Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)COc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChiKey
WJFHISILQYANNL-UHFFFAOYSA-N
Route Content Hash
53a137e6d2a8bfb4ea0e0ea792b68bafc248bfc24c992501995ed919d1f60fef
Route Signature
c465935822d9a43d1349b51ba3369dde40ec58e329471dc5003e3c2f63b7ee11
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0at903h07qddevjg66hj",
"signature": "c465935822d9a43d1349b51ba3369dde40ec58e329471dc5003e3c2f63b7ee11",
"contentHash": "53a137e6d2a8bfb4ea0e0ea792b68bafc248bfc24c992501995ed919d1f60fef",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0at903gz7qddee2x0db9",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00128",
"moleculeId": "avkgymy70azvhyucp99q84wu",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "avkgymy70azvhyucp99q84wu",
"inchikey": "WJFHISILQYANNL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ata03h17qdd4r5cldgi",
"routeId": "cmisc0at903h07qddevjg66hj",
"moleculeId": "avkgymy70azvhyucp99q84wu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100009991A1;1636;820914\",\"rsmi\":\"I[CH2:13][CH2:12][CH2:11][c:10]1[cH:9][c:8]([O:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:36][cH:35][cH:34]1.[nH:14]1[cH:15][c:16]([CH:17]([c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[cH:30][cH:31][c:32]1=[O:33]>CN(C)C=O.Cl.[HH].[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[cH:9][c:10]([CH2:11][CH2:12][CH2:13][n:14]2[cH:15][c:16]([CH:17]([c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][cH:31][c:32]2=[O:33])[cH:34][cH:35][cH:36]1\"}",
"molecule": {
"id": "avkgymy70azvhyucp99q84wu",
"inchikey": "WJFHISILQYANNL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1"
},
"children": [
{
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"moleculeId": "zgbhgigfwu5xdbispcurt381",
"parentId": "cmisc0ata03h17qdd4r5cldgi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100009991A1;0935;820886\",\"rsmi\":\"CS(=O)(=O)O[CH2:13][CH2:12][CH2:11][c:10]1[cH:9][c:8]([O:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:17][cH:16][cH:15]1.[IH:14]>CC(C)=O.CCOC(C)=O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[cH:9][c:10]([CH2:11][CH2:12][CH2:13][I:14])[cH:15][cH:16][cH:17]1\"}",
"molecule": {
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"inchikey": "VUEMQFAVTGUVIC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1cccc(CCCI)c1"
},
"children": [
{
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"parentId": "cmisc0ata03h27qddyk430vxe",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100009991A1;0791;820868\",\"rsmi\":\"Cl[S:15]([CH3:16])(=[O:17])=[O:18].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[cH:9][c:10]([CH2:11][CH2:12][CH2:13][OH:14])[cH:19][cH:20][cH:21]1>ClCCl.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[cH:9][c:10]([CH2:11][CH2:12][CH2:13][O:14][S:15]([CH3:16])(=[O:17])=[O:18])[cH:19][cH:20][cH:21]1\"}",
"molecule": {
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"inchikey": "ILCJEJWGUSXGKM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1cccc(CCCOS(C)(=O)=O)c1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20100009991A1;0522;820848\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[cH:9][c:10]([CH2:11][CH2:12][CH2:13][OH:14])[cH:15][cH:16][cH:17]1>CC#N.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[cH:9][c:10]([CH2:11][CH2:12][CH2:13][OH:14])[cH:15][cH:16][cH:17]1\"}",
"molecule": {
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"inchikey": "ZZGYFELVHJVLKI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1cccc(CCCO)c1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CCOC(=O)CBr"
},
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},
{
"id": "cmisc0atb03h97qddg7r3q9aa",
"routeId": "cmisc0at903h07qddevjg66hj",
"moleculeId": "uhzgu1255yd92fszhzccof5w",
"parentId": "cmisc0atb03h67qdd0fncj9ct",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100009991A1;0859;820872\",\"rsmi\":\"CCO[C:2](=[O:1])[CH2:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][c:9]([OH:10])[cH:11]1>CC(C)C[AlH]CC(C)C.ClCCl.O=C(O)[C@H](O)[C@@H](O)C(=O)O.[K+].[Na+]>[OH:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][c:9]([OH:10])[cH:11]1\"}",
"molecule": {
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"inchikey": "TVQDIGAZKJXXLX-UHFFFAOYSA-N",
"smiles": "OCCCc1cccc(O)c1"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20100009991A1;0782;820866\",\"rsmi\":\"O[C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][c:10]([OH:11])[cH:12][cH:13][cH:14]1.[CH3:1][CH2:2][OH:3]>O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][c:10]([OH:11])[cH:12][cH:13][cH:14]1\"}",
"molecule": {
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"smiles": "CCOC(=O)CCc1cccc(O)c1"
},
"children": [
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"molecule": {
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"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
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{
"id": "cmisc0atb03hc7qddfq4fai2y",
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]
}
]
}
]
},
{
"id": "cmisc0atb03h77qdd6klfckek",
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
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{
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"smiles": "I"
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{
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}
]
}
}