種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CNc1nc2CCCc2c(n1)N1CC(=O)Nc2cc(ccc21)OC |
InChI | InChI | 1.03 | InChI=1S/C17H19N5O2/c1-18-17-20-12-5-3-4-11(12)16(21-17)22-9-15(23)19-13-8-10(24-2)6-7-14(13)22/h6-8H,3-5,9H2,1-2H3,(H,19,23)(H,18,20,21) |
InChIKey | InChI | 1.03 | BRTSQLXTBUCXNF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)ccc34 |
SMILES | CACTVS | 3.385 | CNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)ccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2 |
SMILES | OpenEye OEToolkits | 2.0.7 | CNc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2 |