種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCN(CC)c1nc2CCCCCc2c(c1c1nnn[NH]1)c1ccncc1 |
InChI | InChI | 1.06 | InChI=1S/C20H25N7/c1-3-27(4-2)20-18(19-23-25-26-24-19)17(14-10-12-21-13-11-14)15-8-6-5-7-9-16(15)22-20/h10-13H,3-9H2,1-2H3,(H,23,24,25,26) |
InChIKey | InChI | 1.06 | GYLAVAYJAASQOR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)c1nc2CCCCCc2c(c3ccncc3)c1c4[nH]nnn4 |
SMILES | CACTVS | 3.385 | CCN(CC)c1nc2CCCCCc2c(c3ccncc3)c1c4[nH]nnn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)c1c(c(c2c(n1)CCCCC2)c3ccncc3)c4[nH]nnn4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)c1c(c(c2c(n1)CCCCC2)c3ccncc3)c4[nH]nnn4 |