種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N/N=C/c1cc[n+](C)c2ccccc21)c1cccc(n1)C(=O)N/N=C/c1cc[n+](C)c2ccccc21 |
InChI | InChI | 1.06 | InChI=1S/C29H23N7O2/c1-35-16-14-20(22-8-3-5-12-26(22)35)18-30-33-28(37)24-10-7-11-25(32-24)29(38)34-31-19-21-15-17-36(2)27-13-6-4-9-23(21)27/h3-19H,1-2H3/p+2 |
InChIKey | InChI | 1.06 | CVURQMOLKNHXLB-UHFFFAOYSA-P |
SMILES_CANONICAL | CACTVS | 3.385 | C[n+]1ccc(\C=N\NC(=O)c2cccc(n2)C(=O)N/N=C/c3cc[n+](C)c4ccccc34)c5ccccc15 |
SMILES | CACTVS | 3.385 | C[n+]1ccc(C=NNC(=O)c2cccc(n2)C(=O)NN=Cc3cc[n+](C)c4ccccc34)c5ccccc15 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[n+]1c2c(c(cc1)/C=N/NC(=O)c3nc(ccc3)C(=O)N/N=C/c4c5c([n+](cc4)C)cccc5)cccc2 |
SMILES | OpenEye OEToolkits | 2.0.7 | C[n+]1ccc(c2c1cccc2)C=NNC(=O)c3cccc(n3)C(=O)NN=Cc4cc[n+](c5c4cccc5)C |