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
|
|---|---|---|---|---|---|
249,400 | CC[C@H](C)[C@H]1CN(C[C@@H]2CN(C)CCO2)[C@H](C(C)C)C[NH2+]1
| [C][C][C@H1][Branch1][C][C][C@H1][C][N][Branch1][=N][C][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][NH2+1][Ring1][P] | 0.6353 | 0.822959 | 4.847739 |
249,401 | CCCN(C[C@@H]1CCCCO1)c1cc(C)c([N+](=O)[O-])cn1
| [C][C][C][N][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][#Branch2] | 3.08372 | 0.587988 | 3.05808 |
249,402 | Cc1nc(C(F)(F)F)nc(N2CCC[C@@H](c3ccn[nH]3)C2)c1C
| [C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][C][N][C][C][C][C@@H1][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O][=C][Ring2][Ring1][Branch1][C] | 3.21934 | 0.906761 | 3.307019 |
249,403 | CCn1ccnc1SCCN1C(=O)NC2(CCCC2)C1=O
| [C][C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O] | 1.8597 | 0.670135 | 3.079811 |
249,404 | Cc1nc(NC(=O)c2cccc(SC(C)C)c2)sc1C
| [C][C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][S][C][Branch1][C][C][C][=C][Ring1][#Branch2][S][C][=Ring2][Ring1][C][C] | 4.51274 | 0.80794 | 2.160662 |
249,405 | O=C(CCc1c[nH]c2ccccc12)Nc1ccc(N2CCc3sccc3C2)nc1
| [O][=C][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][N][=C][Ring1][#C] | 4.7584 | 0.48366 | 2.383562 |
249,406 | CCCCCNC(=O)N(C)CCS(C)(=O)=O
| [C][C][C][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | 0.8626 | 0.692169 | 2.23571 |
249,407 | CCc1noc(C)c1C(=O)N[C@H](C)c1ccc(F)c(F)c1
| [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | 3.31462 | 0.924136 | 2.645118 |
249,408 | CCCC(=O)N[C@H]1CCC[NH+]([C@@H]2CCC[C@H](C3CC3)C2)C1
| [C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][NH1+1][Branch1][S][C@@H1][C][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][Ring1][#C] | 1.9188 | 0.802354 | 4.707284 |
249,409 | Cc1cc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](C)C[C@@H]2C)no1
| [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][NH1+1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][=N][O][Ring2][Ring1][#Branch1] | 0.88162 | 0.887582 | 4.21666 |
249,410 | CC(C)[C@@H](Cc1ccc(F)cc1)N[C@H](C)c1nnc(-c2cccs2)o1
| [C][C][Branch1][C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][#Branch2] | 4.8551 | 0.626228 | 3.146264 |
249,411 | CC[C@@H]([NH2+][C@H](C)Cn1ncc2ccccc2c1=O)c1ccc(N(C)C)cc1
| [C][C][C@@H1][Branch2][Ring1][=Branch1][NH2+1][C@H1][Branch1][C][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] | 2.5657 | 0.698565 | 3.771924 |
249,412 | CO[C@@H](CNCc1ccc(-n2cncn2)cc1)c1ccc(F)cc1
| [C][O][C@@H1][Branch2][Ring1][Branch1][C][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 2.8837 | 0.719502 | 2.66223 |
249,413 | CCOc1ccccc1C(=O)N1CCN(C(=O)CCOC(C)C)CC1
| [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][C][C][Ring1][=C] | 2.1848 | 0.760139 | 2.017957 |
249,414 | O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
| [O][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S] | 2.1401 | 0.652279 | 2.182011 |
249,415 | CN(C(=O)c1ccc(F)c(F)c1F)c1cc(F)ccc1F
| [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | 3.6587 | 0.595828 | 2.274869 |
249,416 | Cc1nc(Cc2nnc(SCC[S@](=O)c3ccccc3)o2)cs1
| [C][C][=N][C][Branch2][Ring1][#Branch2][C][C][=N][N][=C][Branch1][S][S][C][C][S@][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][S][=C][S][Ring2][Ring1][=Branch1] | 3.32522 | 0.587577 | 3.225599 |
249,417 | O=C(N/N=C/c1ccc(Cl)cc1Cl)Nc1ccccc1
| [O][=C][Branch1][S][N][/N][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 4.149 | 0.624315 | 1.878326 |
249,418 | CCOC(=O)c1c(NC(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)sc2c1CCCC2
