種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C4N=C(N)Nc2c4cc3nc(NCCN1CCCCC1)nc3c2 |
InChI | InChI | 1.03 | InChI=1S/C16H21N7O/c17-15-19-11-9-13-12(8-10(11)14(24)22-15)20-16(21-13)18-4-7-23-5-2-1-3-6-23/h8-9H,1-7H2,(H2,18,20,21)(H3,17,19,22,24) |
InChIKey | InChI | 1.03 | BIGVTSCIEIRKFZ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2cc3nc(NCCN4CCCCC4)[nH]c3cc2N1 |
SMILES | CACTVS | 3.385 | NC1=NC(=O)c2cc3nc(NCCN4CCCCC4)[nH]c3cc2N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC(=NC2=O)N |
SMILES | OpenEye OEToolkits | 1.7.6 | c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC(=NC2=O)N |