Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NCC)N4CCC(Nc3nc(c2c1ccccc1nc2)c(I)cn3)CC4 |
InChI | InChI | 1.03 | InChI=1S/C20H23IN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26) |
InChIKey | InChI | 1.03 | AUFRUDIABNXVLI-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)N1CCC(CC1)Nc2ncc(I)c(n2)c3c[nH]c4ccccc34 |
SMILES | CACTVS | 3.385 | CCNC(=O)N1CCC(CC1)Nc2ncc(I)c(n2)c3c[nH]c4ccccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)I |
SMILES | OpenEye OEToolkits | 1.9.2 | CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)I |