種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C5C(c2c1ccccc1nc2C)=C(c4c3ccccc3n(c4C)CCCN(C)C)C(=O)N5 |
SMILES_CANONICAL | CACTVS | 3.341 | CN(C)CCCn1c(C)c(c2ccccc12)C3=C(C(=O)NC3=O)c4c(C)[nH]c5ccccc45 |
SMILES | CACTVS | 3.341 | CN(C)CCCn1c(C)c(c2ccccc12)C3=C(C(=O)NC3=O)c4c(C)[nH]c5ccccc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c2ccccc2[nH]1)C3=C(C(=O)NC3=O)c4c(n(c5c4cccc5)CCCN(C)C)C |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c2ccccc2[nH]1)C3=C(C(=O)NC3=O)c4c(n(c5c4cccc5)CCCN(C)C)C |
InChI | InChI | 1.03 | InChI=1S/C27H28N4O2/c1-16-22(18-10-5-7-12-20(18)28-16)24-25(27(33)29-26(24)32)23-17(2)31(15-9-14-30(3)4)21-13-8-6-11-19(21)23/h5-8,10-13,28H,9,14-15H2,1-4H3,(H,29,32,33) |
InChIKey | InChI | 1.03 | OHIVGFJSFMOMNC-UHFFFAOYSA-N |