smiles
stringlengths 3
806
| canonical_smiles
stringlengths 3
806
|
|---|---|
COc1cccc(CNC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)c1 | COc1cccc(CNC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)c1 |
CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 | C(N(C(=O)CCc1ccc(c(c1)OCC)OCC)C(C(=O)NCCCC)C)c1ccc(cc1)Cl |
CC(C)n1cc(C(=O)N2CCC3(CC2)CC2(CO3)NC(=O)c3cc(Cl)ccc3N2)cn1 | CC(C)n1cc(C(=O)N2CCC3(OCC4(C3)Nc3ccc(cc3C(N4)=O)Cl)CC2)cn1 |
Nc1nc(N[O-])nc2c1ncn2C1OC(CO)C(O)C1O | c1n(c2nc(N[O-])nc(N)c2n1)C1OC(CO)C(C1O)O |
CC(C)CC(NC(=O)c1ccc(c2ccccc2C(=O)Nc2ccc(C(N)=[NH2+])cc2)c(C(=O)OS(C)(=O)=O)c1)C(=O)[O-] | CC(C)CC(NC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(C(N)=[NH2+])cc2)c(C(=O)OS(C)(=O)=O)c1)C(=O)[O-] |
COc1ccc(C2CCC[NH+]2CCC(=O)Nc2ccc(C(N)=O)cc2)c(OC)c1 | COc1ccc(C2CCC[NH+]2CCC(=O)Nc2ccc(C(N)=O)cc2)c(OC)c1 |
CCCC1C(=O)NC(C)(C)C(=O)N1CCOCCOC | CCCC1C(=O)NC(C)(C)C(=O)N1CCOCCOC |
Subsets and Splits