Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(c1ccc(/C=C/C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ncccn1
InChiKey
ZKQVWGWBOWLLFL-XUYKHGSPSA-N
Route Content Hash
48e7d91be1d8c79f5081c8bcb6c3ac869ffb2caed8e1a9f97fabd536ddfa4496
Route Signature
d9349b575eb96bbcffc34e1e63205d8261000405e330cdad1ac8b1d48f66825a
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc080101qm5iddarzhqxtr",
"signature": "d9349b575eb96bbcffc34e1e63205d8261000405e330cdad1ac8b1d48f66825a",
"contentHash": "48e7d91be1d8c79f5081c8bcb6c3ac869ffb2caed8e1a9f97fabd536ddfa4496",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc080101ql5idd4o58de4j",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00109",
"moleculeId": "msuvv971uosp0z48midhznb3",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "msuvv971uosp0z48midhznb3",
"inchikey": "ZKQVWGWBOWLLFL-XUYKHGSPSA-N",
"smiles": "CN(c1ccc(/C=C/C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ncccn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc080201qn5iddpknofss9",
"routeId": "cmisc080101qm5iddarzhqxtr",
"moleculeId": "msuvv971uosp0z48midhznb3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07879837B2;0394;1047028\",\"rsmi\":\"C[O:24][C:22]([C@H:10]([CH2:9]/[CH:8]=[CH:7]/[c:6]1[cH:5][cH:4][c:3]([N:2]([CH3:1])[c:27]2[n:28][cH:29][cH:30][cH:31][n:32]2)[cH:26][cH:25]1)[NH:11][C:12](=[O:13])[c:14]1[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]1[Cl:21])=[O:23]>C1CCOC1.O.[Li+].O>[CH3:1][N:2]([c:3]1[cH:4][cH:5][c:6](/[CH:7]=[CH:8]/[CH2:9][C@H:10]([NH:11][C:12](=[O:13])[c:14]2[c:15]([Cl:16])[cH:17][cH:18][cH:19][c:20]2[Cl:21])[C:22](=[O:23])[OH:24])[cH:25][cH:26]1)[c:27]1[n:28][cH:29][cH:30][cH:31][n:32]1\"}",
"molecule": {
"id": "msuvv971uosp0z48midhznb3",
"inchikey": "ZKQVWGWBOWLLFL-XUYKHGSPSA-N",
"smiles": "CN(c1ccc(/C=C/C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ncccn1"
},
"children": [
{
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"moleculeId": "r6ozql6a5p01w6qk53tkkb61",
"parentId": "cmisc080201qn5iddpknofss9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07879837B2;0392;1047027\",\"rsmi\":\"I[c:9]1[cH:10][cH:11][c:12]([N:13]([CH3:14])[c:15]2[n:16][cH:17][cH:18][cH:19][n:20]2)[cH:21][cH:22]1.[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][CH:7]=[CH2:8])[NH:23][C:24](=[O:25])[c:26]1[c:27]([Cl:28])[cH:29][cH:30][cH:31][c:32]1[Cl:33]>CC(=O)O.CC(=O)O.CCOC(C)=O.CN(C)C=O.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.O=C(O)O.[K+].[K+].[Pd+2]>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6]/[CH:7]=[CH:8]/[c:9]1[cH:10][cH:11][c:12]([N:13]([CH3:14])[c:15]2[n:16][cH:17][cH:18][cH:19][n:20]2)[cH:21][cH:22]1)[NH:23][C:24](=[O:25])[c:26]1[c:27]([Cl:28])[cH:29][cH:30][cH:31][c:32]1[Cl:33]\"}",
"molecule": {
"id": "r6ozql6a5p01w6qk53tkkb61",
"inchikey": "RQMXYLRVIGJNAP-QLPSFHHPSA-N",
"smiles": "COC(=O)[C@H](C/C=C/c1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US07879837B2;0234;1047012\",\"rsmi\":\"O[CH3:19].[CH2:1]=[CH:2][CH2:3][C@H:4]([NH:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][cH:12][cH:13][c:14]1[Cl:15])[C:16](=[O:17])[OH:18]>O.O=C(O)O.O=S(Cl)Cl.[Na+]>[CH2:1]=[CH:2][CH2:3][C@H:4]([NH:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][cH:12][cH:13][c:14]1[Cl:15])[C:16](=[O:17])[O:18][CH3:19]\"}",
"molecule": {
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"inchikey": "AVQGVKMWEAEAKV-JTQLQIEISA-N",
"smiles": "C=CC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)OC"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07879837B2;0234;1047011\",\"rsmi\":\"Cl[C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][cH:12][cH:13][c:14]1[Cl:15].[CH2:1]=[CH:2][CH2:3][C@H:4]([NH2:5])[C:16](=[O:17])[OH:18]>C1CCOC1.[Na+].O>[CH2:1]=[CH:2][CH2:3][C@H:4]([NH:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][cH:12][cH:13][c:14]1[Cl:15])[C:16](=[O:17])[OH:18]\"}",
"molecule": {
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"inchikey": "ZRZJBAQAKFONSV-VIFPVBQESA-N",
"smiles": "C=CC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O"
},
"children": [
{
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"moleculeId": "wtkr6c4ir6sq1pu23t4964td",
"parentId": "cmisc080301qr5iddu413rsz7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wtkr6c4ir6sq1pu23t4964td",
"inchikey": "WNNNWFKQCKFSDK-BYPYZUCNSA-N",
"smiles": "C=CC[C@H](N)C(=O)O"
},
"children": []
},
{
"id": "cmisc080301qw5iddmcng5dij",
"routeId": "cmisc080101qm5iddarzhqxtr",
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"molecule": {
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"smiles": "O=C(Cl)c1c(Cl)cccc1Cl"
},
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}
]
},
{
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"molecule": {
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"smiles": "CO"
},
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}
]
},
{
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"routeId": "cmisc080101qm5iddarzhqxtr",
"moleculeId": "xu9e6q9ixu84rfwsqi2f6188",
"parentId": "cmisc080201qo5iddxac7w1kj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07879837B2;0192;1046982\",\"rsmi\":\"I[CH3:1].[NH:2]([c:3]1[cH:4][cH:5][c:6]([I:7])[cH:8][cH:9]1)[c:10]1[n:11][cH:12][cH:13][cH:14][n:15]1>CN(C)C=O.O.[HH].[Na+]>[CH3:1][N:2]([c:3]1[cH:4][cH:5][c:6]([I:7])[cH:8][cH:9]1)[c:10]1[n:11][cH:12][cH:13][cH:14][n:15]1\"}",
"molecule": {
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"inchikey": "MLNUQCMBOBZSCO-UHFFFAOYSA-N",
"smiles": "CN(c1ccc(I)cc1)c1ncccn1"
},
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{
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"smiles": "CI"
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{
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"metadata": "{\"ID\":\"US07879837B2;0188;1046980\",\"rsmi\":\"Cl[c:7]1[n:8][cH:9][cH:10][cH:11][n:12]1.[I:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:13][cH:14]1>C1COCCO1.CC(=O)O.O=C(O)O.[Na+]>[I:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[n:8][cH:9][cH:10][cH:11][n:12]2)[cH:13][cH:14]1\"}",
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{
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}
]
}
]
}
}