種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=S5(=O)N(c1ccc2c(c1)c(nn2)NC(=O)Cc4ccc(N3CCCCC3)cc4)CCC5 |
SMILES_CANONICAL | CACTVS | 3.341 | O=C(Cc1ccc(cc1)N2CCCCC2)Nc3n[nH]c4ccc(cc34)N5CCC[S]5(=O)=O |
SMILES | CACTVS | 3.341 | O=C(Cc1ccc(cc1)N2CCCCC2)Nc3n[nH]c4ccc(cc34)N5CCC[S]5(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC(=O)Nc2c3cc(ccc3[nH]n2)N4CCCS4(=O)=O)N5CCCCC5 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CC(=O)Nc2c3cc(ccc3[nH]n2)N4CCCS4(=O)=O)N5CCCCC5 |
InChI | InChI | 1.03 | InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29) |
InChIKey | InChI | 1.03 | ZXYIRNXOAJYLCU-UHFFFAOYSA-N |