種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2c1c(c(cn1)C(NC)=O)cc(c2)N5CCCc4c5cc(C(F)F)c(c3cnn(c3)C)c4 |
InChI | InChI | 1.03 | InChI=1S/C24H23F2N5O/c1-27-24(32)20-12-28-21-6-5-16(9-18(20)21)31-7-3-4-14-8-17(15-11-29-30(2)13-15)19(23(25)26)10-22(14)31/h5-6,8-13,23,28H,3-4,7H2,1-2H3,(H,27,32) |
InChIKey | InChI | 1.03 | PQVUDEGEQFDCRY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1c[nH]c2ccc(cc12)N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F |
SMILES | CACTVS | 3.385 | CNC(=O)c1c[nH]c2ccc(cc12)N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CNC(=O)c1c[nH]c2c1cc(cc2)N3CCCc4c3cc(c(c4)c5cnn(c5)C)C(F)F |
SMILES | OpenEye OEToolkits | 2.0.6 | CNC(=O)c1c[nH]c2c1cc(cc2)N3CCCc4c3cc(c(c4)c5cnn(c5)C)C(F)F |