種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc4cc3c2c(nc(Oc1cnc(nc1)C)nc2nc3c(NC)c4)N6CC5CCNC5C6 |
InChI | InChI | 1.03 | InChI=1S/C22H23FN8O/c1-11-26-7-14(8-27-11)32-22-29-20-18(15-5-13(23)6-16(24-2)19(15)28-20)21(30-22)31-9-12-3-4-25-17(12)10-31/h5-8,12,17,24-25H,3-4,9-10H2,1-2H3,(H,28,29,30)/t12-,17+/m1/s1 |
InChIKey | InChI | 1.03 | ACMIJDVJWLMBCX-PXAZEXFGSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[C@H]6CCN[C@H]6C5)c23 |
SMILES | CACTVS | 3.370 | CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[CH]6CCN[CH]6C5)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5C[C@H]6CCN[C@H]6C5 |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC6CCNC6C5 |