Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C2C(N)=CN=C(c1ccccc1)N2CC(=O)NC(C(O)c3nnc(o3)C(C)(C)C)C(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)N)[C@H](O)c3oc(nn3)C(C)(C)C |
SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)N)[CH](O)c3oc(nn3)C(C)(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H]([C@@H](c1nnc(o1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)c3ccccc3 |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(c1nnc(o1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)c3ccccc3 |
InChI | InChI | 1.03 | InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m0/s1 |
InChIKey | InChI | 1.03 | HMPQTEPEMQZWQH-ROUUACIJSA-N |