Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(=O)(O)c2c1sc(cc1ncc2)C(c3cc(ccc3)NC(=O)[C@H]=[C@H]CN(C)C)OCCN4CCCCC4 |
InChI | InChI | 1.03 | InChI=1S/C28H34N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6-12,18-19,26H,3-5,13-17H2,1-2H3,(H,30,33)(H,34,35)/b10-7+/t26-/m1/s1 |
InChIKey | InChI | 1.03 | KIIDGZQVWULCMZ-GYAHLDOBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C\C=C\C(=O)Nc1cccc(c1)[C@@H](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O |
SMILES | CACTVS | 3.385 | CN(C)CC=CC(=O)Nc1cccc(c1)[CH](OCCN2CCCCC2)c3sc4c(c3)nccc4C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(C)C/C=C/C(=O)Nc1cccc(c1)[C@H](c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4 |
SMILES | OpenEye OEToolkits | 2.0.6 | CN(C)CC=CC(=O)Nc1cccc(c1)C(c2cc3c(s2)c(ccn3)C(=O)O)OCCN4CCCCC4 |