種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C33H24N4.3C4H13N3.3Pt/c1-7-31(8-2-25(1)28-13-19-34-20-14-28)37(32-9-3-26(4-10-32)29-15-21-35-22-16-29)33-11-5-27(6-12-33)30-17-23-36-24-18-30;3*5-1-3-7-4-2-6;;;/h1-24H;3*7H,1-6H2;;;/q;;;;3*+4 |
InChIKey | InChI | 1.03 | HWOQXVGDGHJZJY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NCCNCCN.NCCNCCN.NCCNCCN.[Pt][n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+]([Pt])cc4)c5ccc(cc5)c6cc[n+]([Pt])cc6 |
SMILES | CACTVS | 3.385 | NCCNCCN.NCCNCCN.NCCNCCN.[Pt][n+]1ccc(cc1)c2ccc(cc2)N(c3ccc(cc3)c4cc[n+]([Pt])cc4)c5ccc(cc5)c6cc[n+]([Pt])cc6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2cc[n+](cc2)[Pt]34[NH2+]CC[NH+]3CC[NH2+]4)N(c5ccc(cc5)c6cc[n+](cc6)[Pt]78[NH2+]CC[NH+]7CC[NH2+]8)c9ccc(cc9)c1cc[n+](cc1)[Pt]12[NH2+]CC[NH+]1CC[NH2+]2 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2cc[n+](cc2)[Pt]34[NH2+]CC[NH+]3CC[NH2+]4)N(c5ccc(cc5)c6cc[n+](cc6)[Pt]78[NH2+]CC[NH+]7CC[NH2+]8)c9ccc(cc9)c1cc[n+](cc1)[Pt]12[NH2+]CC[NH+]1CC[NH2+]2 |