Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)cc(-c2ccncc2)n1
InChiKey
HITUMGOREHGTCV-UHFFFAOYSA-N
Route Content Hash
88590c5cb9675078158144505b8b91c85e7f53b0b355d44ef138d3be9f752faf
Route Signature
2a56e03d46dc000be5e55adf7e5533794fd786783204749bed4f5eaa5fade72a
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07u9014z5iddtop4yuko",
"signature": "2a56e03d46dc000be5e55adf7e5533794fd786783204749bed4f5eaa5fade72a",
"contentHash": "88590c5cb9675078158144505b8b91c85e7f53b0b355d44ef138d3be9f752faf",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07u9014y5idducpz1f7e",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05711",
"moleculeId": "d751ob1rqsnfsq1tefdc0cig",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "d751ob1rqsnfsq1tefdc0cig",
"inchikey": "HITUMGOREHGTCV-UHFFFAOYSA-N",
"smiles": "Nc1nc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)cc(-c2ccncc2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07ua01505iddm4tues82",
"routeId": "cmisc07u9014z5iddtop4yuko",
"moleculeId": "d751ob1rqsnfsq1tefdc0cig",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060241127A1;0684;400393\",\"rsmi\":\"Cl[c:12]1[cH:11][c:4](-[c:5]2[cH:6][cH:7][n:8][cH:9][cH:10]2)[n:3][c:2]([NH2:1])[n:31]1.[NH2:13][c:14]1[cH:15][c:16]([F:17])[c:18]([O:19][c:20]2[cH:21][cH:22][c:23]3[nH:24][n:25][cH:26][c:27]3[cH:28]2)[cH:29][cH:30]1>Cl.O.O=C(O)O.[Na+]>[NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][n:8][cH:9][cH:10]2)[cH:11][c:12]([NH:13][c:14]2[cH:15][c:16]([F:17])[c:18]([O:19][c:20]3[cH:21][cH:22][c:23]4[nH:24][n:25][cH:26][c:27]4[cH:28]3)[cH:29][cH:30]2)[n:31]1\"}",
"molecule": {
"id": "d751ob1rqsnfsq1tefdc0cig",
"inchikey": "HITUMGOREHGTCV-UHFFFAOYSA-N",
"smiles": "Nc1nc(Nc2ccc(Oc3ccc4[nH]ncc4c3)c(F)c2)cc(-c2ccncc2)n1"
},
"children": [
{
"id": "cmisc07ua01515idd0h9ci1oq",
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"moleculeId": "f1rwq2p53x97kf3prvnclmfi",
"parentId": "cmisc07ua01505iddm4tues82",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060241127A1;0394;400355\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][c:8]2[cH:9][cH:10][c:11]3[nH:12][n:13][cH:14][c:15]3[cH:16]2)[cH:17][cH:18]1>CCO.O=[Pt]=O>[NH2:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][c:8]2[cH:9][cH:10][c:11]3[nH:12][n:13][cH:14][c:15]3[cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "CDUGQLCEQDXSGV-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Oc2ccc3[nH]ncc3c2)c(F)c1"
},
"children": [
{
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"parentId": "cmisc07ua01515idd0h9ci1oq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060241127A1;0388;400354\",\"rsmi\":\"F[c:8]1[c:6]([F:7])[cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:20][cH:19]1.[OH:9][c:10]1[cH:11][cH:12][c:13]2[nH:14][n:15][cH:16][c:17]2[cH:18]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][c:6]([F:7])[c:8]([O:9][c:10]2[cH:11][cH:12][c:13]3[nH:14][n:15][cH:16][c:17]3[cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "udvr6lfkzx4t7qqjly9e7xkn",
"inchikey": "ZJYSHYYCPJXRHH-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2ccc3[nH]ncc3c2)c(F)c1"
},
"children": [
{
"id": "cmisc07ub01565iddyqf9ydaf",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "O=[N+]([O-])c1ccc(F)c(F)c1"
},
"children": []
},
{
"id": "cmisc07ub01575iddxhtb0byn",
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"moleculeId": "druavv3i3xuxmdmyl6f0e7ai",
"parentId": "cmisc07ua01535iddwqigegzi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "druavv3i3xuxmdmyl6f0e7ai",
"inchikey": "ZHDXWEPRYNHNDC-UHFFFAOYSA-N",
"smiles": "Oc1ccc2n[nH]cc2c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07ua01525idd3t1jygau",
"routeId": "cmisc07u9014z5iddtop4yuko",
"moleculeId": "zfv8otcdvp98mjthq52oyfq0",
"parentId": "cmisc07ua01505iddm4tues82",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060241127A1;0486;400371\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:13].O[c:12]1[cH:11][c:4](-[c:5]2[cH:6][cH:7][n:8][cH:9][cH:10]2)[n:3][c:2]([NH2:1])[n:14]1>CN(C)c1ccccc1>[NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][n:8][cH:9][cH:10]2)[cH:11][c:12]([Cl:13])[n:14]1\"}",
"molecule": {
"id": "zfv8otcdvp98mjthq52oyfq0",
"inchikey": "QLMQZMRAYFNAIB-UHFFFAOYSA-N",
"smiles": "Nc1nc(Cl)cc(-c2ccncc2)n1"
},
"children": [
{
"id": "cmisc07ub01545idddgcvobqq",
"routeId": "cmisc07u9014z5iddtop4yuko",
"moleculeId": "cj6zsokx3jhxxg93myk6f8fb",
"parentId": "cmisc07ua01525idd3t1jygau",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "IOKLRUQDALYCPZ-UHFFFAOYSA-N",
"smiles": "N=c1nc(O)cc(-c2ccncc2)[nH]1"
},
"children": []
},
{
"id": "cmisc07ub01555idd1yp2oa3n",
"routeId": "cmisc07u9014z5iddtop4yuko",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc07ua01525idd3t1jygau",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
}