種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1NC(=Nc2c1cnn2C3CCCC3)C(N5CC(c4ncccn4)C5)C |
InChI | InChI | 1.03 | InChI=1S/C19H23N7O/c1-12(25-10-13(11-25)17-20-7-4-8-21-17)16-23-18-15(19(27)24-16)9-22-26(18)14-5-2-3-6-14/h4,7-9,12-14H,2-3,5-6,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | HJXAXXUTIBEZHT-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](N1C[C@@H](C1)c2ncccn2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5 |
SMILES | CACTVS | 3.370 | C[CH](N1C[CH](C1)c2ncccn2)C3=Nc4n(ncc4C(=O)N3)C5CCCC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)c5ncccn5 |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C1=Nc2c(cnn2C3CCCC3)C(=O)N1)N4CC(C4)c5ncccn5 |