種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C26H27N7O2/c1-16(2)35-26(34)33-22(20-13-29-31(4)15-20)10-19-12-28-25(11-23(19)33)30-21-8-6-18(7-9-21)24-14-27-17(3)32(24)5/h6-16H,1-5H3,(H,28,30) |
InChIKey | InChI | 1.03 | QKSPDHVBPRPUFS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)OC(=O)n1c2cc(Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5 |
SMILES | CACTVS | 3.385 | CC(C)OC(=O)n1c2cc(Nc3ccc(cc3)c4cnc(C)n4C)ncc2cc1c5cnn(C)c5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ncc(n1C)c2ccc(cc2)Nc3cc4c(cc(n4C(=O)OC(C)C)c5cnn(c5)C)cn3 |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ncc(n1C)c2ccc(cc2)Nc3cc4c(cc(n4C(=O)OC(C)C)c5cnn(c5)C)cn3 |