種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1C(CCNC1)Cn2nc(c3c2ncnc3N)Oc4cccc(c4)Cl |
InChI | InChI | 1.03 | InChI=1S/C17H19ClN6O/c18-12-2-1-3-13(8-12)25-17-14-15(19)21-10-22-16(14)24(23-17)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H2,19,21,22) |
InChIKey | InChI | 1.03 | HYRFAZNYCCTVKT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(CC3CCNCC3)nc(Oc4cccc(Cl)c4)c12 |
SMILES | CACTVS | 3.385 | Nc1ncnc2n(CC3CCNCC3)nc(Oc4cccc(Cl)c4)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Cl)Oc2c3c(ncnc3n(n2)CC4CCNCC4)N |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Cl)Oc2c3c(ncnc3n(n2)CC4CCNCC4)N |