Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc2c(C)cccn2c(=O)c1CCN1CC=C(c2c[nH]c3ccccc23)CC1
InChiKey
GQWVZDFGWXSYPZ-UHFFFAOYSA-N
Route Content Hash
455dd5e34a2df02d9459d419e97504361c21e9ae25686d6b066f42b5a80368ba
Route Signature
6d4b00d57fd2ad6b0ec2dce609b46923e23aad76b4a3d087c5a4758eb215e4a7
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07j6002h5iddr1si60kg",
"signature": "6d4b00d57fd2ad6b0ec2dce609b46923e23aad76b4a3d087c5a4758eb215e4a7",
"contentHash": "455dd5e34a2df02d9459d419e97504361c21e9ae25686d6b066f42b5a80368ba",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07j6002g5idd3ejwii6i",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04321",
"moleculeId": "ywqz4kg9d35lwrg05j9omj4o",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ywqz4kg9d35lwrg05j9omj4o",
"inchikey": "GQWVZDFGWXSYPZ-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(C)cccn2c(=O)c1CCN1CC=C(c2c[nH]c3ccccc23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07j7002i5idd5imapa76",
"routeId": "cmisc07j6002h5iddr1si60kg",
"moleculeId": "ywqz4kg9d35lwrg05j9omj4o",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070066634A2;0052;442550\",\"rsmi\":\"Cl[CH2:11][CH2:10][c:9]1[c:7](=[O:8])[n:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[c:30]2[n:29][c:27]1[CH3:28].[NH:12]1[CH2:13][CH:14]=[C:15]([c:16]2[cH:17][nH:18][c:19]3[cH:20][cH:21][cH:22][cH:23][c:24]23)[CH2:25][CH2:26]1>CC#N.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][n:6]2[c:7](=[O:8])[c:9]([CH2:10][CH2:11][N:12]3[CH2:13][CH:14]=[C:15]([c:16]4[cH:17][nH:18][c:19]5[cH:20][cH:21][cH:22][cH:23][c:24]45)[CH2:25][CH2:26]3)[c:27]([CH3:28])[n:29][c:30]12\"}",
"molecule": {
"id": "ywqz4kg9d35lwrg05j9omj4o",
"inchikey": "GQWVZDFGWXSYPZ-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(C)cccn2c(=O)c1CCN1CC=C(c2c[nH]c3ccccc23)CC1"
},
"children": [
{
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"routeId": "cmisc07j6002h5iddr1si60kg",
"moleculeId": "omuw52l4i62ux9h62nq4lskw",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070066634A2;0051;442549\",\"rsmi\":\"O=[C:10]1[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]1.[cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)[nH:7][cH:8][cH:9]2>CO.CO.Cl.O.[Na+]>[cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)[nH:7][cH:8][c:9]2[C:10]1=[CH:11][CH2:12][NH:13][CH2:14][CH2:15]1\"}",
"molecule": {
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"smiles": "C1=C(c2c[nH]c3ccccc23)CCNC1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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},
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},
{
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"moleculeId": "a9owqnp1okf72n9ib617f9qt",
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"isLeaf": true,
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"molecule": {
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"smiles": "c1ccc2[nH]ccc2c1"
},
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}
]
},
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070066634A2;0048;442547\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:12].O=[C:13]([CH:9]1[C:7](=[O:8])O[CH2:11][CH2:10]1)[CH3:14].[CH3:1][c:2]1[cH:3][cH:4][cH:5][n:6][c:16]1[NH2:15]>[Na+].O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][n:6]2[c:7](=[O:8])[c:9]([CH2:10][CH2:11][Cl:12])[c:13]([CH3:14])[n:15][c:16]12\"}",
"molecule": {
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"inchikey": "AJXJTXBHZFSBMC-UHFFFAOYSA-N",
"smiles": "Cc1nc2c(C)cccn2c(=O)c1CCCl"
},
"children": [
{
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"smiles": "CC(=O)C1CCOC1=O"
},
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},
{
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"routeId": "cmisc07j6002h5iddr1si60kg",
"moleculeId": "uxesprrhdmwfenor1xarpaql",
"parentId": "cmisc07j7002k5iddw4k3r1xl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "RGDQRXPEZUNWHX-UHFFFAOYSA-N",
"smiles": "Cc1cccnc1N"
},
"children": []
},
{
"id": "cmisc07j8002p5iddug1mgu9h",
"routeId": "cmisc07j6002h5iddr1si60kg",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc07j7002k5iddw4k3r1xl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "O=P(Cl)(Cl)Cl"
},
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}
]
}
]
}
}