Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cncc(-c2cc3c(cn2)[nH]c2ncc(F)cc23)c1
InChiKey
MZYRJSOKPMAOLK-UHFFFAOYSA-N
Route Content Hash
45489af2ef6175a142053e9cec360eff9d8a7f99797dc5a3f8bbb5a7feaec431
Route Signature
bf3c9ebc0085d0abd16f2093de926a67f532bf9743203007878e3eff285262c3
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": "cmisc0aja02d57qddh6thnmlq",
"signature": "bf3c9ebc0085d0abd16f2093de926a67f532bf9743203007878e3eff285262c3",
"contentHash": "45489af2ef6175a142053e9cec360eff9d8a7f99797dc5a3f8bbb5a7feaec431",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0aja02d47qdd42ea7rxl",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00686",
"moleculeId": "tovm9o6bmnj88x7ll96py3wh",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tovm9o6bmnj88x7ll96py3wh",
"inchikey": "MZYRJSOKPMAOLK-UHFFFAOYSA-N",
"smiles": "COc1cncc(-c2cc3c(cn2)[nH]c2ncc(F)cc23)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ajb02d67qddeyldkwh6",
"routeId": "cmisc0aja02d57qddh6thnmlq",
"moleculeId": "tovm9o6bmnj88x7ll96py3wh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110178053A1;1449;1082686\",\"rsmi\":\"CC1(C)OB([c:7]2[cH:6][n:5][cH:4][c:3]([O:2][CH3:1])[cH:22]2)OC1(C)C.O=S(=O)(O[c:8]1[n:9][cH:10][c:11]2[nH:12][c:13]3[n:14][cH:15][c:16]([F:17])[cH:18][c:19]3[c:20]2[cH:21]1)C(F)(F)F>C1COCCO1.CCOC(C)=O.Cl[Pd]Cl.O.O=C(O)O.[Cs+].[Cs+].[Fe+2]>[CH3:1][O:2][c:3]1[cH:4][n:5][cH:6][c:7](-[c:8]2[n:9][cH:10][c:11]3[nH:12][c:13]4[n:14][cH:15][c:16]([F:17])[cH:18][c:19]4[c:20]3[cH:21]2)[cH:22]1\"}",
"molecule": {
"id": "tovm9o6bmnj88x7ll96py3wh",
"inchikey": "MZYRJSOKPMAOLK-UHFFFAOYSA-N",
"smiles": "COc1cncc(-c2cc3c(cn2)[nH]c2ncc(F)cc23)c1"
},
"children": [
{
"id": "cmisc0ajb02d77qdda0hcnjlw",
"routeId": "cmisc0aja02d57qddh6thnmlq",
"moleculeId": "wihcj5i98ss1v18tq4ythfu8",
"parentId": "cmisc0ajb02d67qddeyldkwh6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wihcj5i98ss1v18tq4ythfu8",
"inchikey": "HENXUFOAGXNWKH-UHFFFAOYSA-N",
"smiles": "COc1cncc(B2OC(C)(C)C(C)(C)O2)c1"
},
"children": []
},
{
"id": "cmisc0ajb02d87qddwd5msx5v",
"routeId": "cmisc0aja02d57qddh6thnmlq",
"moleculeId": "b2kz3r74cd7un37nqnpc7zgn",
"parentId": "cmisc0ajb02d67qddeyldkwh6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110178053A1;1447;1082685\",\"rsmi\":\"O=S(=O)(O[S:2](=[O:1])(=[O:3])[C:19]([F:20])([F:21])[F:22])C(F)(F)F.[OH:4][c:5]1[n:6][cH:7][c:8]2[nH:9][c:10]3[n:11][cH:12][c:13]([F:14])[cH:15][c:16]3[c:17]2[cH:18]1>CCOC(C)=O.O=C(O)O.c1ccncc1>[O:1]=[S:2](=[O:3])([O:4][c:5]1[n:6][cH:7][c:8]2[nH:9][c:10]3[n:11][cH:12][c:13]([F:14])[cH:15][c:16]3[c:17]2[cH:18]1)[C:19]([F:20])([F:21])[F:22]\"}",
"molecule": {
"id": "b2kz3r74cd7un37nqnpc7zgn",
"inchikey": "PFFLCIUGXKVYKC-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Oc1cc2c(cn1)[nH]c1ncc(F)cc12)C(F)(F)F"
},
"children": [
