種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#CCCc1cc(cc(c1)C)P(OC)(=O)c3c2cc(Cl)ccc2nc3C(=O)N |
InChI | InChI | 1.03 | InChI=1S/C20H19ClN3O3P/c1-12-8-13(4-3-7-22)10-15(9-12)28(26,27-2)19-16-11-14(21)5-6-17(16)24-18(19)20(23)25/h5-6,8-11,24H,3-4H2,1-2H3,(H2,23,25)/t28-/m1/s1 |
InChIKey | InChI | 1.03 | KJQCBIWCQKNBKR-MUUNZHRXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CO[P@](=O)(c1cc(C)cc(CCC#N)c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O |
SMILES | CACTVS | 3.385 | CO[P](=O)(c1cc(C)cc(CCC#N)c1)c2c([nH]c3ccc(Cl)cc23)C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(cc(c1)[P@](=O)(c2c3cc(ccc3[nH]c2C(=O)N)Cl)OC)CCC#N |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(cc(c1)P(=O)(c2c3cc(ccc3[nH]c2C(=O)N)Cl)OC)CCC#N |