Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC1CCC(CC1)C(C)n1c2c(nc(cc2nc1C(OCC)C1CC1)C=1NC(=O)ON=1)c1cc(Cl)cnc1 |
InChI | InChI | 1.03 | InChI=1S/C28H33ClN6O3/c1-4-37-25(18-9-10-18)27-32-21-12-22(26-33-28(36)38-34-26)31-23(19-11-20(29)14-30-13-19)24(21)35(27)16(3)17-7-5-15(2)6-8-17/h11-18,25H,4-10H2,1-3H3,(H,33,34,36)/t15-,16-,17-,25-/m1/s1 |
InChIKey | InChI | 1.03 | PJGMHURMTNPVFZ-TYPDQXGPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCO[C@H](C1CC1)c2nc3cc(nc(c4cncc(Cl)c4)c3n2[C@H](C)[C@H]5CC[C@H](C)CC5)C6=NOC(=O)N6 |
SMILES | CACTVS | 3.385 | CCO[CH](C1CC1)c2nc3cc(nc(c4cncc(Cl)c4)c3n2[CH](C)[CH]5CC[CH](C)CC5)C6=NOC(=O)N6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCO[C@@H](c1nc2cc(nc(c2n1[C@H](C)C3CCC(CC3)C)c4cc(cnc4)Cl)C5=NOC(=O)N5)C6CC6 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(c1nc2cc(nc(c2n1C(C)C3CCC(CC3)C)c4cc(cnc4)Cl)C5=NOC(=O)N5)C6CC6 |