種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1cc(c(F)cc1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5 |
InChI | InChI | 1.03 | InChI=1S/C29H21F3N4O2/c30-19-6-8-24(31)23(15-19)17-5-7-22(25(32)13-17)28(37)36-27(29(38)35-20-9-11-33-12-10-20)14-18-16-34-26-4-2-1-3-21(18)26/h1-13,15-16,27,34H,14H2,(H,36,37)(H,33,35,38)/t27-/m1/s1 |
InChIKey | InChI | 1.03 | AHABCZVHHYTXPC-HHHXNRCGSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(F)c(c1)c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2 |
SMILES | CACTVS | 3.385 | Fc1ccc(F)c(c1)c2ccc(C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cc(ccc5F)F |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cc(ccc5F)F |