種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | NCc1ccc(cc1)c4c(c3ccc(c2ccoc2)cc3)nc(cn4)OCC5CCNCC5 |
InChI | InChI | 1.03 | InChI=1S/C27H28N4O2/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-32-18-24)31-25(16-30-26)33-17-20-9-12-29-13-10-20/h1-8,11,14,16,18,20,29H,9-10,12-13,15,17,28H2 |
InChIKey | InChI | 1.03 | NRQBIXPRZQFYDO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5cocc5 |
SMILES | CACTVS | 3.385 | NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5cocc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CN)c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5ccoc5 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CN)c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5ccoc5 |