Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C28H28N4O3S/c1-16-23(17(2)35-31-16)13-29-19-9-10-22-25(12-19)36-27-26(22)28(33)32(15-30-27)14-18-8-11-24(34-3)21-7-5-4-6-20(18)21/h4-8,11,15,19,29H,9-10,12-14H2,1-3H3/t19-/m1/s1 |
InChIKey | InChI | 1.03 | HBGRZTNWJBBJHU-LJQANCHMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CN2C=Nc3sc4C[C@@H](CCc4c3C2=O)NCc5c(C)onc5C)c6ccccc16 |
SMILES | CACTVS | 3.385 | COc1ccc(CN2C=Nc3sc4C[CH](CCc4c3C2=O)NCc5c(C)onc5C)c6ccccc16 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(on1)C)CN[C@@H]2CCc3c(sc4c3C(=O)N(C=N4)Cc5ccc(c6c5cccc6)OC)C2 |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(on1)C)CNC2CCc3c(sc4c3C(=O)N(C=N4)Cc5ccc(c6c5cccc6)OC)C2 |