Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(N)c1ncn(c1)C(C(O)C)CCc2cccc3nc(oc23)c4ccc(Cl)cc4 |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](O)[C@H](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O |
SMILES | CACTVS | 3.341 | C[CH](O)[CH](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O |
InChI | InChI | 1.03 | InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1 |
InChIKey | InChI | 1.03 | SMFRBBHLVBWHGB-DJJJIMSYSA-N |