種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C(=O)N1CC(C)NC(C)C1)N1CCC(CC1)N1c2ccccc2NC1=O |
InChI | InChI | 1.03 | InChI=1S/C21H31N5O2/c1-14-12-25(13-15(2)22-14)20(27)16(3)24-10-8-17(9-11-24)26-19-7-5-4-6-18(19)23-21(26)28/h4-7,14-17,22H,8-13H2,1-3H3,(H,23,28)/t14-,15-,16+/m1/s1 |
InChIKey | InChI | 1.03 | LWPPVRZWNRKLJH-OAGGEKHMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(C[C@@H](C)N1)C(=O)[C@H](C)N2CCC(CC2)N3C(=O)Nc4ccccc34 |
SMILES | CACTVS | 3.385 | C[CH]1CN(C[CH](C)N1)C(=O)[CH](C)N2CCC(CC2)N3C(=O)Nc4ccccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CN(C[C@H](N1)C)C(=O)[C@H](C)N2CCC(CC2)N3c4ccccc4NC3=O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CC(N1)C)C(=O)C(C)N2CCC(CC2)N3c4ccccc4NC3=O |