種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2 |
InChIKey | InChI | 1.03 | PMQGNBOUOYQTPQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C1C(=CN(CC2CC2)N=C1c3ccnn3c4ccccc4)OCCN5CCn6c7ccccc7nc56 |
SMILES | CACTVS | 3.385 | O=C1C(=CN(CC2CC2)N=C1c3ccnn3c4ccccc4)OCCN5CCn6c7ccccc7nc56 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)n2c(ccn2)C3=NN(C=C(C3=O)OCCN4CCn5c4nc6c5cccc6)CC7CC7 |
SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)n2c(ccn2)C3=NN(C=C(C3=O)OCCN4CCn5c4nc6c5cccc6)CC7CC7 |