Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(Cc1ccccc1)=NO2
InChiKey
PHQDVMIDBKHSKP-UHFFFAOYSA-N
Route Content Hash
83fd557355b1eb46659194432e5f60d71ba7d11a13671135c39db32b5e590e49
Route Signature
ef73f2754096c807c79c7d71cb78c221c03c017cb0e097bc7b44c81eba8d613e
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": "cmisbzwso00gizfdd3m5wz93n",
"signature": "ef73f2754096c807c79c7d71cb78c221c03c017cb0e097bc7b44c81eba8d613e",
"contentHash": "83fd557355b1eb46659194432e5f60d71ba7d11a13671135c39db32b5e590e49",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisbzwso00ghzfddg0xwitt3",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-02681",
"moleculeId": "qcfzkixxb5vzs26vlhfyjepo",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qcfzkixxb5vzs26vlhfyjepo",
"inchikey": "PHQDVMIDBKHSKP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(Cc1ccccc1)=NO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwso00gjzfddaltp09sy",
"routeId": "cmisbzwso00gizfdd3m5wz93n",
"moleculeId": "qcfzkixxb5vzs26vlhfyjepo",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269271A1;0377;627059\",\"rsmi\":\"Cl[C:15]([CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)=[N:23][OH:24].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11](=[CH2:14])[CH2:12][CH2:13]1>CCN(CC)CC.ClCCl.O.Cl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11]2([CH2:12][CH2:13]1)[CH2:14][C:15]([CH2:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1)=[N:23][O:24]2\"}",
"molecule": {
"id": "qcfzkixxb5vzs26vlhfyjepo",
"inchikey": "PHQDVMIDBKHSKP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC2(CC1)CC(Cc1ccccc1)=NO2"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20080269271A1;0349;627049\",\"rsmi\":\"O=[C:2]1[CH2:3][CH2:4][N:5]([C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13][CH2:14]1.c1ccc([P+](c2ccccc2)(c2ccccc2)[CH3:1])cc1>CC(C)(C)O.CCOCC.Br.Cl.[K+].N>[CH2:1]=[C:2]1[CH2:3][CH2:4][N:5]([C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13][CH2:14]1\"}",
"molecule": {
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"inchikey": "PDTZMULNKGUIEJ-UHFFFAOYSA-N",
"smiles": "C=C1CCN(C(=O)OC(C)(C)C)CC1"
},
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{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "ROUYFJUVMYHXFJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1"
},
"children": []
},
{
"id": "cmisbzwsp00gnzfddgk1rv3ff",
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"moleculeId": "jy7qmnms9otvcv9hxs65bdrn",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jy7qmnms9otvcv9hxs65bdrn",
"inchikey": "AZFQCTBZOPUVOW-UHFFFAOYSA-N",
"smiles": "C[P+](c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269271A1;0376;627058\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:4].[OH:1][N:2]=[CH:3][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1>CCOCC.CN(C)C=O.O>[OH:1][N:2]=[C:3]([Cl:4])[CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1\"}",
"molecule": {
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"inchikey": "GZBWRHWHHPBVHE-UHFFFAOYSA-N",
"smiles": "ON=C(Cl)Cc1ccccc1"
},
"children": [
{
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"moleculeId": "vox5yuq59rybvkh246qo7jdj",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "O=C1CCC(=O)N1Cl"
},
"children": []
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080269271A1;0375;627057\",\"rsmi\":\"O=[CH:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1.[OH:1][NH2:2]>CCO.Cl.c1ccncc1>[OH:1][N:2]=[CH:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1\"}",
"molecule": {
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"inchikey": "CXISHLWVCSLKOJ-UHFFFAOYSA-N",
"smiles": "ON=CCc1ccccc1"
},
"children": [
{
"id": "cmisbzwsp00gqzfdd815oqv72",
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"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
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"molecule": {
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"smiles": "NO"
},
"children": []
},
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "DTUQWGWMVIHBKE-UHFFFAOYSA-N",
"smiles": "O=CCc1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}