種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(NC3CCN(CC(=O)Nc2ccc(N1C=CC=CC1=O)cc2F)C3)c4sc(Cl)cc4 |
SMILES_CANONICAL | CACTVS | 3.341 | Fc1cc(ccc1NC(=O)CN2CC[C@H](C2)NC(=O)c3sc(Cl)cc3)N4C=CC=CC4=O |
SMILES | CACTVS | 3.341 | Fc1cc(ccc1NC(=O)CN2CC[CH](C2)NC(=O)c3sc(Cl)cc3)N4C=CC=CC4=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)C[N@@]3CC[C@H](C3)NC(=O)c4ccc(s4)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1N2C=CC=CC2=O)F)NC(=O)CN3CCC(C3)NC(=O)c4ccc(s4)Cl |
InChI | InChI | 1.03 | InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1 |
InChIKey | InChI | 1.03 | IYGIXVNAMZPBDK-CQSZACIVSA-N |