Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cc(S(=O)(=O)C2CC2)ccc1O
InChiKey
BSLWIWQLYAJOEU-UHFFFAOYSA-N
Route Content Hash
f916a508dc340adfc275029fb7754ca16c5bd6865a5380a2c52cf39cd19a1336
Route Signature
803a993e5a5f6159840dd737bac52427b51737c2fd923f2070fd1bf8a2314b3b
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00c502ld19ddeprt04r7",
"signature": "803a993e5a5f6159840dd737bac52427b51737c2fd923f2070fd1bf8a2314b3b",
"contentHash": "f916a508dc340adfc275029fb7754ca16c5bd6865a5380a2c52cf39cd19a1336",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00c502lc19ddjzu2htoh",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01286",
"moleculeId": "qeih6wfp177sm7zq49kw87an",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qeih6wfp177sm7zq49kw87an",
"inchikey": "BSLWIWQLYAJOEU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(S(=O)(=O)C2CC2)ccc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00c602le19ddchpwl37v",
"routeId": "cmisc00c502ld19ddeprt04r7",
"moleculeId": "qeih6wfp177sm7zq49kw87an",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07605163B2;0572;932684\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([S:11](=[O:12])(=[O:13])[CH:14]2[CH2:15][CH2:16]2)[cH:17]1.[CH3:1][OH:2]>CC(Cl)Cl.CN(C)C=O.O=C(Cl)C(=O)Cl.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([OH:7])[cH:8][cH:9][c:10]([S:11](=[O:12])(=[O:13])[CH:14]2[CH2:15][CH2:16]2)[cH:17]1\"}",
"molecule": {
"id": "qeih6wfp177sm7zq49kw87an",
"inchikey": "BSLWIWQLYAJOEU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(S(=O)(=O)C2CC2)ccc1O"
},
"children": [
{
"id": "cmisc00c602lf19dd9lsew25y",
"routeId": "cmisc00c502ld19ddeprt04r7",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc00c602le19ddchpwl37v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc00c702lg19ddl8spgql8",
"routeId": "cmisc00c502ld19ddeprt04r7",
"moleculeId": "lmes4tyyxucwbcz5rxjf6whg",
"parentId": "cmisc00c602le19ddchpwl37v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07605163B2;0571;932683\",\"rsmi\":\"Cl[CH2:15][CH2:14][CH2:13][S:10]([c:9]1[cH:8][cH:7][c:5]([OH:6])[c:4]([C:2](=[O:1])[OH:3])[cH:16]1)(=[O:11])=[O:12]>C1CCOC1.C1CCOC1.CCOC(C)=O.C[Si](C)(C)N[Si](C)(C)C.Cc1ccccc1.[K+]>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[CH:13]2[CH2:14][CH2:15]2)[cH:16]1\"}",
"molecule": {
"id": "lmes4tyyxucwbcz5rxjf6whg",
"inchikey": "YHAROVQMKOHEHB-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(S(=O)(=O)C2CC2)ccc1O"
},
"children": [
{
"id": "cmisc00c702lh19ddm9lvxqth",
"routeId": "cmisc00c502ld19ddeprt04r7",
"moleculeId": "ntl3zv3oah7v3v6dn83752vw",
"parentId": "cmisc00c702lg19ddl8spgql8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07605163B2;0570;932682\",\"rsmi\":\"I[CH2:13][CH2:14][CH2:15][Cl:16].[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])[OH:12])[cH:17]1>CCN(CC)CC.CN(C)C=O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[CH2:13][CH2:14][CH2:15][Cl:16])[cH:17]1\"}",
"molecule": {
"id": "ntl3zv3oah7v3v6dn83752vw",
"inchikey": "DAPAHFCTYQOYSZ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(S(=O)(=O)CCCCl)ccc1O"
},
"children": [
{
"id": "cmisc00c702li19ddpsav68s4",
"routeId": "cmisc00c502ld19ddeprt04r7",
"moleculeId": "pfyo0ys1ryvogzyv0dn9b0t2",
"parentId": "cmisc00c702lh19ddm9lvxqth",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pfyo0ys1ryvogzyv0dn9b0t2",
"inchikey": "SFOYQZYQTQDRIY-UHFFFAOYSA-N",
"smiles": "ClCCCI"
},
"children": []
},
{
"id": "cmisc00c702lj19ddf4gpegbk",
"routeId": "cmisc00c502ld19ddeprt04r7",
"moleculeId": "xdgqga2pva9c3ydww5lrgvx7",
"parentId": "cmisc00c702lh19ddm9lvxqth",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07605163B2;0568;932681\",\"rsmi\":\"Cl[S:10]([c:9]1[cH:8][cH:7][c:5]([OH:6])[c:4]([C:2](=[O:1])[OH:3])[cH:13]1)(=[O:11])=[O:12]>C1COCCO1.CCOC(C)=O.O.O=S(=O)(O)O.O=S(O)O.[Na+].[Na+].[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])[OH:12])[cH:13]1\"}",
"molecule": {
"id": "xdgqga2pva9c3ydww5lrgvx7",
"inchikey": "CFYDCJCXEBLVGT-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(S(=O)O)ccc1O"
},
"children": [
{
"id": "cmisc00c802lk19ddkn6end3n",
"routeId": "cmisc00c502ld19ddeprt04r7",
"moleculeId": "o4wnbt0iwxr9q0orkmv3vef6",
"parentId": "cmisc00c702lj19ddf4gpegbk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07605163B2;0555;932672\",\"rsmi\":\"O=[S:10]([OH:11])(=[O:12])[Cl:13].[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][cH:9][cH:14]1>>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[Cl:13])[cH:14]1\"}",
"molecule": {
"id": "o4wnbt0iwxr9q0orkmv3vef6",
"inchikey": "SJXHSFSHNKFRLN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(S(=O)(=O)Cl)ccc1O"
},
"children": [
{
"id": "cmisc00c802ll19dd26k54qlw",
"routeId": "cmisc00c502ld19ddeprt04r7",
"moleculeId": "mbxin63wwmc5v1qs4dn30ji5",
"parentId": "cmisc00c802lk19ddkn6end3n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mbxin63wwmc5v1qs4dn30ji5",
"inchikey": "YGSDEFSMJLZEOE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccccc1O"
},
"children": []
},
{
"id": "cmisc00c802lm19ddcss5e0j8",
"routeId": "cmisc00c502ld19ddeprt04r7",
"moleculeId": "mtnlqsy44venzdg03eaadqn0",
"parentId": "cmisc00c802lk19ddkn6end3n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mtnlqsy44venzdg03eaadqn0",
"inchikey": "XTHPWXDJESJLNJ-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}