種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1Nc5c(C(=C1)c2ccccc2)c(c3cnc(s3)c4cnccc4)nn5 |
InChI | InChI | 1.03 | InChI=1S/C20H13N5OS/c26-16-9-14(12-5-2-1-3-6-12)17-18(24-25-19(17)23-16)15-11-22-20(27-15)13-7-4-8-21-10-13/h1-11H,(H2,23,24,25,26) |
InChIKey | InChI | 1.03 | GPTXKTBHBIQZEL-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C(=C1)c5ccccc5 |
SMILES | CACTVS | 3.385 | O=C1Nc2n[nH]c(c3sc(nc3)c4cccnc4)c2C(=C1)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C2=CC(=O)Nc3c2c([nH]n3)c4cnc(s4)c5cccnc5 |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C2=CC(=O)Nc3c2c([nH]n3)c4cnc(s4)c5cccnc5 |