Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1cccc(C2CCc3[nH]c(C(=O)O)cc32)c1
InChiKey
ITCSFUVEBIQHEQ-UHFFFAOYSA-N
Route Content Hash
efad129b5c54aa5dc3e675d88c014de597991ff68c9edf57d155a3381071308a
Route Signature
fe828111af24a80fd9a3afc92f383c296aaba25f90ba0856885cd63b98835d8b
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc088j02ng5iddxtwbu0ym",
"signature": "fe828111af24a80fd9a3afc92f383c296aaba25f90ba0856885cd63b98835d8b",
"contentHash": "efad129b5c54aa5dc3e675d88c014de597991ff68c9edf57d155a3381071308a",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc088j02nf5iddfm9qqw2x",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00521",
"moleculeId": "htx7fy01h21ceeozir23b73t",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "htx7fy01h21ceeozir23b73t",
"inchikey": "ITCSFUVEBIQHEQ-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C2CCc3[nH]c(C(=O)O)cc32)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc088j02nh5iddpgi21yzc",
"routeId": "cmisc088j02ng5iddxtwbu0ym",
"moleculeId": "htx7fy01h21ceeozir23b73t",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029737A1;0621;832649\",\"rsmi\":\"C[O:17][C:15]([c:14]1[cH:13][c:12]2[c:11]([nH:18]1)[CH2:10][CH2:9][CH:8]2[c:7]1[cH:6][cH:5][cH:4][c:3]([C:2]#[N:1])[cH:19]1)=[O:16]>C1CCOC1.CO.[Li+].O>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH:8]2[CH2:9][CH2:10][c:11]3[c:12]2[cH:13][c:14]([C:15](=[O:16])[OH:17])[nH:18]3)[cH:19]1\"}",
"molecule": {
"id": "htx7fy01h21ceeozir23b73t",
"inchikey": "ITCSFUVEBIQHEQ-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc(C2CCc3[nH]c(C(=O)O)cc32)c1"
},
"children": [
{
"id": "cmisc088k02ni5iddv2g4bido",
"routeId": "cmisc088j02ng5iddxtwbu0ym",
"moleculeId": "m6h25mtzo2pa5p9i713hy3dy",
"parentId": "cmisc088j02nh5iddpgi21yzc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029737A1;0522;832608\",\"rsmi\":\"Br[c:14]1[cH:13][c:12]([CH:11]2[c:7]3[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[nH:20][c:8]3[CH2:9][CH2:10]2)[cH:19][cH:18][cH:17]1.[CH:15]#[N:16]>CC(=O)N(C)C.O.C#N.[Zn+2].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([nH:20]1)[CH2:9][CH2:10][CH:11]2[c:12]1[cH:13][c:14]([C:15]#[N:16])[cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "m6h25mtzo2pa5p9i713hy3dy",
"inchikey": "SLJRLRDCOXUSFN-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc2c([nH]1)CCC2c1cccc(C#N)c1"
},
"children": [
{
"id": "cmisc088k02nj5iddhawbkpdy",
"routeId": "cmisc088j02ng5iddxtwbu0ym",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc088k02ni5iddv2g4bido",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc088k02nk5iddne4sz2pd",
"routeId": "cmisc088j02ng5iddxtwbu0ym",
"moleculeId": "t8m26ixjcc0whvoxzn1mpq6x",
"parentId": "cmisc088k02ni5iddv2g4bido",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029737A1;0518;832604\",\"rsmi\":\"Br[Mg][c:12]1[cH:13][c:14]([Br:15])[cH:16][cH:17][cH:18]1.O=[C:11]1[c:7]2[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[nH:19][c:8]2[CH2:9][CH2:10]1>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([nH:19]1)[CH2:9][CH2:10][CH:11]2[c:12]1[cH:13][c:14]([Br:15])[cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "t8m26ixjcc0whvoxzn1mpq6x",
