種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3(cnc2ncc(c1nc(N)nc(c1)CC)c2c3)c4cnnc4 |
InChI | InChI | 1.03 | InChI=1S/C16H15N7/c1-2-11-4-14(23-16(17)22-11)13-8-19-15-12(13)3-9(5-18-15)10-6-20-21-7-10/h3-8H,2H2,1H3,(H,18,19)(H,20,21)(H2,17,22,23) |
InChIKey | InChI | 1.03 | IVPOFDCEHKLJIL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1cc(nc(N)n1)c2c[nH]c3ncc(cc23)c4c[nH]nc4 |
SMILES | CACTVS | 3.385 | CCc1cc(nc(N)n1)c2c[nH]c3ncc(cc23)c4c[nH]nc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCc1cc(nc(n1)N)c2c[nH]c3c2cc(cn3)c4c[nH]nc4 |
SMILES | OpenEye OEToolkits | 2.0.4 | CCc1cc(nc(n1)N)c2c[nH]c3c2cc(cn3)c4c[nH]nc4 |