Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c2(N1CCOCC1)ccc(S(NC)(=O)=O)cc2Nc4c3c(Br)cnc3ncn4 |
InChI | InChI | 1.03 | InChI=1S/C17H19BrN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23) |
InChIKey | InChI | 1.03 | IMXJHHQPHUBYBA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Br)c34)c1 |
SMILES | CACTVS | 3.385 | CN[S](=O)(=O)c1ccc(N2CCOCC2)c(Nc3ncnc4[nH]cc(Br)c34)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(c[nH]c3ncn2)Br)N4CCOCC4 |
SMILES | OpenEye OEToolkits | 1.9.2 | CNS(=O)(=O)c1ccc(c(c1)Nc2c3c(c[nH]c3ncn2)Br)N4CCOCC4 |