"inchikey": "MRMWECVFAILMID-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc2c([nH]1)CCC2c1cccc(Br)c1"
},
"children": [
{
"id": "cmisc088k02nl5iddwbto98dt",
"routeId": "cmisc088j02ng5iddxtwbu0ym",
"moleculeId": "wice2906220qym5isjehn2vw",
"parentId": "cmisc088k02nk5iddne4sz2pd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029737A1;0518;832605\",\"rsmi\":\"[Br:1][c:3]1[cH:4][c:5]([Br:6])[cH:7][cH:8][cH:9]1.[Mg:2]>C1CCOC1.COC(=O)c1cc2c([nH]1)CC=C2c1cccc(Br)c1.O=C(O)c1cc2c([nH]1)CCC2CC1CCCCC1>[Br:1][Mg:2][c:3]1[cH:4][c:5]([Br:6])[cH:7][cH:8][cH:9]1\"}",
"molecule": {
"id": "wice2906220qym5isjehn2vw",
"inchikey": "ODRYKCOHHIIRKF-UHFFFAOYSA-M",
"smiles": "[Br][Mg][c]1cccc(Br)c1"
},
"children": [
{
"id": "cmisc088k02nn5idds2d50g93",
"routeId": "cmisc088j02ng5iddxtwbu0ym",
"moleculeId": "i5c6uj3afq2rpagspxg65ge6",
"parentId": "cmisc088k02nl5iddwbto98dt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i5c6uj3afq2rpagspxg65ge6",
"inchikey": "JSRLURSZEMLAFO-UHFFFAOYSA-N",
"smiles": "Brc1cccc(Br)c1"
},
"children": []
},
{
"id": "cmisc088k02no5iddxzqq5m4k",
"routeId": "cmisc088j02ng5iddxtwbu0ym",
"moleculeId": "zgn8cc6rntpi295qfeq8afc9",
"parentId": "cmisc088k02nl5iddwbto98dt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zgn8cc6rntpi295qfeq8afc9",
"inchikey": "FYYHWMGAXLPEAU-UHFFFAOYSA-N",
"smiles": "[Mg]"
},
"children": []
}
]
},
{
"id": "cmisc088k02nm5idde9ebcbyp",
"routeId": "cmisc088j02ng5iddxtwbu0ym",
"moleculeId": "h2tq4vdyp6ocdxhnrz2aphar",
"parentId": "cmisc088k02nk5iddne4sz2pd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029737A1;0374;832555\",\"rsmi\":\"O[C:11]([CH2:10][CH2:9][c:8]1[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[nH:13]1)=[O:12]>ClCCCl.O.O=C(O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([nH:13]1)[CH2:9][CH2:10][C:11]2=[O:12]\"}",
"molecule": {
"id": "h2tq4vdyp6ocdxhnrz2aphar",
"inchikey": "PIGXMHQRVXEDIW-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc2c([nH]1)CCC2=O"
},
"children": [
{
"id": "cmisc088k02np5idd4257sl8q",
"routeId": "cmisc088j02ng5iddxtwbu0ym",
"moleculeId": "h1fyy64jcv9x16yn7xini2q6",
"parentId": "cmisc088k02nm5idde9ebcbyp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029737A1;0373;832554\",\"rsmi\":\"CC(C)(C)[O:13][C:11]([CH2:10][CH2:9][c:8]1[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[nH:14]1)=[O:12]>Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][CH2:10][C:11](=[O:12])[OH:13])[nH:14]1\"}",
"molecule": {
"id": "h1fyy64jcv9x16yn7xini2q6",
"inchikey": "MKIXIQIJLIBXKS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CCC(=O)O)[nH]1"
},
"children": [
{
"id": "cmisc088l02nq5idd8pnp071l",
"routeId": "cmisc088j02ng5iddxtwbu0ym",
"moleculeId": "iljlolmm90ngxyrqc4wp1o6r",
"parentId": "cmisc088k02np5idd4257sl8q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iljlolmm90ngxyrqc4wp1o6r",
"inchikey": "PNOLZJSZLFUQIS-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(CCC(=O)OC(C)(C)C)[nH]1"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}