Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=S(=O)(c1ncn(c1)C)N(C4Cc3c(ccc(c2ccccc2)c3)N(C4)Cc5cncn5C)CC(=O)OC |
SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)CN([C@@H]1CN(Cc2cncn2C)c3ccc(cc3C1)c4ccccc4)[S](=O)(=O)c5cn(C)cn5 |
SMILES | CACTVS | 3.341 | COC(=O)CN([CH]1CN(Cc2cncn2C)c3ccc(cc3C1)c4ccccc4)[S](=O)(=O)c5cn(C)cn5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cn1cc(nc1)S(=O)(=O)[N@@](CC(=O)OC)[C@H]2Cc3cc(ccc3N(C2)Cc4cncn4C)c5ccccc5 |
SMILES | OpenEye OEToolkits | 1.5.0 | Cn1cc(nc1)S(=O)(=O)N(CC(=O)OC)C2Cc3cc(ccc3N(C2)Cc4cncn4C)c5ccccc5 |
InChI | InChI | 1.03 | InChI=1S/C27H30N6O4S/c1-30-16-26(29-19-30)38(35,36)33(17-27(34)37-3)23-12-22-11-21(20-7-5-4-6-8-20)9-10-25(22)32(14-23)15-24-13-28-18-31(24)2/h4-11,13,16,18-19,23H,12,14-15,17H2,1-3H3/t23-/m0/s1 |
InChIKey | InChI | 1.03 | AXHJABJJHXFRSM-QHCPKHFHSA-N |