種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N1(CCC(F)CC1)CCSc2c(C(F)(F)F)ccc(c2)c6c3c(CCN(C3)C(=O)CC4CCN(CC4)CC5CCCCC5)n(CCCO)n6 |
InChI | InChI | 1.03 | InChI=1S/C37H53F4N5O2S/c38-30-11-17-43(18-12-30)20-22-49-34-24-29(7-8-32(34)37(39,40)41)36-31-26-45(19-13-33(31)46(42-36)14-4-21-47)35(48)23-27-9-15-44(16-10-27)25-28-5-2-1-3-6-28/h7-8,24,27-28,30,47H,1-6,9-23,25-26H2 |
InChIKey | InChI | 1.03 | HHMNMVKIYRQSRB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OCCCn1nc(c2ccc(c(SCCN3CCC(F)CC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6 |
SMILES | CACTVS | 3.385 | OCCCn1nc(c2ccc(c(SCCN3CCC(F)CC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)CC6CCCCC6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1c2c3c(n(n2)CCCO)CCN(C3)C(=O)CC4CCN(CC4)CC5CCCCC5)SCCN6CCC(CC6)F)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1c2c3c(n(n2)CCCO)CCN(C3)C(=O)CC4CCN(CC4)CC5CCCCC5)SCCN6CCC(CC6)F)C(F)(F)F |