種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1NN=C(O1)c1c(nc2ccc(Cl)cc2c1c1ccccc1)N1CCCCC1 |
InChI | InChI | 1.06 | InChI=1S/C22H19ClN4O2/c23-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(21-25-26-22(28)29-21)20(24-17)27-11-5-2-6-12-27/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,26,28) |
InChIKey | InChI | 1.06 | KKPOBHHCNGNCLR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc2nc(N3CCCCC3)c(C4=NNC(=O)O4)c(c5ccccc5)c2c1 |
SMILES | CACTVS | 3.385 | Clc1ccc2nc(N3CCCCC3)c(C4=NNC(=O)O4)c(c5ccccc5)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2c3cc(ccc3nc(c2C4=NNC(=O)O4)N5CCCCC5)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2c3cc(ccc3nc(c2C4=NNC(=O)O4)N5CCCCC5)Cl |