Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | COc1ccsc1CNCCC1(CC2(CCCC2)OCC1)c1ccccn1 |
InChI | InChI | 1.06 | InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1 |
InChIKey | InChI | 1.06 | DMNOVGJWPASQDL-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccsc1CNCC[C@]2(CCOC3(CCCC3)C2)c4ccccn4 |
SMILES | CACTVS | 3.385 | COc1ccsc1CNCC[C]2(CCOC3(CCCC3)C2)c4ccccn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccsc1CNCC[C@]2(CCOC3(C2)CCCC3)c4ccccn4 |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccsc1CNCCC2(CCOC3(C2)CCCC3)c4ccccn4 |