Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3ccc(C(=O)O)cn3)ccc2c1
InChiKey
DOHWILYQDVZVGX-UHFFFAOYSA-N
Route Content Hash
015ed96c2bae5da09ab7a303810fce2240083d23074071dcb672d2e73aa084dd
Route Signature
b43f09bc389760863046bf6dd6ff34f81a079e709c852f45bbb6a48ce9810020
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": "cmisc08c9031p5iddqpic1ge4",
"signature": "b43f09bc389760863046bf6dd6ff34f81a079e709c852f45bbb6a48ce9810020",
"contentHash": "015ed96c2bae5da09ab7a303810fce2240083d23074071dcb672d2e73aa084dd",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08c9031o5idd3ew0dcj1",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01741",
"moleculeId": "j7aimyl3sb3snlyhqh3oj9dm",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "j7aimyl3sb3snlyhqh3oj9dm",
"inchikey": "DOHWILYQDVZVGX-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3ccc(C(=O)O)cn3)ccc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08ca031q5iddnwssjqbz",
"routeId": "cmisc08c9031p5iddqpic1ge4",
"moleculeId": "j7aimyl3sb3snlyhqh3oj9dm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034507A1;0655;1012657\",\"rsmi\":\"C[O:20][C:18]([c:17]1[cH:16][cH:15][c:14](-[c:13]2[cH:12][c:11]3[cH:10][cH:9][c:8]([O:7][CH2:6][c:5]4[c:4]([CH:2]([CH3:1])[CH3:3])[o:37][n:36][c:27]4-[c:28]4[c:29]([Cl:30])[cH:31][cH:32][cH:33][c:34]4[Cl:35])[cH:26][c:25]3[cH:24][cH:23]2)[n:22][cH:21]1)=[O:19]>C1CCOC1.CO.[Na+].O>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]([CH2:6][O:7][c:8]2[cH:9][cH:10][c:11]3[cH:12][c:13](-[c:14]4[cH:15][cH:16][c:17]([C:18](=[O:19])[OH:20])[cH:21][n:22]4)[cH:23][cH:24][c:25]3[cH:26]2)[c:27](-[c:28]2[c:29]([Cl:30])[cH:31][cH:32][cH:33][c:34]2[Cl:35])[n:36][o:37]1\"}",
"molecule": {
"id": "j7aimyl3sb3snlyhqh3oj9dm",
"inchikey": "DOHWILYQDVZVGX-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3ccc(C(=O)O)cn3)ccc2c1"
},
"children": [
{
"id": "cmisc08ca031r5iddi737vgvl",
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"moleculeId": "l44eob6wauxtfxaxqzdys8ut",
"parentId": "cmisc08ca031q5iddnwssjqbz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034507A1;0653;1012656\",\"rsmi\":\"Cl[CH2:16][c:17]1[c:18]([CH:19]([CH3:20])[CH3:21])[o:22][n:23][c:24]1-[c:25]1[c:26]([Cl:27])[cH:28][cH:29][cH:30][c:31]1[Cl:32].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][c:11]3[cH:12][cH:13][c:14]([OH:15])[cH:33][c:34]3[cH:35][cH:36]2)[n:37][cH:38]1>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][c:11]3[cH:12][cH:13][c:14]([O:15][CH2:16][c:17]4[c:18]([CH:19]([CH3:20])[CH3:21])[o:22][n:23][c:24]4-[c:25]4[c:26]([Cl:27])[cH:28][cH:29][cH:30][c:31]4[Cl:32])[cH:33][c:34]3[cH:35][cH:36]2)[n:37][cH:38]1\"}",
"molecule": {
"id": "l44eob6wauxtfxaxqzdys8ut",
"inchikey": "JRJYXRRSGQMTRC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(-c2ccc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)ccc3c2)nc1"
},
"children": [
{
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"moleculeId": "odbidd3vecd6c43e04yq6mj3",
"parentId": "cmisc08ca031r5iddi737vgvl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034507A1;0450;1012566\",\"rsmi\":\"O=S(Cl)[Cl:7].O[CH2:6][c:5]1[c:4]([CH:2]([CH3:1])[CH3:3])[o:18][n:17][c:8]1-[c:9]1[c:10]([Cl:11])[cH:12][cH:13][cH:14][c:15]1[Cl:16]>ClCCl.c1ccc2[nH]nnc2c1>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]([CH2:6][Cl:7])[c:8](-[c:9]2[c:10]([Cl:11])[cH:12][cH:13][cH:14][c:15]2[Cl:16])[n:17][o:18]1\"}",
"molecule": {
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"inchikey": "JMDLBQMKBBJSKK-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CCl"
},
"children": [
{
"id": "cmisc08ca031u5iddbvvcyfc8",
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"moleculeId": "q8czeroe32q87eymkzgczcs5",
"parentId": "cmisc08ca031s5iddcwirge0c",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "QKFSDLYZZTWMQG-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CO"
},
"children": []
},
{
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"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc08ca031t5iddfd97rwbb",
"routeId": "cmisc08c9031p5iddqpic1ge4",
"moleculeId": "say4zmkyba9cry14mlukrg6b",
"parentId": "cmisc08ca031r5iddi737vgvl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034507A1;0653;1012655\",\"rsmi\":\"C[O:15][c:14]1[cH:13][cH:12][c:11]2[cH:10][c:9](-[c:8]3[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:21][n:20]3)[cH:19][cH:18][c:17]2[cH:16]1>BrB(Br)Br.ClCCl.[Na+].O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][c:11]3[cH:12][cH:13][c:14]([OH:15])[cH:16][c:17]3[cH:18][cH:19]2)[n:20][cH:21]1\"}",
"molecule": {
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"inchikey": "WQAVOPOCJRUSDK-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(-c2ccc3cc(O)ccc3c2)nc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110034507A1;0651;1012654\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][c:11]3[cH:12][cH:13][c:14]([O:15][CH3:16])[cH:17][c:18]3[cH:19][cH:20]2)[n:21][cH:22]1>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][c:11]3[cH:12][cH:13][c:14]([O:15][CH3:16])[cH:17][c:18]3[cH:19][cH:20]2)[n:21][cH:22]1\"}",
"molecule": {
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"inchikey": "GYHJEIULQVGAEY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(-c2ccc3cc(OC)ccc3c2)nc1"
},
"children": [
{
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"molecule": {
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"smiles": "CO"
},
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{
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"metadata": "{\"ID\":\"US20110034507A1;0649;1012653\",\"rsmi\":\"Br[c:9]1[cH:10][cH:11][c:12]([C:13](=[O:14])[OH:15])[cH:16][n:17]1.OB(O)[c:8]1[cH:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:21][c:20]2[cH:19][cH:18]1>CCOC(C)=O.COCCOC.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8](-[c:9]3[cH:10][cH:11][c:12]([C:13](=[O:14])[OH:15])[cH:16][n:17]3)[cH:18][cH:19][c:20]2[cH:21]1\"}",
"molecule": {
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},
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},
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},
{
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]
}
]
}
]
}
]
}
]
}
}