Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(C(=O)C(C)C)cc1
InChiKey
MOVBPHAJFDHDSZ-UHFFFAOYSA-N
Route Content Hash
3fcc30585172d5940f891161fbb0cdb4528c9909880025e52ce317700489ddd4
Route Signature
53ac0ad88fd592d092b841ce8a4244a6362f9aefe7fac6b8d3de5c56aafcda91
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": "cmisc08df036n5idd28ysbsgw",
"signature": "53ac0ad88fd592d092b841ce8a4244a6362f9aefe7fac6b8d3de5c56aafcda91",
"contentHash": "3fcc30585172d5940f891161fbb0cdb4528c9909880025e52ce317700489ddd4",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08df036m5idd4augyp6u",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00329",
"moleculeId": "svlanelulkxc7k10k3fpj9w3",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "svlanelulkxc7k10k3fpj9w3",
"inchikey": "MOVBPHAJFDHDSZ-UHFFFAOYSA-N",
"smiles": "CCc1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(C(=O)C(C)C)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08dg036o5iddbfjg6sax",
"routeId": "cmisc08df036n5idd28ysbsgw",
"moleculeId": "svlanelulkxc7k10k3fpj9w3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08173812B2;0220;1187606\",\"rsmi\":\"C[O:15][C:13]([CH2:12][O:11][c:10]1[cH:9][cH:8][c:6]([Cl:7])[c:5]2[n:4][c:3]([CH2:2][CH3:1])[c:22]([CH2:23][c:24]3[cH:25][cH:26][c:27]([C:28](=[O:29])[CH:30]([CH3:31])[CH3:32])[cH:33][cH:34]3)[c:17]([O:18][CH:19]([F:20])[F:21])[c:16]21)=[O:14]>C1CCOC1.O.[Li+].O>[CH3:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([Cl:7])[cH:8][cH:9][c:10]([O:11][CH2:12][C:13](=[O:14])[OH:15])[c:16]2[c:17]([O:18][CH:19]([F:20])[F:21])[c:22]1[CH2:23][c:24]1[cH:25][cH:26][c:27]([C:28](=[O:29])[CH:30]([CH3:31])[CH3:32])[cH:33][cH:34]1\"}",
"molecule": {
"id": "svlanelulkxc7k10k3fpj9w3",
"inchikey": "MOVBPHAJFDHDSZ-UHFFFAOYSA-N",
"smiles": "CCc1nc2c(Cl)ccc(OCC(=O)O)c2c(OC(F)F)c1Cc1ccc(C(=O)C(C)C)cc1"
},
"children": [
{
"id": "cmisc08dg036p5iddyfa960wt",
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"moleculeId": "jdroi8x535xfic80s7qbldf4",
"parentId": "cmisc08dg036o5iddbfjg6sax",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08173812B2;0218;1187605\",\"rsmi\":\"Cl[CH:20]([F:21])[F:22].[CH3:1][CH2:2][c:3]1[nH:4][c:5]2[c:6]([Cl:7])[cH:8][cH:9][c:10]([O:11][CH2:12][C:13](=[O:14])[O:15][CH3:16])[c:17]2[c:18](=[O:19])[c:23]1[CH2:24][c:25]1[cH:26][cH:27][c:28]([C:29](=[O:30])[CH:31]([CH3:32])[CH3:33])[cH:34][cH:35]1>>[CH3:1][CH2:2][c:3]1[n:4][c:5]2[c:6]([Cl:7])[cH:8][cH:9][c:10]([O:11][CH2:12][C:13](=[O:14])[O:15][CH3:16])[c:17]2[c:18]([O:19][CH:20]([F:21])[F:22])[c:23]1[CH2:24][c:25]1[cH:26][cH:27][c:28]([C:29](=[O:30])[CH:31]([CH3:32])[CH3:33])[cH:34][cH:35]1\"}",
"molecule": {
"id": "jdroi8x535xfic80s7qbldf4",
"inchikey": "BHFTYALYXUOYML-UHFFFAOYSA-N",
"smiles": "CCc1nc2c(Cl)ccc(OCC(=O)OC)c2c(OC(F)F)c1Cc1ccc(C(=O)C(C)C)cc1"
},
"children": [
{
"id": "cmisc08dg036q5idddy11v89n",
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"moleculeId": "fvoo94q6hf44togabpam761g",
"parentId": "cmisc08dg036p5iddyfa960wt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08173812B2;0216;1187604\",\"rsmi\":\"CCO[C:17]([CH:4]([C:3](=O)[CH2:2][CH3:1])[CH2:5][c:6]1[cH:7][cH:8][c:9]([C:10](=[O:11])[CH:12]([CH3:13])[CH3:14])[cH:15][cH:16]1)=[O:18].[cH:19]1[c:20]([O:21][CH2:22][C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28][c:29]([Cl:30])[c:31]1[NH2:32]>>[CH3:1][CH2:2][c:3]1[c:4]([CH2:5][c:6]2[cH:7][cH:8][c:9]([C:10](=[O:11])[CH:12]([CH3:13])[CH3:14])[cH:15][cH:16]2)[c:17](=[O:18])[c:19]2[c:20]([O:21][CH2:22][C:23](=[O:24])[O:25][CH3:26])[cH:27][cH:28][c:29]([Cl:30])[c:31]2[nH:32]1\"}",
