Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C24H17ClN5OS.C5H.Fe/c1-13-14(2)32-24-21(13)22(16-8-10-17(25)11-9-16)27-19(23-29-28-15(3)30(23)24)12-20(31)26-18-6-4-5-7-18;1-2-4-5-3-1;/h8-11,19H,12H2,1-3H3,(H,26,31);1H;/t19-;;/m0../s1 |
InChIKey | InChI | 1.03 | NJZJPWNUSUAFBI-TXEPZDRESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | [Fe].Cc1sc2n3c(C)nnc3[C@H](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6 |
SMILES | CACTVS | 3.385 | [Fe].Cc1sc2n3c(C)nnc3[CH](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NC45C6=C7[Fe]6489123(C7=C85)C4=C9[C]1C2=C34)c1ccc(cc1)Cl)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NC45C6=C7[Fe]6489123(C7=C85)C4=C9[C]1C2=C34)c1ccc(cc1)Cl)C |