種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(\C=C)Nc2ccc1c(nc(nc1c2)c3ccccc3)Nc4nncc4 |
SMILES_CANONICAL | CACTVS | 3.341 | C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)c4ccccc4 |
SMILES | CACTVS | 3.341 | C=CC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(nc2c1)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C=CC(=O)Nc1ccc2c(c1)nc(nc2Nc3cc[nH]n3)c4ccccc4 |
SMILES | OpenEye OEToolkits | 1.5.0 | C=CC(=O)Nc1ccc2c(c1)nc(nc2Nc3cc[nH]n3)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C20H16N6O/c1-2-18(27)22-14-8-9-15-16(12-14)23-19(13-6-4-3-5-7-13)25-20(15)24-17-10-11-21-26-17/h2-12H,1H2,(H,22,27)(H2,21,23,24,25,26) |
InChIKey | InChI | 1.03 | DBXZXNJCPSGVAC-UHFFFAOYSA-N |