種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=S(=O)(c1sc3c(c1)C=C(N(c2cccc(OC)c2)S3(=O)=O)CN4CCOCC4)N |
SMILES_CANONICAL | CACTVS | 3.341 | COc1cccc(c1)N2C(=Cc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O)CN4CCOCC4 |
SMILES | CACTVS | 3.341 | COc1cccc(c1)N2C(=Cc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O)CN4CCOCC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cccc(c1)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4 |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1cccc(c1)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4 |
InChI | InChI | 1.03 | InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23) |
InChIKey | InChI | 1.03 | XSUAVPPTKHUTDX-UHFFFAOYSA-N |