Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2N=CN(C)C(=O)c2c1)C(C)C |
InChI | InChI | 1.06 | InChI=1S/C22H25N7O2/c1-5-23-21(30)17-9-15-19(27-17)24-10-25-20(15)28-18(12(2)3)13-6-7-16-14(8-13)22(31)29(4)11-26-16/h6-12,18H,5H2,1-4H3,(H,23,30)(H2,24,25,27,28)/t18-/m0/s1 |
InChIKey | InChI | 1.06 | QSOWSMQWVSSXPN-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4N=CN(C)C(=O)c4c3)c2c1 |
SMILES | CACTVS | 3.385 | CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4N=CN(C)C(=O)c4c3)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)C(=O)N(C=N4)C)C(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)C(=O)N(C=N4)C)C(C)C |