Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(OC)cc1)N3C(CN(c2c(cc(C#N)cc2)C3)Cc4cncn4C)Cc5ccccc5 |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccccc4)Cc5cncn5C)C#N |
SMILES | CACTVS | 3.370 | COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccccc4)Cc5cncn5C)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5 |
SMILES | OpenEye OEToolkits | 1.7.0 | Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5 |
InChI | InChI | 1.03 | InChI=1S/C29H29N5O3S/c1-32-21-31-17-26(32)20-33-19-25(15-22-6-4-3-5-7-22)34(18-24-14-23(16-30)8-13-29(24)33)38(35,36)28-11-9-27(37-2)10-12-28/h3-14,17,21,25H,15,18-20H2,1-2H3/t25-/m1/s1 |
InChIKey | InChI | 1.03 | BJWZXDNEKWSGQH-RUZDIDTESA-N |