種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc2cc(c(N1NC=CN1)cc2)C(Oc4cc(c3sc(nc3C)C(O)(C)CO)cnc4N)C |
InChI | InChI | 1.03 | InChI=1S/C22H25FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,26-27,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1 |
InChIKey | InChI | 1.03 | MXETZPYUZKZIMB-MCMMXHMISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)[C@](C)(O)CO)c3cc(F)ccc3N4NC=CN4 |
SMILES | CACTVS | 3.385 | C[CH](Oc1cc(cnc1N)c2sc(nc2C)[C](C)(O)CO)c3cc(F)ccc3N4NC=CN4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(sc(n1)[C@@](C)(CO)O)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3N4NC=CN4)F |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(sc(n1)C(C)(CO)O)c2cc(c(nc2)N)OC(C)c3cc(ccc3N4NC=CN4)F |