| [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][NH1+1][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N][S][C][=C][Ring2][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] | 2.8006 | 0.64379 | 3.266582 |
249,419 | Cc1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCCC3=O)[C@H]2c2cccs2)cc1
| [C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C@H1][Ring2][Ring1][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][=N] | 3.27942 | 0.680733 | 3.192673 |
249,420 | COC(=O)[C@H](NC(=O)COc1ccccc1)c1ccc(Cl)c(F)c1
| [C][O][C][=Branch1][C][=O][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | 2.8884 | 0.806193 | 2.405828 |
249,421 | C[C@H](CNC(=O)[C@H]1CCCCC[C@@H]1[NH3+])C(=O)[O-]
| [C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][NH3+1][C][=Branch1][C][=O][O-1] | -1.3206 | 0.632054 | 4.421237 |
249,422 | C1=C(c2cccc(C[NH2+]Cc3ccc4c(c3)OCO4)c2)CN=N1
| [C][=C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][NH2+1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][C][C][N][=N][Ring2][Ring1][#Branch1] | 2.4856 | 0.921381 | 3.638997 |
249,423 | Cc1ccc(S(=O)(=O)NCCC(=O)NNc2ccc(F)cc2)c(C)c1
| [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | 2.25424 | 0.65847 | 2.078564 |
249,424 | OCCC[C@@H]1CCC[NH+]1Cc1c(O)ccc2ccccc12
| [O][C][C][C][C@@H1][C][C][C][NH1+1][Ring1][Branch1][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | 1.8652 | 0.79054 | 4.167666 |
249,425 | COC(=O)N[C@H](Cc1ccccc1)C(N)=O
| [C][O][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | 0.439 | 0.791433 | 2.093351 |
249,426 | O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CC[NH+]2CCC[C@H]2C1
| [O][=C][Branch2][Ring2][#Branch1][C][C][=C][N][=C][C][=Branch2][Ring1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#Branch2][N][=Ring1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][N][C][C][NH1+1][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2] | 2.0168 | 0.630721 | 4.421808 |
249,427 | C[NH+]1CCC(Cc2noc(-c3ccc([C@@H]4CCCO4)s3)n2)CC1
| [C][NH1+1][C][C][C][Branch2][Ring1][O][C][C][=N][O][C][Branch1][P][C][=C][C][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][=N][Ring1][#C][C][C][Ring2][Ring1][=Branch1] | 2.1168 | 0.934043 | 4.320638 |
249,428 | COc1ccccc1OCC(=O)N1CCN(c2ccc(-c3noc(C(C)C)n3)c[nH+]2)CC1
| [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][C][=NH1+1][Ring1][=C][C][C][Ring2][Ring1][Ring2] | 2.4103 | 0.559067 | 3.056671 |
249,429 | CCc1ccc([C@H](C)CC(=O)N[C@@H]2CC=CCC2)cc1
| [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | 3.9675 | 0.778851 | 2.966872 |
249,430 | CCOc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)c3ccccc3S(C)(=O)=O)sc2c1
| [C][C][O][C][=C][C][=C][N][=C][Branch2][Ring1][S][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][S][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N] | 3.9243 | 0.513388 | 2.876072 |
249,431 | O=C(N[C@@H](CO)c1ccco1)c1c[nH]nc1-c1ccc(Cl)cc1
| [O][=C][Branch1][=C][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 2.7865 | 0.666075 | 3.130912 |
249,432 | CSCC[C@@H](C)N(C)C(=O)N[C@H](c1ccc(Cl)cc1)c1ncon1
| [C][S][C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][=C][O][N][=Ring1][Branch1] | 3.5954 | 0.787835 | 3.636092 |
249,433 | Cc1cccc2sc(NC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nc12
| [C][C][=C][C][=C][C][S][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][C][Ring2][Ring1][=Branch2][=Ring2][Ring1][Branch1] | 2.88292 | 0.661142 | 3.409346 |
249,434 | Cn1cc(N2CCC[C@@H](NC(=O)NCCNc3ncccc3C#N)C2)cn1
| [C][N][C][=C][Branch2][Ring1][S][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][#Branch2] | 1.06688 | 0.666727 | 3.087147 |
249,435 | C#CCOCC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)CC1
