種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Brc2ccc1N=C(N(C(c1c2)c3ccccc3)CC(=O)OC)C |
SMILES_CANONICAL | CACTVS | 3.352 | COC(=O)CN1[C@@H](c2ccccc2)c3cc(Br)ccc3N=C1C |
SMILES | CACTVS | 3.352 | COC(=O)CN1[CH](c2ccccc2)c3cc(Br)ccc3N=C1C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC1=Nc2ccc(cc2[C@@H](N1CC(=O)OC)c3ccccc3)Br |
SMILES | OpenEye OEToolkits | 1.6.1 | CC1=Nc2ccc(cc2C(N1CC(=O)OC)c3ccccc3)Br |
InChI | InChI | 1.03 | InChI=1S/C18H17BrN2O2/c1-12-20-16-9-8-14(19)10-15(16)18(13-6-4-3-5-7-13)21(12)11-17(22)23-2/h3-10,18H,11H2,1-2H3/t18-/m0/s1 |
InChIKey | InChI | 1.03 | ZWSKQYINLNUCMK-SFHVURJKSA-N |