種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n1nc5c(cc1c3c4ccccn4nc3c2ccccc2)c(nn5C\C=C)N |
SMILES_CANONICAL | CACTVS | 3.341 | Nc1nn(CC=C)c2nnc(cc12)c3c4ccccn4nc3c5ccccc5 |
SMILES | CACTVS | 3.341 | Nc1nn(CC=C)c2nnc(cc12)c3c4ccccn4nc3c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N |
SMILES | OpenEye OEToolkits | 1.5.0 | C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N |
InChI | InChI | 1.03 | InChI=1S/C21H17N7/c1-2-11-28-21-15(20(22)26-28)13-16(23-24-21)18-17-10-6-7-12-27(17)25-19(18)14-8-4-3-5-9-14/h2-10,12-13H,1,11H2,(H2,22,26) |
InChIKey | InChI | 1.03 | WHPQRPGHYADIAQ-UHFFFAOYSA-N |