| [C][#C][C][O][C][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][=C][Ring1][S][C][C][Ring2][Ring1][Branch2] | 2.7517 | 0.52347 | 2.871599 |
249,436 | CCOC[C@@H]1CCC[NH+](Cc2nnc(-c3ccc(Cl)cc3Cl)o2)C1
| [C][C][O][C][C@@H1][C][C][C][NH1+1][Branch2][Ring1][#Branch1][C][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring1][=N][C][Ring2][Ring1][Ring2] | 2.8748 | 0.842038 | 4.217729 |
249,437 | Cc1occc1-c1nc(N2CCCCC2)ncc1-c1ccncc1
| [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | 4.09732 | 0.699823 | 2.437782 |
249,438 | O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccccc1
| [O][=C][Branch2][Ring1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1] | 4.6389 | 0.262155 | 2.013839 |
249,439 | C[C@@H]([NH2+][C@H]1CCCc2cccnc21)c1ccncc1
| [C][C@@H1][Branch1][S][NH2+1][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | 2.1786 | 0.914799 | 4.007543 |
249,440 | C[C@H](NC(=O)c1cc2c(s1)CCCC2)c1ccc(-n2cncn2)cc1
| [C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | 3.6986 | 0.757163 | 2.760053 |
249,441 | c1ccc2c(c1)CC(CC[NH2+][C@@H]1CC[NH+]3CCC[C@@H]3C1)C2
| [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][P][C][C][NH2+1][C@@H1][C][C][NH1+1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch2][C][Ring2][Ring1][C] | 0.5646 | 0.822833 | 5.388188 |
249,442 | Cc1cc(NC(=O)N2CC[C@H](C)[C@H](O)C2)nn1C
| [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2][=N][N][Ring1][S][C] | 0.96312 | 0.793222 | 3.288134 |
249,443 | C=C1c2ccccc2C(=O)N1CCC(=O)N[C@@H](C)c1nc2ccccc2[nH]1
| [C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | 3.2569 | 0.721079 | 2.758282 |
249,444 | Cc1ccc(N2C[C@H](C(=O)N(c3ccc(C)cc3)[C@@H]3C=CS(=O)(=O)C3)CC2=O)cc1
| [C][C][=C][C][=C][Branch2][Ring2][N][N][C][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@H1][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N] | 3.00024 | 0.74843 | 3.296251 |
249,445 | O=C(c1ccccc1SC[C@H]1CCCO1)N1CCN(Cc2nc3ccccc3s2)CC1
| [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S] | 4.5254 | 0.491017 | 2.803988 |
249,446 | CC[C@](C)([C@@H]([NH2+]C)C1CCCC1)[NH+]1CCCCC1
| [C][C][C@][Branch1][C][C][Branch1][=N][C@@H1][Branch1][Ring1][NH2+1][C][C][C][C][C][C][Ring1][Branch1][NH1+1][C][C][C][C][C][Ring1][=Branch1] | 0.9759 | 0.740179 | 5.353384 |
249,447 | CC[C@H](NC(=O)C(=O)Nc1ccc(C(N)=O)c(C)c1)c1c(C)nn(C)c1C
| [C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][=C][Ring1][#Branch2][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | 1.65026 | 0.698153 | 2.937766 |
249,448 | COc1cc(C[NH2+]C[C@@H](C)C[C@@H](C)O)cc(Br)c1O
| [C][O][C][=C][C][Branch1][=C][C][NH2+1][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][O][=C][C][Branch1][C][Br][=C][Ring1][S][O] | 1.6337 | 0.716664 | 4.196117 |
249,449 | COC(=O)c1cccc2nc(C=O)[nH]c12
| [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][N][=C][Branch1][Ring1][C][=O][NH1][C][Ring1][O][=Ring1][#Branch1] | 1.162 | 0.595555 | 2.558777 |
249,450 | CC1(C)CC[C@H](CNC(=O)Cn2ncc3ccccc3c2=O)c2ccccc21
| [C][C][Branch1][C][C][C][C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O] | 3.3679 | 0.745901 | 2.900726 |
249,451 | Cn1ccnc1C(=O)c1ccc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1
| [C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | 2.8743 | 0.799426 | 2.326627 |
249,452 | Cc1ccc(NC(=O)C(=O)N(C)Cc2ccccc2)c(C)c1
| [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | 2.90054 | 0.878086 | 1.840642 |
249,453 | Cc1cc(C(=O)Nc2ccc(OCC(N)=O)cc2)c(C)n1C1CC1
| [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1] | 2.55624 | 0.852917 | 2.024638 |
249,454 | O=C(CC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
| [O][=C][Branch2][Ring1][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][C] | 3.6499 | 0.370287 | 2.214249 |