種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C26H41N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h15-16,18,20-21,29H,6-14,17H2,1-5H3/t21-/m0/s1 |
InChIKey | InChI | 1.06 | GRQNIAZNGVLLKQ-NRFANRHFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[C@H]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc12 |
SMILES | CACTVS | 3.385 | CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[CH]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(n2c(n1)c(cn2)C(C)C)NC3CCN(CC3)C(=O)O[C@H]4CCN(C4)C(=O)CCCN(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(n2c(n1)c(cn2)C(C)C)NC3CCN(CC3)C(=O)OC4CCN(C4)C(=O)CCCN(C)C |