Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1COc1ccc2c(ccn2CC(=O)O)c1
InChiKey
MHDACQLIQRYWFQ-UHFFFAOYSA-N
Route Content Hash
176f2feb77d91116029ac15a257eb08bdc3153403a6962d0ec00d010030cc007
Route Signature
970f4f9550712df0e2a95bbff1dc26a92b1ee0fcec3c3e5ff2472f5bdc8df6b1
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": "cmisc08aq02vq5idd54chke7j",
"signature": "970f4f9550712df0e2a95bbff1dc26a92b1ee0fcec3c3e5ff2472f5bdc8df6b1",
"contentHash": "176f2feb77d91116029ac15a257eb08bdc3153403a6962d0ec00d010030cc007",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08ap02vp5iddwr6q7h19",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00680",
"moleculeId": "tlg62trqy9ohwlxzkhuutc8n",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "tlg62trqy9ohwlxzkhuutc8n",
"inchikey": "MHDACQLIQRYWFQ-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1COc1ccc2c(ccn2CC(=O)O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08aq02vr5idd5kamhzau",
"routeId": "cmisc08aq02vq5idd54chke7j",
"moleculeId": "tlg62trqy9ohwlxzkhuutc8n",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07265149B2;0303;804633\",\"rsmi\":\"CC[O:32][C:30]([CH2:29][n:28]1[c:23]2[cH:22][cH:21][c:20]([O:19][CH2:18][c:17]3[n:2]([CH3:1])[n:3][c:4](-[c:5]4[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]4)[cH:16]3)[cH:25][c:24]2[cH:26][cH:27]1)=[O:31]>[Li+].O>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][O:19][c:20]1[cH:21][cH:22][c:23]2[c:24]([cH:25]1)[cH:26][cH:27][n:28]2[CH2:29][C:30](=[O:31])[OH:32]\"}",
"molecule": {
"id": "tlg62trqy9ohwlxzkhuutc8n",
"inchikey": "MHDACQLIQRYWFQ-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1COc1ccc2c(ccn2CC(=O)O)c1"
},
"children": [
{
"id": "cmisc08aq02vs5iddsh8hx2bh",
"routeId": "cmisc08aq02vq5idd54chke7j",
"moleculeId": "gx2nqpqthr7flgcolamm8ucp",
"parentId": "cmisc08aq02vr5idd5kamhzau",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07265149B2;0301;804632\",\"rsmi\":\"O[c:12]1[cH:11][c:10]2[cH:9][cH:8][n:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:34]2[cH:33][cH:32]1.[OH:13][CH2:14][c:15]1[cH:16][c:17](-[c:18]2[cH:19][cH:20][c:21]([O:22][C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]2)[n:29][n:30]1[CH3:31]>CCCCP(CCCC)CCCC.CN(C)C(=O)N=NC(=O)N(C)C>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([O:13][CH2:14][c:15]3[cH:16][c:17](-[c:18]4[cH:19][cH:20][c:21]([O:22][C:23]([F:24])([F:25])[F:26])[cH:27][cH:28]4)[n:29][n:30]3[CH3:31])[cH:32][cH:33][c:34]12\"}",
"molecule": {
"id": "gx2nqpqthr7flgcolamm8ucp",
"inchikey": "UDXRTSUMSCDYTQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1ccc2cc(OCc3cc(-c4ccc(OC(F)(F)F)cc4)nn3C)ccc21"
},
"children": [
{
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"parentId": "cmisc08aq02vs5iddsh8hx2bh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07265149B2;0299;804631\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:13][c:12]1[cH:11][c:10]2[cH:9][cH:8][n:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:16]2[cH:15][cH:14]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCOCC.O.F>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([OH:13])[cH:14][cH:15][c:16]12\"}",
"molecule": {
"id": "cr3hquweeokhpgq7l989khke",
"inchikey": "FKMUOQRGDODMEL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1ccc2cc(O)ccc21"
},
"children": [
{
"id": "cmisc08ar02vv5iddedfu9269",
"routeId": "cmisc08aq02vq5idd54chke7j",
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"parentId": "cmisc08aq02vt5iddji34ogh9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07265149B2;0297;804630\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[nH:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([O:13][Si:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22][c:23]12>CCOCC.CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[cH:8][cH:9][c:10]2[cH:11][c:12]([O:13][Si:14]([CH3:15])([CH3:16])[C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22][c:23]12\"}",
"molecule": {
"id": "vex5n6i1nkgmkz62y03ae89d",
"inchikey": "UYSYGFKMTQTZIN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1ccc2cc(O[Si](C)(C)C(C)(C)C)ccc21"
},
"children": [
{
"id": "cmisc08ar02vx5idddiobsxtg",
"routeId": "cmisc08aq02vq5idd54chke7j",
"moleculeId": "fi9q1xu8kb83n4wre5j9x33q",
"parentId": "cmisc08ar02vv5iddedfu9269",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07265149B2;0295;804629\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[cH:10][cH:11][c:12]2[nH:13][cH:14][cH:15][c:16]2[cH:17]1>CCOCC.CN(C)C=O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]2[nH:13][cH:14][cH:15][c:16]2[cH:17]1\"}",
"molecule": {
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"inchikey": "LUUANNCTVICLCJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc2[nH]ccc2c1"
},
"children": [
{
"id": "cmisc08ar02vz5iddjy1evdk8",
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"parentId": "cmisc08ar02vx5idddiobsxtg",
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"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
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},
{
"id": "cmisc08ar02w05iddwk0rtg3o",
"routeId": "cmisc08aq02vq5idd54chke7j",
"moleculeId": "jpq80o39093pppeqozhpcj97",
"parentId": "cmisc08ar02vx5idddiobsxtg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jpq80o39093pppeqozhpcj97",
"inchikey": "LMIQERWZRIFWNZ-UHFFFAOYSA-N",
"smiles": "Oc1ccc2[nH]ccc2c1"
},
"children": []
}
]
},
{
"id": "cmisc08ar02vy5iddpwf9xfic",
"routeId": "cmisc08aq02vq5idd54chke7j",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisc08ar02vv5iddedfu9269",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
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}
]
}
]
},
{
"id": "cmisc08aq02vu5idd00ay1rzu",
"routeId": "cmisc08aq02vq5idd54chke7j",
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"parentId": "cmisc08aq02vs5iddsh8hx2bh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07265149B2;0289;804626\",\"rsmi\":\"CCO[C:18]([c:17]1[n:2]([CH3:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16]1)=[O:19]>[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][OH:19]\"}",
"molecule": {
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"inchikey": "NTZURVYETGDLFZ-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CO"
},
"children": [
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"molecule": {
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"smiles": "CCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn1C"
},
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}
]
}
]
}
]
}
}