種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC1CC2(CCCN2C1)COc1nc2c(F)c(c3ccc(F)c4sc(N)nc34)c(Cl)cc2c(n1)N1CC2CCC(N2)C1 |
InChI | InChI | 1.06 | InChI=1S/C29H29ClF3N7OS/c30-19-8-18-23(22(33)21(19)17-4-5-20(32)25-24(17)36-27(34)42-25)37-28(38-26(18)39-11-15-2-3-16(12-39)35-15)41-13-29-6-1-7-40(29)10-14(31)9-29/h4-5,8,14-16,35H,1-3,6-7,9-13H2,(H2,34,36)/t14-,15-,16+,29+/m1/s1 |
InChIKey | InChI | 1.06 | SDXLEIDIYQSYQN-VKUCFUFASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1sc2c(F)ccc(c2n1)c3c(Cl)cc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@@H]8CC[C@H](C7)N8 |
SMILES | CACTVS | 3.385 | Nc1sc2c(F)ccc(c2n1)c3c(Cl)cc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](C7)N8 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5C[C@H]6CC[C@@H](C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)Cl)nc(s2)N)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5CC6CCC(C5)N6)OCC78CCCN7CC(C8)F)Cl)nc(s2)N)F |