Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n1c2CCCCCc2c(c2ccccc2)c(c1OC1CCOC1)c1nnn[NH]1 |
InChI | InChI | 1.06 | InChI=1S/C21H23N5O2/c1-3-7-14(8-4-1)18-16-9-5-2-6-10-17(16)22-21(28-15-11-12-27-13-15)19(18)20-23-25-26-24-20/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,23,24,25,26)/t15-/m0/s1 |
InChIKey | InChI | 1.06 | OCERDTDUZRCXRI-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C1CCc2nc(O[C@H]3CCOC3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5 |
SMILES | CACTVS | 3.385 | C1CCc2nc(O[CH]3CCOC3)c(c4[nH]nnn4)c(c2CC1)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)O[C@H]5CCOC5)CCCCC3 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2c3c(nc(c2c4[nH]nnn4)OC5CCOC5)CCCCC3 |