種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(cc(S(NC)(=O)=O)ccc1)Nc3cc(Nc2ccc(cc2)C(F)(F)F)ncn3 |
InChI | InChI | 1.03 | InChI=1S/C18H16F3N5O2S/c1-22-29(27,28)15-4-2-3-14(9-15)26-17-10-16(23-11-24-17)25-13-7-5-12(6-8-13)18(19,20)21/h2-11,22H,1H3,(H2,23,24,25,26) |
InChIKey | InChI | 1.03 | UNIMPGVNGHKXEY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN[S](=O)(=O)c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c1 |
SMILES | CACTVS | 3.385 | CN[S](=O)(=O)c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CNS(=O)(=O)c1cccc(c1)Nc2cc(ncn2)Nc3ccc(cc3)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.6 | CNS(=O)(=O)c1cccc(c1)Nc2cc(ncn2)Nc3ccc(cc3)C(F)(F)F |