種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C23H18ClN7O/c24-15-5-1-2-7-18(15)31-19(16-8-10-25-14-27-16)29-30-21(31)22-11-23(12-22,13-22)28-20(32)17-6-3-4-9-26-17/h1-10,14H,11-13H2,(H,28,32)/t22-,23+ |
InChIKey | InChI | 1.03 | LCMJPWPEPRTLGD-ZRZAMGCNSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccccc1n2c(nnc2C34CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6 |
SMILES | CACTVS | 3.385 | Clc1ccccc1n2c(nnc2C34CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)n2c(nnc2C34CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)n2c(nnc2C34CC(C3)(C4)NC(=O)c5ccccn5)c6ccncn6)Cl |