Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Ic1ccc(c(F)c1)Nc2c(ccc3c2cnn3)C(=O)NOCCO |
InChI | InChI | 1.03 | InChI=1S/C16H14FIN4O3/c17-12-7-9(18)1-3-14(12)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24) |
InChIKey | InChI | 1.03 | YMRXJLXWVAGVBT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | OCCONC(=O)c1ccc2[nH]ncc2c1Nc3ccc(I)cc3F |
SMILES | CACTVS | 3.370 | OCCONC(=O)c1ccc2[nH]ncc2c1Nc3ccc(I)cc3F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1I)F)Nc2c(ccc3c2cn[nH]3)C(=O)NOCCO |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1I)F)Nc2c(ccc3c2cn[nH]3)C(=O)NOCCO |