種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 |
InChIKey | InChI | 1.03 | DWHXUGDWKAIASB-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COCCOc1cnc2C=CN([C@H](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1 |
SMILES | CACTVS | 3.385 | COCCOc1cnc2C=CN([CH](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@H](c1nnc2n1cc(cc2F)c3cnn(c3)C)N4C=Cc5c(cc(cn5)OCCOC)C4=O |
SMILES | OpenEye OEToolkits | 2.0.4 | CC(c1nnc2n1cc(cc2F)c3cnn(c3)C)N4C=Cc5c(cc(cn5)OCCOC)C4=O |