種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C20H14N6O2/c1-12-4-3-7-26-18(12)24-17-15(20(26)28)8-14-16(23-17)22-11-25(19(14)27)10-13-5-2-6-21-9-13/h2-9,11H,10H2,1H3 |
InChIKey | InChI | 1.03 | BFJYZGRLIJMXES-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1=CC=CN2C(=O)c3cc4C(=O)N(Cc5cccnc5)C=Nc4nc3N=C12 |
SMILES | CACTVS | 3.385 | CC1=CC=CN2C(=O)c3cc4C(=O)N(Cc5cccnc5)C=Nc4nc3N=C12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CC=CN2C1=Nc3c(cc4c(n3)N=CN(C4=O)Cc5cccnc5)C2=O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC=CN2C1=Nc3c(cc4c(n3)N=CN(C4=O)Cc5cccnc5)C2=O |