Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3ccc2OCCCc2c3)C |
InChI | InChI | 1.03 | InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)/t23-/m0/s1 |
InChIKey | InChI | 1.03 | ZFERZAMPQIXCPM-QHCPKHFHSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O |
SMILES | CACTVS | 3.370 | Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)[C@@H](C(=O)O)OC(C)(C)C |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)C(C(=O)O)OC(C)(C)C |