種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#Cc2ccc1N(C(C(COc1c2)N3C(c5c(CC3)c(n(Cc4ccccc4)n5)Cl)=O)=O)C |
InChI | InChI | 1.03 | InChI=1S/C24H20ClN5O3/c1-28-18-8-7-16(12-26)11-20(18)33-14-19(23(28)31)29-10-9-17-21(24(29)32)27-30(22(17)25)13-15-5-3-2-4-6-15/h2-8,11,19H,9-10,13-14H2,1H3/t19-/m0/s1 |
InChIKey | InChI | 1.03 | JWKONLKXWPCOJF-IBGZPJMESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)[C@H](COc2cc(ccc12)C#N)N3CCc4c(Cl)n(Cc5ccccc5)nc4C3=O |
SMILES | CACTVS | 3.385 | CN1C(=O)[CH](COc2cc(ccc12)C#N)N3CCc4c(Cl)n(Cc5ccccc5)nc4C3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1c2ccc(cc2OC[C@@H](C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C#N |
SMILES | OpenEye OEToolkits | 2.0.6 | CN1c2ccc(cc2OCC(C1=O)N3CCc4c(nn(c4Cl)Cc5ccccc5)C3=O)C#N |