種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C2c1cc(ccc1C(=O)NN2)[n+]5nc(nn5c3nc4ccccc4s3)\C=C\c6ccccc6 |
SMILES_CANONICAL | CACTVS | 3.341 | O=C1NNC(=O)c2cc(ccc12)[n+]3nc(\C=C\c4ccccc4)nn3c5sc6ccccc6n5 |
SMILES | CACTVS | 3.341 | O=C1NNC(=O)c2cc(ccc12)[n+]3nc(C=Cc4ccccc4)nn3c5sc6ccccc6n5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)\C=C\c2nn([n+](n2)c3ccc4c(c3)C(=O)NNC4=O)c5nc6ccccc6s5 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C=Cc2nn([n+](n2)c3ccc4c(c3)C(=O)NNC4=O)c5nc6ccccc6s5 |
InChI | InChI | 1.03 | InChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/b13-10+ |
InChIKey | InChI | 1.03 | BEIGFKLRGRRJJA-JLHYYAGUSA-O |