種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3(cc(CCC1N(CCC1)C)cc(CCc2cc(cc(N)n2)C)c3)F |
InChI | InChI | 1.03 | InChI=1S/C21H28FN3/c1-15-10-19(24-21(23)11-15)7-5-16-12-17(14-18(22)13-16)6-8-20-4-3-9-25(20)2/h10-14,20H,3-9H2,1-2H3,(H2,23,24)/t20-/m1/s1 |
InChIKey | InChI | 1.03 | LLEZATCTDGWSJC-HXUWFJFHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC[C@@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2 |
SMILES | CACTVS | 3.385 | CN1CCC[CH]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@H]3CCCN3C |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CCCN3C |