Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(N5CCN(c4nc(NCc2nc1ccccc1n2)cc(Oc3cc(OC)c(OC)cc3C)n4)CC5)C |
InChI | InChI | 1.03 | InChI=1S/C27H31N7O4/c1-17-13-22(36-3)23(37-4)14-21(17)38-26-15-24(28-16-25-29-19-7-5-6-8-20(19)30-25)31-27(32-26)34-11-9-33(10-12-34)18(2)35/h5-8,13-15H,9-12,16H2,1-4H3,(H,29,30)(H,28,31,32) |
InChIKey | InChI | 1.03 | QDJWEGQUTGIBNS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(C)c(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCN(CC5)C(C)=O)cc1OC |
SMILES | CACTVS | 3.385 | COc1cc(C)c(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCN(CC5)C(C)=O)cc1OC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(c(cc1Oc2cc(nc(n2)N3CCN(CC3)C(=O)C)NCc4[nH]c5ccccc5n4)OC)OC |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(c(cc1Oc2cc(nc(n2)N3CCN(CC3)C(=O)C)NCc4[nH]c5ccccc5n4)OC)OC |