種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)C3N(C2=NC(N1C(COCC1)C)=CC(=O)N2CC3)CC(=O)C(C)C |
InChI | InChI | 1.03 | InChI=1S/C18H25F3N4O3/c1-11(2)13(26)9-25-14(18(19,20)21)4-5-24-16(27)8-15(22-17(24)25)23-6-7-28-10-12(23)3/h8,11-12,14H,4-7,9-10H2,1-3H3/t12-,14+/m1/s1 |
InChIKey | InChI | 1.03 | ITCIAOUZMPREOO-OCCSQVGLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C(=O)CN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOC[C@H]3C)C(F)(F)F |
SMILES | CACTVS | 3.385 | CC(C)C(=O)CN1[CH](CCN2C(=O)C=C(N=C12)N3CCOC[CH]3C)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1COCCN1C2=CC(=O)N3CC[C@H](N(C3=N2)CC(=O)C(C)C)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1COCCN1C2=CC(=O)N3CCC(N(C3=N2)CC(=O)C(C)C)C(F)(F)F |