種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | COc1c(ccc(c1)CCNC(C=3N=C(c2ccccc2C(F)(F)F)NC(C=3O)=O)=O)O |
InChI | InChI | 1.03 | InChI=1S/C21H18F3N3O5/c1-32-15-10-11(6-7-14(15)28)8-9-25-19(30)16-17(29)20(31)27-18(26-16)12-4-2-3-5-13(12)21(22,23)24/h2-7,10,28-29H,8-9H2,1H3,(H,25,30)(H,26,27,31) |
InChIKey | InChI | 1.03 | ZKWBUWGFQUVQAP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C(F)(F)F)ccc1O |
SMILES | CACTVS | 3.385 | COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C(F)(F)F)ccc1O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)c3ccccc3C(F)(F)F)O |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)c3ccccc3C(F)(F)F)O |