Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc3ccc2OC(CC1(N=C(N(C1=O)C)N)c2c3)(C)C |
InChI | InChI | 1.03 | InChI=1S/C14H16BrN3O2/c1-13(2)7-14(11(19)18(3)12(16)17-14)9-6-8(15)4-5-10(9)20-13/h4-6H,7H2,1-3H3,(H2,16,17)/t14-/m1/s1 |
InChIKey | InChI | 1.03 | GCJNGEZDKLVQNN-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN1C(=N[C@@]2(CC(C)(C)Oc3ccc(Br)cc23)C1=O)N |
SMILES | CACTVS | 3.370 | CN1C(=N[C]2(CC(C)(C)Oc3ccc(Br)cc23)C1=O)N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1(C[C@@]2(c3cc(ccc3O1)Br)C(=O)N(C(=N2)N)C)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1(CC2(c3cc(ccc3O1)Br)C(=O)N(C(=N2)N)C)C |