Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(C(N4C(c3c(c(c2ccc(C1CCN(C)CC1)cc2)ccc3N=C4)F)=O)c5ccccc5)(Nc6nccs6)=O |
InChI | InChI | 1.03 | InChI=1S/C31H28FN5O2S/c1-36-16-13-21(14-17-36)20-7-9-22(10-8-20)24-11-12-25-26(27(24)32)30(39)37(19-34-25)28(23-5-3-2-4-6-23)29(38)35-31-33-15-18-40-31/h2-12,15,18-19,21,28H,13-14,16-17H2,1H3,(H,33,35,38)/t28-/m1/s1 |
InChIKey | InChI | 1.03 | KNGPHZUBZOTRTG-MUUNZHRXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC(CC1)c2ccc(cc2)c3ccc4N=CN([C@@H](C(=O)Nc5sccn5)c6ccccc6)C(=O)c4c3F |
SMILES | CACTVS | 3.385 | CN1CCC(CC1)c2ccc(cc2)c3ccc4N=CN([CH](C(=O)Nc5sccn5)c6ccccc6)C(=O)c4c3F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3F)C(=O)N(C=N4)[C@H](c5ccccc5)C(=O)Nc6nccs6 |
SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3F)C(=O)N(C=N4)C(c5ccccc5)C(=O)Nc6nccs6 |