種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CN4c1ccccc1SC4=[C@H]c3c2c(cccc2)[n+](cc3)C |
InChI | InChI | 1.03 | InChI=1S/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1 |
InChIKey | InChI | 1.03 | XRXJDLHDDHBJOJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1\C(Sc2ccccc12)=C\c3cc[n+](C)c4ccccc34 |
SMILES | CACTVS | 3.385 | CN1C(Sc2ccccc12)=Cc3cc[n+](C)c4ccccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[n+]1ccc(c2c1cccc2)/C=C\3/N(c4ccccc4S3)C |
SMILES | OpenEye OEToolkits | 2.0.6 | C[n+]1ccc(c2c1cccc2)C=C3N(c4ccccc4S3)C |