種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(c1cc(Br)ccc1NC(=O)CCC(=O)O)N2CC(CC(C)C2)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(O)=O |
SMILES | CACTVS | 3.341 | C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1C[C@@H](CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)O)Br)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1CC(CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)O)Br)C |
InChI | InChI | 1.03 | InChI=1S/C18H23BrN2O4/c1-11-7-12(2)10-21(9-11)18(25)14-8-13(19)3-4-15(14)20-16(22)5-6-17(23)24/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,20,22)(H,23,24)/t11-,12+ |
InChIKey | InChI | 1.03 | JSVSGWHGYIDZFX-TXEJJXNPSA-N |