Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c12ncnc(c1c(nn2C3CN(C(/C=C)=O)CCC3)c5c4ccccc4n(c5)C)N |
InChI | InChI | 1.03 | InChI=1S/C22H23N7O/c1-3-18(30)28-10-6-7-14(11-28)29-22-19(21(23)24-13-25-22)20(26-29)16-12-27(2)17-9-5-4-8-15(16)17/h3-5,8-9,12-14H,1,6-7,10-11H2,2H3,(H2,23,24,25)/t14-/m1/s1 |
InChIKey | InChI | 1.03 | KFYRXHYWURCCBT-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(c2ccccc12)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35 |
SMILES | CACTVS | 3.385 | Cn1cc(c2ccccc12)c3nn([CH]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cn1cc(c2c1cccc2)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C=C)N |
SMILES | OpenEye OEToolkits | 2.0.4 | Cn1cc(c2c1cccc2)c3c4c(ncnc4n(n3)C5CCCN(C5)C(=O)C=C)N |