Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Fc1ccc(cc1)C(c2nnnn2)NC3=NC(=O)C(\S3)=C\c4oc(cc4)CC |
SMILES_CANONICAL | CACTVS | 3.341 | CCc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](c3[nH]nnn3)c4ccc(F)cc4 |
SMILES | CACTVS | 3.341 | CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](c3[nH]nnn3)c4ccc(F)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3ccc(cc3)F)c4[nH]nnn4 |
SMILES | OpenEye OEToolkits | 1.5.0 | CCc1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)c4[nH]nnn4 |
InChI | InChI | 1.03 | InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1 |
InChIKey | InChI | 1.03 | BKZOQCGDCHOGOQ-MZLJFPOFSA-N |