種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1SC(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C |
InChI | InChI | 1.03 | InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1 |
InChIKey | InChI | 1.03 | YWCFDTCBMVZYIG-ATWMFIQVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-] |
SMILES | CACTVS | 3.385 | CC(C=C)=C[C]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-] |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C/C(=C\[C@@]1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)/C=C |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(=CC1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)C=C |