種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc1ccc(cc1Cl)C(NC(=O)c4cc(c3nncc3c2cc(Cl)ccc2)cn4)CO |
SMILES_CANONICAL | CACTVS | 3.341 | OC[C@@H](NC(=O)c1[nH]cc(c1)c2n[nH]cc2c3cccc(Cl)c3)c4ccc(F)c(Cl)c4 |
SMILES | CACTVS | 3.341 | OC[CH](NC(=O)c1[nH]cc(c1)c2n[nH]cc2c3cccc(Cl)c3)c4ccc(F)c(Cl)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)Cl)c2c[nH]nc2c3cc([nH]c3)C(=O)N[C@H](CO)c4ccc(c(c4)Cl)F |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)Cl)c2c[nH]nc2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)Cl)F |
InChI | InChI | 1.03 | InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1 |
InChIKey | InChI | 1.03 | YMUYGRBBEDYUOP-HXUWFJFHSA-N |