種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(nc(ccc1)N2N(C(=O)c3c2nc(nc3)Nc4cc(F)c(cc4)N5CCN(C)CC5)C\C=C)C(O)(C)C |
InChI | InChI | 1.03 | InChI=1S/C27H31FN8O2/c1-5-11-35-25(37)19-17-29-26(32-24(19)36(35)23-8-6-7-22(31-23)27(2,3)38)30-18-9-10-21(20(28)16-18)34-14-12-33(4)13-15-34/h5-10,16-17,38H,1,11-15H2,2-4H3,(H,29,30,32) |
InChIKey | InChI | 1.03 | LAMATIDTONUKGC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2F |
SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccc(Nc3ncc4C(=O)N(CC=C)N(c5cccc(n5)C(C)(C)O)c4n3)cc2F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)F)N5CCN(CC5)C)C(=O)N2CC=C)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(c1cccc(n1)N2c3c(cnc(n3)Nc4ccc(c(c4)F)N5CCN(CC5)C)C(=O)N2CC=C)O |