種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C1C=2N=C(CO)C(NC=2N=C(N1)N)(CCc3ccccc3)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@]1(CCc2ccccc2)NC3=C(N=C1CO)C(=O)NC(=N3)N |
SMILES | CACTVS | 3.341 | C[C]1(CCc2ccccc2)NC3=C(N=C1CO)C(=O)NC(=N3)N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@]1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc3 |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1(C(=NC2=C(N1)N=C(NC2=O)N)CO)CCc3ccccc3 |
InChI | InChI | 1.03 | InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | XMFJTCGUDFSWSW-INIZCTEOSA-N |