{
"id": "cmisc0ajb02d97qdd7ze6gjwh",
"routeId": "cmisc0aja02d57qddh6thnmlq",
"moleculeId": "r68q4ypbohmc4t9xoycb0kfq",
"parentId": "cmisc0ajb02d87qddwd5msx5v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r68q4ypbohmc4t9xoycb0kfq",
"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
},
{
"id": "cmisc0ajb02da7qdd96t2xm1f",
"routeId": "cmisc0aja02d57qddh6thnmlq",
"moleculeId": "rekft97r87ypikm1oo4u36pb",
"parentId": "cmisc0ajb02d87qddwd5msx5v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110178053A1;1445;1082684\",\"rsmi\":\"C[O:1][c:2]1[n:3][cH:4][c:5]2[nH:6][c:7]3[n:8][cH:9][c:10]([F:11])[cH:12][c:13]3[c:14]2[cH:15]1>CC(=O)O.Cl>[OH:1][c:2]1[n:3][cH:4][c:5]2[nH:6][c:7]3[n:8][cH:9][c:10]([F:11])[cH:12][c:13]3[c:14]2[cH:15]1\"}",
"molecule": {
"id": "rekft97r87ypikm1oo4u36pb",
"inchikey": "CVMACDXEHAHWQD-UHFFFAOYSA-N",
"smiles": "Oc1cc2c(cn1)[nH]c1ncc(F)cc12"
},
"children": [
{
"id": "cmisc0ajb02db7qddls8xhg87",
"routeId": "cmisc0aja02d57qddh6thnmlq",
"moleculeId": "q7zy0vrfbibfb1p5ih8cbdc4",
"parentId": "cmisc0ajb02da7qdd96t2xm1f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110178053A1;1443;1082683\",\"rsmi\":\"Cl[c:6]1[cH:5][n:4][c:3]([O:2][CH3:1])[cH:16][c:15]1-[c:14]1[c:8]([NH2:7])[n:9][cH:10][c:11]([F:12])[cH:13]1>C1COCCO1.CC(C)(C)O.[K+]>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]2[nH:7][c:8]3[n:9][cH:10][c:11]([F:12])[cH:13][c:14]3[c:15]2[cH:16]1\"}",
"molecule": {
"id": "q7zy0vrfbibfb1p5ih8cbdc4",
"inchikey": "VKBLGRPXMYFRCW-UHFFFAOYSA-N",
"smiles": "COc1cc2c(cn1)[nH]c1ncc(F)cc12"
},
"children": [
{
"id": "cmisc0ajb02dc7qddooom5m6d",
"routeId": "cmisc0aja02d57qddh6thnmlq",
"moleculeId": "h9jr79i2fbk3309i74glgdsu",
"parentId": "cmisc0ajb02db7qddls8xhg87",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110178053A1;1440;1082682\",\"rsmi\":\"Cl[c:3]1[n:4][cH:5][c:6]([Cl:7])[c:8](-[c:9]2[cH:10][c:11]([F:12])[cH:13][n:14][c:15]2[NH2:16])[cH:17]1.[CH3:1][OH:2]>CO.[Na+]>[CH3:1][O:2][c:3]1[n:4][cH:5][c:6]([Cl:7])[c:8](-[c:9]2[cH:10][c:11]([F:12])[cH:13][n:14][c:15]2[NH2:16])[cH:17]1\"}",
"molecule": {
"id": "h9jr79i2fbk3309i74glgdsu",
"inchikey": "LCWVKMMBVVFHOE-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2cc(F)cnc2N)c(Cl)cn1"
},
"children": [
{
"id": "cmisc0ajb02dd7qddrwb90caz",
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"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0ajb02dc7qddooom5m6d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc0ajb02de7qddl8m96poj",
"routeId": "cmisc0aja02d57qddh6thnmlq",
"moleculeId": "fp1xim7waprt9rr4sao7dl7w",
"parentId": "cmisc0ajb02dc7qddooom5m6d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fp1xim7waprt9rr4sao7dl7w",
"inchikey": "NZDGXSQZDZOTTJ-UHFFFAOYSA-N",
"smiles": "Nc1ncc(F)cc1-c1cc(Cl)ncc1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}