"molecule": {
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"inchikey": "BUMYUNUHMZBVBO-UHFFFAOYSA-N",
"smiles": "CCc1[nH]c2c(Cl)ccc(OCC(=O)OC)c2c(=O)c1Cc1ccc(C(=O)C(C)C)cc1"
},
"children": [
{
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"moleculeId": "eaw123dhi7scn18d5po1dkbb",
"parentId": "cmisc08dg036q5idddy11v89n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08173812B2;0214;1187603\",\"rsmi\":\"Br[CH2:7][c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[CH:14]([CH3:15])[CH3:16])[cH:17][cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:19](=[O:20])[CH2:21][CH3:22]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][cH:10][c:11]([C:12](=[O:13])[CH:14]([CH3:15])[CH3:16])[cH:17][cH:18]1)[C:19](=[O:20])[CH2:21][CH3:22]\"}",
"molecule": {
"id": "eaw123dhi7scn18d5po1dkbb",
"inchikey": "NNVIVCUEGPKROE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1ccc(C(=O)C(C)C)cc1)C(=O)CC"
},
"children": [
{
"id": "cmisc08dh036u5iddx0p3c1ib",
"routeId": "cmisc08df036n5idd28ysbsgw",
"moleculeId": "m2z70o5bgc2jolgf24balmal",
"parentId": "cmisc08dh036s5idd5hlyy3fx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "DGHDHWFHJPGAGC-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)c1ccc(CBr)cc1"
},
"children": []
},
{
"id": "cmisc08dh036v5iddov240zjc",
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"moleculeId": "dbn7fpaj7k33dns8edjy53zm",
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"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "UDRCONFHWYGWFI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)CC"
},
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}
]
},
{
"id": "cmisc08dh036t5iddi1micxz6",
"routeId": "cmisc08df036n5idd28ysbsgw",
"moleculeId": "bvqxrhbmsttmyc8ulffdsnn5",
"parentId": "cmisc08dg036q5idddy11v89n",
"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US08173812B2;0145;1187582\",\"rsmi\":\"O=[N+:10]([O-])[c:9]1[cH:8][c:7]([O:6][CH2:5][C:3]([O:2][CH3:1])=[O:4])[cH:14][cH:13][c:11]1[Cl:12]>CO.O.Cl.[Fe].N.[Na+].O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][O:6][c:7]1[cH:8][c:9]([NH2:10])[c:11]([Cl:12])[cH:13][cH:14]1\"}",
"molecule": {
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"inchikey": "BNWMBAKERONWEE-UHFFFAOYSA-N",
"smiles": "COC(=O)COc1ccc(Cl)c(N)c1"
},
"children": [
{
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"parentId": "cmisc08dh036t5iddi1micxz6",
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"metadata": "{\"ID\":\"US08173812B2;0143;1187581\",\"rsmi\":\"Br[CH2:5][C:3]([O:2][CH3:1])=[O:4].[OH:6][c:7]1[cH:8][c:9]([N+:10](=[O:11])[O-:12])[c:13]([Cl:14])[cH:15][cH:16]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][O:6][c:7]1[cH:8][c:9]([N+:10](=[O:11])[O-:12])[c:13]([Cl:14])[cH:15][cH:16]1\"}",
"molecule": {
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"inchikey": "QCJDEMISHMKHEW-UHFFFAOYSA-N",
"smiles": "COC(=O)COc1ccc(Cl)c([N+](=O)[O-])c1"
},
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{
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"molecule": {
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"smiles": "COC(=O)CBr"
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{
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}
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]
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},
{
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"smiles": "FC(F)Cl"
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}
]
}
]
}
}