種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N(C)C)c4ncc(Oc2cc(cc1oc(cc12)C)C(=O)Nc3ncc(nc3)C)cn4 |
SMILES_CANONICAL | CACTVS | 3.370 | CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc4cnc(C)cn4)cn1 |
SMILES | CACTVS | 3.370 | CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc4cnc(C)cn4)cn1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1cc2c(o1)cc(cc2Oc3cnc(nc3)C(=O)N(C)C)C(=O)Nc4cnc(cn4)C |
SMILES | OpenEye OEToolkits | 1.7.2 | Cc1cc2c(o1)cc(cc2Oc3cnc(nc3)C(=O)N(C)C)C(=O)Nc4cnc(cn4)C |
InChI | InChI | 1.03 | InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29) |
InChIKey | InChI | 1.03 | MASKQITXHVYVFL-UHFFFAOYSA-N |