Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C4c1c(nnn1Cc3cc2cccnc2cc3)CCN4c5ccccc5 |
InChI | InChI | 1.03 | InChI=1S/C21H17N5O/c27-21-20-19(10-12-25(21)17-6-2-1-3-7-17)23-24-26(20)14-15-8-9-18-16(13-15)5-4-11-22-18/h1-9,11,13H,10,12,14H2 |
InChIKey | InChI | 1.03 | ZSFSLLGRLMODAE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | O=C1N(CCc2nnn(Cc3ccc4ncccc4c3)c12)c5ccccc5 |
SMILES | CACTVS | 3.370 | O=C1N(CCc2nnn(Cc3ccc4ncccc4c3)c12)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)N2CCc3c(n(nn3)Cc4ccc5c(c4)cccn5)C2=O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)N2CCc3c(n(nn3)Cc4ccc5c(c4)cccn5)C2=O |