Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n1c(c(c(nc1)N)c2ccc(cc2)Oc3ccccc3)NCC4CCN(C(=O)[C@H]=C)CC4 |
InChI | InChI | 1.03 | InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29) |
InChIKey | InChI | 1.03 | QUIWHXQETADMGN-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1c3ccc(Oc4ccccc4)cc3 |
SMILES | CACTVS | 3.385 | Nc1ncnc(NCC2CCN(CC2)C(=O)C=C)c1c3ccc(Oc4ccccc4)cc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=CC(=O)N1CCC(CC1)CNc2c(c(ncn2)N)c3ccc(cc3)Oc4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | C=CC(=O)N1CCC(CC1)CNc2c(c(ncn2)N)c3ccc(cc3)Oc4ccccc4 |