Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=Nc2c(ncnc2N)OC1(C)C |
InChI | InChI | 1.06 | InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14- |
InChIKey | InChI | 1.06 | FUIYMYNYUHVDPT-HDJSIYSDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[C@H]4CC[C@@H](CC4)CC(O)=O |
SMILES | CACTVS | 3.385 | CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[CH]4CC[CH](CC4)CC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(C(=Nc2c(ncnc2O1)N)c3ccc(cc3)C4CCC(CC4)CC(=O)O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(=Nc2c(ncnc2O1)N)c3ccc(cc3)C4CCC(CC4)CC(=O)O)C |