種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)NN3c2ccccc2CC3C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)[S](N)(=O)=O |
SMILES | CACTVS | 3.341 | C[CH]1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)[S](N)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1Cc2ccccc2N1NC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1Cc2ccccc2N1NC(=O)c3ccc(c(c3)S(=O)(=O)N)Cl |
InChI | InChI | 1.03 | InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m0/s1 |
InChIKey | InChI | 1.03 | NDDAHWYSQHTHNT-JTQLQIEISA-N |