Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | COc1cc(cc(OC)c1Br)/C=N/NC(=O)C(OCC)c1ccc(cc1)n1cccn1 |
InChI | InChI | 1.03 | InChI=1S/C22H23BrN4O4/c1-4-31-21(16-6-8-17(9-7-16)27-11-5-10-25-27)22(28)26-24-14-15-12-18(29-2)20(23)19(13-15)30-3/h5-14,21H,4H2,1-3H3,(H,26,28)/b24-14+/t21-/m0/s1 |
InChIKey | InChI | 1.03 | BZLLDUWCQPWMTL-GQBLCDNYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCO[C@H](C(=O)N\N=C\c1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3 |
SMILES | CACTVS | 3.385 | CCO[CH](C(=O)NN=Cc1cc(OC)c(Br)c(OC)c1)c2ccc(cc2)n3cccn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCO[C@@H](c1ccc(cc1)n2cccn2)C(=O)N/N=C/c3cc(c(c(c3)OC)Br)OC |
SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(c1ccc(cc1)n2cccn2)C(=O)NN=Cc3cc(c(c(c3)OC)Br)OC |