Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1nn(cc1NC(=O)c2c3nc(ccn3nc2)NC4CCCCC4N)C |
InChI | InChI | 1.03 | InChI=1S/C18H21F3N8O/c1-28-9-13(15(27-28)18(19,20)21)25-17(30)10-8-23-29-7-6-14(26-16(10)29)24-12-5-3-2-4-11(12)22/h6-9,11-12H,2-5,22H2,1H3,(H,24,26)(H,25,30)/t11-,12+/m0/s1 |
InChIKey | InChI | 1.03 | LAXFSYWLDNVHAQ-NWDGAFQWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)(F)F |
SMILES | CACTVS | 3.385 | Cn1cc(NC(=O)c2cnn3ccc(N[CH]4CCCC[CH]4N)nc23)c(n1)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cn1cc(c(n1)C(F)(F)F)NC(=O)c2cnn3c2nc(cc3)N[C@@H]4CCCC[C@@H]4N |
SMILES | OpenEye OEToolkits | 1.9.2 | Cn1cc(c(n1)C(F)(F)F)NC(=O)c2cnn3c2nc(cc3)NC4CCCCC4N |