種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C2c1n(cnc1N(C(=O)N2CCN4C(=O)N(c3ncn(c3C4=O)C)C)C)C |
SMILES_CANONICAL | CACTVS | 3.341 | Cn1cnc2N(C)C(=O)N(CCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12 |
SMILES | CACTVS | 3.341 | Cn1cnc2N(C)C(=O)N(CCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1cnc2c1C(=O)N(C(=O)N2C)CCN3C(=O)c4c(ncn4C)N(C3=O)C |
SMILES | OpenEye OEToolkits | 1.5.0 | Cn1cnc2c1C(=O)N(C(=O)N2C)CCN3C(=O)c4c(ncn4C)N(C3=O)C |
InChI | InChI | 1.03 | InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3 |
InChIKey | InChI | 1.03 | DHOOHIKQTUGDOW-UHFFFAOYSA-N |