Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c41c(CCC1N\C=N)ccc(c3c2ccnc2ncn3)c4 |
InChI | InChI | 1.03 | InChI=1S/C16H15N5/c17-8-19-14-4-3-10-1-2-11(7-13(10)14)15-12-5-6-18-16(12)21-9-20-15/h1-2,5-9,14H,3-4H2,(H2,17,19)(H,18,20,21)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | QXEVLNXNYUXLSG-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N=CN[C@H]1CCc2ccc(cc12)c3ncnc4[nH]ccc34 |
SMILES | CACTVS | 3.385 | N=CN[CH]1CCc2ccc(cc12)c3ncnc4[nH]ccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1c3c4cc[nH]c4ncn3)[C@H](CC2)NC=N |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(cc1c3c4cc[nH]c4ncn3)C(CC2)NC=N |