種別 | プログラム | バージョン | 表記 |
SMILES_CANONICAL | CACTVS | 3.352 | CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c3c2)c4ccccc4OC |
SMILES | CACTVS | 3.352 | CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c3c2)c4ccccc4OC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)F |
SMILES | OpenEye OEToolkits | 1.6.1 | CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)F |
InChI | InChI | 1.03 | InChI=1S/C23H28FN3O/c1-25-11-14-27-12-9-16(10-13-27)17-7-8-20-19(15-17)22(24)23(26-20)18-5-3-4-6-21(18)28-2/h3-8,15-16,25-26H,9-14H2,1-2H3 |
InChIKey | InChI | 1.03 | SPSRJAZORUFUOI-UHFFFAOYSA-N |