Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C1(CC(=O)Nc2ccc(Br)cc21)CCCCCC |
InChI | InChI | 1.06 | InChI=1S/C16H20BrNO3/c1-2-3-4-5-8-16(15(20)21)10-14(19)18-13-7-6-11(17)9-12(13)16/h6-7,9H,2-5,8,10H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1 |
InChIKey | InChI | 1.06 | YITBTWRVCLUBSR-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCCC[C@@]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O |
SMILES | CACTVS | 3.385 | CCCCCC[C]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCC[C@@]1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCC1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O |