Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C40H38ClFN6O5S/c1-25-30(11-12-32(36(25)41)51-20-19-48-17-15-47(2)16-18-48)34-35-38(45-24-46-39(35)54-37(34)26-7-9-28(42)10-8-26)53-33(40(49)50)21-27-5-3-4-6-31(27)52-23-29-22-43-13-14-44-29/h3-14,22,24,33H,15-21,23H2,1-2H3,(H,49,50)/t33-/m1/s1 |
InChIKey | InChI | 1.03 | SADZXBZFMGZHNM-MGBGTMOVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[C@H](Cc5ccccc5OCc6cnccn6)C(O)=O)c34)c7ccc(F)cc7)CC1 |
SMILES | CACTVS | 3.385 | CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[CH](Cc5ccccc5OCc6cnccn6)C(O)=O)c34)c7ccc(F)cc7)CC1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(cc5)F)O[C@H](Cc6ccccc6OCc7cnccn7)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(cc5)F)OC(Cc6ccccc6OCc7cnccn7)C(=O)O |