種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1ccc(cc1Cl)CN2C(C=7C(CC2)=C3N(C6(N(C3=O)CCN4C(C=CC4=O)=O)C5CC5CC6)C(=O)C=7O)=O |
InChI | InChI | 1.03 | InChI=1S/C28H24ClFN4O6/c29-18-11-14(1-2-19(18)30)13-31-8-6-16-22(25(31)38)24(37)27(40)34-23(16)26(39)33(28(34)7-5-15-12-17(15)28)10-9-32-20(35)3-4-21(32)36/h1-4,11,15,17,37H,5-10,12-13H2/t15-,17+,28+/m1/s1 |
InChIKey | InChI | 1.03 | PTJSQLXTSPVZSQ-AFRUXQHESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC1=C2C(=O)N(CCC2=C3N(C1=O)[C@]4(CC[C@@H]5C[C@H]45)N(CCN6C(=O)C=CC6=O)C3=O)Cc7ccc(F)c(Cl)c7 |
SMILES | CACTVS | 3.385 | OC1=C2C(=O)N(CCC2=C3N(C1=O)[C]4(CC[CH]5C[CH]45)N(CCN6C(=O)C=CC6=O)C3=O)Cc7ccc(F)c(Cl)c7 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1CN2CCC3=C4C(=O)N([C@]5(N4C(=O)C(=C3C2=O)O)CC[C@H]6[C@@H]5C6)CCN7C(=O)C=CC7=O)Cl)F |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1CN2CCC3=C4C(=O)N(C5(N4C(=O)C(=C3C2=O)O)CCC6C5C6)CCN7C(=O)C=CC7=O)Cl)F |