Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(c4cc(F)c5C(=O)N(c3c(c(C=2C=C(NC(=O)C1C(C1)F)C(=O)N(C=2)C)ccn3)CO)N=Cc5c4)(C)C |
InChI | InChI | 1.03 | InChI=1S/C28H27F2N5O4/c1-28(2,3)16-7-14-11-32-35(27(39)23(14)21(30)9-16)24-19(13-36)17(5-6-31-24)15-8-22(26(38)34(4)12-15)33-25(37)18-10-20(18)29/h5-9,11-12,18,20,36H,10,13H2,1-4H3,(H,33,37)/t18-,20+/m1/s1 |
InChIKey | InChI | 1.03 | SEGFWFQHVPYNMS-QUCCMNQESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C=C(C=C(NC(=O)[C@@H]2C[C@@H]2F)C1=O)c3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO |
SMILES | CACTVS | 3.385 | CN1C=C(C=C(NC(=O)[CH]2C[CH]2F)C1=O)c3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=CN(C(=O)C(=C4)NC(=O)[C@@H]5C[C@@H]5F)C)CO |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=CN(C(=O)C(=C4)NC(=O)C5CC5F)C)CO |