Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1NC(=Nc2c1cnn2C3CCCC3)C(N5CC(Oc4ccccc4)C5)C |
InChI | InChI | 1.03 | InChI=1S/C21H25N5O2/c1-14(25-12-17(13-25)28-16-9-3-2-4-10-16)19-23-20-18(21(27)24-19)11-22-26(20)15-7-5-6-8-15/h2-4,9-11,14-15,17H,5-8,12-13H2,1H3,(H,23,24,27)/t14-/m1/s1 |
InChIKey | InChI | 1.03 | KKFKLLKJGDFZBA-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](N1C[C@H](C1)Oc2ccccc2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5 |
SMILES | CACTVS | 3.370 | C[CH](N1C[CH](C1)Oc2ccccc2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)Oc5ccccc5 |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)Oc5ccccc5 |