種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N1(CCCCC1)CCSc5c(ccc(c2nn(CCC)c4c2CN(C(CC3CCN(C(CN(C)C)=O)CC3)=O)CC4)c5)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C34H49F3N6O2S/c1-4-13-43-29-12-18-42(31(44)21-25-10-16-41(17-11-25)32(45)24-39(2)3)23-27(29)33(38-43)26-8-9-28(34(35,36)37)30(22-26)46-20-19-40-14-6-5-7-15-40/h8-9,22,25H,4-7,10-21,23-24H2,1-3H3 |
InChIKey | InChI | 1.03 | NUSUQUBVOSMEDW-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)C(=O)CN(C)C |
SMILES | CACTVS | 3.385 | CCCn1nc(c2ccc(c(SCCN3CCCCC3)c2)C(F)(F)F)c4CN(CCc14)C(=O)CC5CCN(CC5)C(=O)CN(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCn1c2c(c(n1)c3ccc(c(c3)SCCN4CCCCC4)C(F)(F)F)CN(CC2)C(=O)CC5CCN(CC5)C(=O)CN(C)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CCCn1c2c(c(n1)c3ccc(c(c3)SCCN4CCCCC4)C(F)(F)F)CN(CC2)C(=O)CC5CCN(CC5)C(=O)CN(C)C |