種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1cccc(c1)Nc2nc3c(cnn3cc2)c4cccc(N)c4 |
SMILES_CANONICAL | CACTVS | 3.341 | Nc1cccc(c1)c2cnn3ccc(Nc4cccc(Cl)c4)nc23 |
SMILES | CACTVS | 3.341 | Nc1cccc(c1)c2cnn3ccc(Nc4cccc(Cl)c4)nc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)N)c2cnn3c2nc(cc3)Nc4cccc(c4)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)N)c2cnn3c2nc(cc3)Nc4cccc(c4)Cl |
InChI | InChI | 1.03 | InChI=1S/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23) |
InChIKey | InChI | 1.03 | JDNMRPIWJIDDAY-UHFFFAOYSA-N |