][Branch1][C][C][N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][C][C][C][C][Ring1][=Branch1][=O] | 2.32488 | 0.907875 | 3.400439 |
595 | O=C(N[C@H]1C=C[C@H](C(=O)[O-])C1)c1cc(F)c(Cl)cc1Cl
| [O][=C][Branch1][S][N][C@H1][C][=C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | 1.5569 | 0.685526 | 3.783245 |
596 | CC(C)n1nnnc1COc1cccc(C(=O)NC2CCCCCC2)c1
| [C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S] | 3.2856 | 0.78874 | 2.235104 |
597 | O=S(=O)(NCc1ccc(Cl)cc1Cl)c1ccccc1Br
| [O][=S][=Branch1][C][=O][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | 4.2344 | 0.808685 | 1.920325 |
598 | COC[C@H](NC(=O)c1cc(-c2ccccc2)c(C)[nH]c1=O)C(N)=O
| [C][O][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][NH1][C][Ring1][=N][=O][C][Branch1][C][N][=O] | 0.58042 | 0.732605 | 2.706095 |
599 | O[C@H]1CCCCC[C@H]1n1cc(-c2ccccc2Cl)cn1
| [O][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=N][Ring1][N] | 4.0696 | 0.815571 | 2.965833 |