Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Ic3ccc(OCCC(CCN2C(=O)N(c1ccncc1)CC2)C)cc3 |
InChI | InChI | 1.03 | InChI=1S/C20H24IN3O2/c1-16(9-15-26-19-4-2-17(21)3-5-19)8-12-23-13-14-24(20(23)25)18-6-10-22-11-7-18/h2-7,10-11,16H,8-9,12-15H2,1H3/t16-/m0/s1 |
InChIKey | InChI | 1.03 | SVYVYARVADIYRJ-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CCOc1ccc(I)cc1)CCN2CCN(C2=O)c3ccncc3 |
SMILES | CACTVS | 3.385 | C[CH](CCOc1ccc(I)cc1)CCN2CCN(C2=O)c3ccncc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](CCN1CCN(C1=O)c2ccncc2)CCOc3ccc(cc3)I |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(CCN1CCN(C1=O)c2ccncc2)CCOc3ccc(cc3)I |