種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(c1cc2c(cc1)n(cc2c4cc3cccnc3n4)C)NC(C)(C)CO |
SMILES_CANONICAL | CACTVS | 3.341 | Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO |
SMILES | CACTVS | 3.341 | Cn1cc(c2[nH]c3ncccc3c2)c4cc(ccc14)C(=O)NC(C)(C)CO |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3 |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(CO)NC(=O)c1ccc2c(c1)c(cn2C)c3cc4cccnc4[nH]3 |
InChI | InChI | 1.03 | InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27) |
InChIKey | InChI | 1.03 | XZRYCTLOGNCQDG-UHFFFAOYSA-N |