種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NCCC3CCN(c2ncnc1c2sc(c1)C(=O)N)CC3)C(C)(C)C |
InChI | InChI | 1.03 | InChI=1S/C19H27N5O2S/c1-19(2,3)18(26)21-7-4-12-5-8-24(9-6-12)17-15-13(22-11-23-17)10-14(27-15)16(20)25/h10-12H,4-9H2,1-3H3,(H2,20,25)(H,21,26) |
InChIKey | InChI | 1.03 | NSPKBHVNVJWICU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O |
SMILES | CACTVS | 3.370 | CC(C)(C)C(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2 |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2 |