Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N(CCN(CC)CC)c2c3C(c1ccccc1Sc3c(cc2)CO)=O |
InChI | InChI | 1.03 | InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 |
InChIKey | InChI | 1.03 | MFZWMTSUNYWVBU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12 |
SMILES | CACTVS | 3.385 | CCN(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCNc1ccc(c2c1C(=O)c3ccccc3S2)CO |
SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCNc1ccc(c2c1C(=O)c3ccccc3S2)CO |