Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
ClCc1cc2cc(Oc3nc4ccccc4s3)ccc2o1
InChiKey
DUFYSKPHIBLART-UHFFFAOYSA-N
Route Content Hash
d7613ee25fa9d2a368dc8b0b503766c5fc59a38cdc4250bdc5a3ca4b12798285
Route Signature
4e4ad553f3c6af7dc24b72d6956f976522eb5b7e063f8658ba2f2918087f4109
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": "cmisc0alp02mw7qdd2z1g0bfk",
"signature": "4e4ad553f3c6af7dc24b72d6956f976522eb5b7e063f8658ba2f2918087f4109",
"contentHash": "d7613ee25fa9d2a368dc8b0b503766c5fc59a38cdc4250bdc5a3ca4b12798285",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0alp02mv7qddscju293w",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00995",
"moleculeId": "k39cpfyotookl78a5r7mhm0p",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "k39cpfyotookl78a5r7mhm0p",
"inchikey": "DUFYSKPHIBLART-UHFFFAOYSA-N",
"smiles": "ClCc1cc2cc(Oc3nc4ccccc4s3)ccc2o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0alq02mx7qdd8yb6oz6m",
"routeId": "cmisc0alp02mw7qdd2z1g0bfk",
"moleculeId": "k39cpfyotookl78a5r7mhm0p",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100292208A1;0326;973775\",\"rsmi\":\"O=S(Cl)[Cl:1].O[CH2:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8][c:9]([O:10][c:11]3[n:12][c:13]4[c:14]([cH:15][cH:16][cH:17][cH:18]4)[s:19]3)[cH:20]2)[o:21]1>CCN(C(C)C)C(C)C.ClCCl>[Cl:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8][c:9]([O:10][c:11]3[n:12][c:13]4[c:14]([cH:15][cH:16][cH:17][cH:18]4)[s:19]3)[cH:20]2)[o:21]1\"}",
"molecule": {
"id": "k39cpfyotookl78a5r7mhm0p",
"inchikey": "DUFYSKPHIBLART-UHFFFAOYSA-N",
"smiles": "ClCc1cc2cc(Oc3nc4ccccc4s3)ccc2o1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
},
{
"id": "cmisc0alq02mz7qddxmygnrji",
"routeId": "cmisc0alp02mw7qdd2z1g0bfk",
"moleculeId": "alk7k9rj3g7trzevuvnn7gc5",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100292208A1;0309;973770\",\"rsmi\":\"C[O:1][C:2](=O)[c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8][c:9]([O:10][c:11]3[n:12][c:13]4[c:14]([cH:15][cH:16][cH:17][cH:18]4)[s:19]3)[cH:20]2)[o:21]1>CC(C)C[AlH]CC(C)C.ClCCl.O=C(O)[C@H](O)[C@@H](O)C(=O)O.Cl.[K+].N.[Na+]>[OH:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8][c:9]([O:10][c:11]3[n:12][c:13]4[c:14]([cH:15][cH:16][cH:17][cH:18]4)[s:19]3)[cH:20]2)[o:21]1\"}",
"molecule": {
"id": "alk7k9rj3g7trzevuvnn7gc5",
"inchikey": "HWUSXIKIXBQMMR-UHFFFAOYSA-N",
"smiles": "OCc1cc2cc(Oc3nc4ccccc4s3)ccc2o1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100292208A1;0308;973769\",\"rsmi\":\"Cl[c:13]1[n:14][c:15]2[c:16]([cH:17][cH:18][cH:19][cH:20]2)[s:21]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10][c:11]([OH:12])[cH:22]2)[o:23]1>CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10][c:11]([O:12][c:13]3[n:14][c:15]4[c:16]([cH:17][cH:18][cH:19][cH:20]4)[s:21]3)[cH:22]2)[o:23]1\"}",
"molecule": {
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"inchikey": "JMSXSDMIABGSQJ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc2cc(Oc3nc4ccccc4s3)ccc2o1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100292208A1;0307;973768\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10][c:11]([OH:12])[cH:13]2)[o:14]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10][c:11]([OH:12])[cH:13]2)[o:14]1\"}",
"molecule": {
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"smiles": "COC(=O)c1cc2cc(O)ccc2o1"
},
"children": [
{
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"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0alq02n17qddb5a1ci0e",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc0alr02n47qddj7i5lrzo",
"routeId": "cmisc0alp02mw7qdd2z1g0bfk",
"moleculeId": "o7imb33qj0ikdsvv86jgaey8",
"parentId": "cmisc0alq02n17qddb5a1ci0e",
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"template": null,
"metadata": "{\"ID\":\"US20100292208A1;0306;973767\",\"rsmi\":\"C[O:11][c:10]1[cH:9][cH:8][c:7]2[c:6]([cH:5][c:4]([C:2](=[O:1])[OH:3])[o:13]2)[cH:12]1>BrB(Br)Br.ClCCl.Cl.N>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]2[c:7]([cH:8][cH:9][c:10]([OH:11])[cH:12]2)[o:13]1\"}",
"molecule": {
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"inchikey": "SDFAGAYNULBGAX-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc2cc(O)ccc2o1"
},
"children": [
{
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"parentId": "cmisc0alr02n47qddj7i5lrzo",
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"metadata": null,
"molecule": {
"id": "w0gioydyrrzdqykepd01c9e6",
"inchikey": "XZELWEMGWISCTP-UHFFFAOYSA-N",
"smiles": "COc1ccc2oc(C(=O)O)cc2c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0alq02n27qddi23heh1n",
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"moleculeId": "iu1feevoq85a3dsq8u638lnf",
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"molecule": {
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"inchikey": "BSQLQMLFTHJVKS-UHFFFAOYSA-N",
"smiles": "Clc1nc2ccccc2s1"
},
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}
]
}
]
}
]
}
}