種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2c(c1c(ncnc1n2C(C)C)N)C(=O)c4cncc(NC(Cc3ccc(cc3)Cl)=O)c4 |
InChI | InChI | 1.03 | InChI=1S/C23H21ClN6O2/c1-13(2)30-11-18(20-22(25)27-12-28-23(20)30)21(32)15-8-17(10-26-9-15)29-19(31)7-14-3-5-16(24)6-4-14/h3-6,8-13H,7H2,1-2H3,(H,29,31)(H2,25,27,28) |
InChIKey | InChI | 1.03 | KVAUYQFSODRWMC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c4c(N)ncnc14 |
SMILES | CACTVS | 3.385 | CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c4c(N)ncnc14 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)n1cc(c2c1ncnc2N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)n1cc(c2c1ncnc2N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)Cl |