種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1n(c2c(cccc2c1)C(O)=O)CC(c5cc(c4ccc3c(C(CO3)N)c4)cc(c5)C(C)C)O |
InChI | InChI | 1.03 | InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25-/m1/s1 |
InChIKey | InChI | 1.03 | GOERAAJVARXHDP-JWQCQUIFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cc(cc(c1)c2ccc3OC[C@@H](N)c3c2)[C@H](O)Cn4ccc5cccc(C(O)=O)c45 |
SMILES | CACTVS | 3.385 | CC(C)c1cc(cc(c1)c2ccc3OC[CH](N)c3c2)[CH](O)Cn4ccc5cccc(C(O)=O)c45 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)c1cc(cc(c1)[C@@H](Cn2ccc3c2c(ccc3)C(=O)O)O)c4ccc5c(c4)[C@@H](CO5)N |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)c1cc(cc(c1)C(Cn2ccc3c2c(ccc3)C(=O)O)O)c4ccc5c(c4)C(CO5)N |