種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1nc3sc(nn3c1Cc2ccc(OC)cc2)c5cc4ccccc4n5 |
InChI | InChI | 1.03 | InChI=1S/C19H15N5OS/c1-25-14-8-6-12(7-9-14)10-17-21-22-19-24(17)23-18(26-19)16-11-13-4-2-3-5-15(13)20-16/h2-9,11,20H,10H2,1H3 |
InChIKey | InChI | 1.03 | ZXLRTUDCUYHDLP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(Cc2nnc3sc(nn23)c4[nH]c5ccccc5c4)cc1 |
SMILES | CACTVS | 3.385 | COc1ccc(Cc2nnc3sc(nn23)c4[nH]c5ccccc5c4)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1)Cc2nnc3n2nc(s3)c4cc5ccccc5[nH]4 |
SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1)Cc2nnc3n2nc(s3)c4cc5ccccc5[nH]4 |