種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FCCOc1c(OC)ccc(c1)c2nc(c(s2)CCC)C(Sc3nc(N)cc(n3)N)C |
InChI | InChI | 1.03 | InChI=1S/C21H26FN5O2S2/c1-4-5-16-19(12(2)30-21-25-17(23)11-18(24)26-21)27-20(31-16)13-6-7-14(28-3)15(10-13)29-9-8-22/h6-7,10-12H,4-5,8-9H2,1-3H3,(H4,23,24,25,26)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | MGRJEGAUWXSZGM-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCc1sc(nc1[C@@H](C)Sc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3 |
SMILES | CACTVS | 3.385 | CCCc1sc(nc1[CH](C)Sc2nc(N)cc(N)n2)c3ccc(OC)c(OCCF)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)[C@@H](C)Sc3nc(cc(n3)N)N |
SMILES | OpenEye OEToolkits | 1.7.6 | CCCc1c(nc(s1)c2ccc(c(c2)OCCF)OC)C(C)Sc3nc(cc(n3)N)N |