種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | n5ccc(c1c(nnc1)c4ccc(OCc2nc3c(cc2)cccc3)cc4)cc5 |
SMILES_CANONICAL | CACTVS | 3.341 | C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4 |
SMILES | CACTVS | 3.341 | C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5 |
InChI | InChI | 1.03 | InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28) |
InChIKey | InChI | 1.03 | VRWJZGHUCOFGPZ-UHFFFAOYSA-N |