Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(OC)CC3N=C(c1ccc(Cl)cc1)c4c(c(sc4n2c(nnc23)C)C)C |
InChI | InChI | 1.03 | InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1 |
InChIKey | InChI | 1.03 | GGRCIHACOIMRKY-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14 |
SMILES | CACTVS | 3.370 | COC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)OC)c4ccc(cc4)Cl)C |