Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccccc4)N |
SMILES_CANONICAL | CACTVS | 3.341 | NC1=Nc2c(CCc3ccccc3)c4nc[nH]c4cc2C(=O)N1 |
SMILES | CACTVS | 3.341 | NC1=Nc2c(CCc3ccccc3)c4nc[nH]c4cc2C(=O)N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3 |
InChI | InChI | 1.03 | InChI=1S/C17H15N5O/c18-17-21-14-11(7-6-10-4-2-1-3-5-10)15-13(19-9-20-15)8-12(14)16(23)22-17/h1-5,8-9H,6-7H2,(H,19,20)(H3,18,21,22,23) |
InChIKey | InChI | 1.03 | PBZAIUVFRISTSZ-UHFFFAOYSA-N |