種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(NC(=O)C(N(C(=O)CC=N)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1 |
InChI | InChI | 1.06 | InChI=1S/C30H28N4O2/c1-22(23-9-4-2-5-10-23)33-30(36)29(26-13-8-20-32-21-26)34(28(35)18-19-31)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-17,19-22,29,31H,18H2,1H3,(H,33,36)/t22-,29+/m0/s1 |
InChIKey | InChI | 1.06 | WSBQTFUCGVUNEH-PZGXJGMVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)[C@H](N(C(=O)CC=N)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4 |
SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](N(C(=O)CC=N)c1ccc(cc1)c2ccccc2)c3cccnc3)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1ccccc1)NC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CC=N |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1ccccc1)NC(=O)C(c2cccnc2)N(c3ccc(cc3)c4ccccc4)C(=O)CC=N |