Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1c5cccc(c5N=C(N1)c2ccc(cc2)c3c(cc(nc3)N4CC(N(C)CC4)C)C)CO |
InChI | InChI | 1.03 | InChI=1S/C27H29N5O2/c1-17-13-24(32-12-11-31(3)18(2)15-32)28-14-23(17)19-7-9-20(10-8-19)26-29-25-21(16-33)5-4-6-22(25)27(34)30-26/h4-10,13-14,18,33H,11-12,15-16H2,1-3H3,(H,29,30,34)/t18-/m0/s1 |
InChIKey | InChI | 1.03 | CFSYLGXBPQXCCL-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4 |
SMILES | CACTVS | 3.385 | C[CH]1CN(CCN1C)c2cc(C)c(cn2)c3ccc(cc3)C4=Nc5c(CO)cccc5C(=O)N4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN([C@H](C5)C)C |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(ncc1c2ccc(cc2)C3=Nc4c(cccc4C(=O)N3)CO)N5CCN(C(C5)C)C |