種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1 |
InChI | InChI | 1.03 | InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23) |
InChIKey | InChI | 1.03 | VGRLXWFIXGZRMS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(N1CCC2(CCOCC2)C1)c3cnc(NCc4cnccn4)nc3 |
SMILES | CACTVS | 3.385 | O=C(N1CCC2(CCOCC2)C1)c3cnc(NCc4cnccn4)nc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cnc(cn1)CNc2ncc(cn2)C(=O)N3CCC4(C3)CCOCC4 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cnc(cn1)CNc2ncc(cn2)C(=O)N3CCC4(C3)CCOCC4 |