種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C2(=O)C(O)=C(C(=O)NCCOc1ccccc1)N=C(N2)C3CCCN3C(CCc4c(cccc4)Cl)=O |
InChI | InChI | 1.03 | InChI=1S/C26H27ClN4O5/c27-19-10-5-4-7-17(19)12-13-21(32)31-15-6-11-20(31)24-29-22(23(33)26(35)30-24)25(34)28-14-16-36-18-8-2-1-3-9-18/h1-5,7-10,20,33H,6,11-16H2,(H,28,34)(H,29,30,35)/t20-/m0/s1 |
InChIKey | InChI | 1.03 | KNLWMGHUBQQSMB-FQEVSTJZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4ccccc4 |
SMILES | CACTVS | 3.385 | OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CCc3ccccc3Cl)C(=O)NCCOc4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)CCc4ccccc4Cl)O |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)OCCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)CCc4ccccc4Cl)O |