種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc4ccc(OC=2C(=O)N(c1nc(ncc1C=2)NC3CCOCC3)C)c(F)c4 |
SMILES_CANONICAL | CACTVS | 3.341 | CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F |
SMILES | CACTVS | 3.341 | CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN1c2c(cnc(n2)NC3CCOCC3)C=C(C1=O)Oc4ccc(cc4F)F |
SMILES | OpenEye OEToolkits | 1.5.0 | CN1c2c(cnc(n2)NC3CCOCC3)C=C(C1=O)Oc4ccc(cc4F)F |
InChI | InChI | 1.03 | InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24) |
InChIKey | InChI | 1.03 | KKKRKRMVJRHDMG-UHFFFAOYSA-N |