種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1cccc(CCCNC(C)c2cccc3ccccc32)c1 |
InChI | InChI | 1.03 | InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1 |
InChIKey | InChI | 1.03 | VDHAWDNDOKGFTD-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23 |
SMILES | CACTVS | 3.385 | C[CH](NCCCc1cccc(c1)C(F)(F)F)c2cccc3ccccc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1cccc2)NCCCc3cccc(c3)C(F)(F)F |