Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(C(=CC2CCN(CCCCCCCCc3cccnc3)CC2)c2cccc(OC)c2)c1
InChiKey
AFCRADMZNNSCGT-UHFFFAOYSA-N
Route Content Hash
1d0de32b82c5ffcbaca4eb4b07727f867100ddb5733ce0aeecde16b5ab6e9ec2
Route Signature
e5c9749f88058a230a66727586a1656c6fb653bb605d03289e6c14a6650e1118
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": "cmisc082501y55iddmqolm1ev",
"signature": "e5c9749f88058a230a66727586a1656c6fb653bb605d03289e6c14a6650e1118",
"contentHash": "1d0de32b82c5ffcbaca4eb4b07727f867100ddb5733ce0aeecde16b5ab6e9ec2",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc082401y45iddf2ifud1s",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06179",
"moleculeId": "ko4jv18tdmcomr987a29amcd",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ko4jv18tdmcomr987a29amcd",
"inchikey": "AFCRADMZNNSCGT-UHFFFAOYSA-N",
"smiles": "COc1cccc(C(=CC2CCN(CCCCCCCCc3cccnc3)CC2)c2cccc(OC)c2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc082501y65idd068awjn1",
"routeId": "cmisc082501y55iddmqolm1ev",
"moleculeId": "ko4jv18tdmcomr987a29amcd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04632925;;153926\",\"rsmi\":\"Cl[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][c:22]1[cH:23][cH:24][cH:25][n:26][cH:27]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[CH:9][CH:10]2[CH2:11][CH2:12][NH:13][CH2:28][CH2:29]2)[c:30]2[cH:31][c:32]([O:33][CH3:34])[cH:35][cH:36][cH:37]2)[cH:38]1>CN(C)C=O.O=C(O)O.I.[Na+].[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[CH:9][CH:10]2[CH2:11][CH2:12][N:13]([CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][c:22]3[cH:23][cH:24][cH:25][n:26][cH:27]3)[CH2:28][CH2:29]2)[c:30]2[cH:31][c:32]([O:33][CH3:34])[cH:35][cH:36][cH:37]2)[cH:38]1\"}",
"molecule": {
"id": "ko4jv18tdmcomr987a29amcd",
"inchikey": "AFCRADMZNNSCGT-UHFFFAOYSA-N",
"smiles": "COc1cccc(C(=CC2CCN(CCCCCCCCc3cccnc3)CC2)c2cccc(OC)c2)c1"
},
"children": [
{
"id": "cmisc082501y75iddxwyrtb85",
"routeId": "cmisc082501y55iddmqolm1ev",
"moleculeId": "xxwkaum5b66onwahz6f1kjhs",
"parentId": "cmisc082501y65idd068awjn1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04632925;;153925\",\"rsmi\":\"O[C:8]([c:7]1[cH:6][cH:5][cH:4][c:3]([O:2][CH3:1])[cH:24]1)([CH2:9][CH:10]1[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]1)[c:16]1[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22][cH:23]1>O=C(O)C(F)(F)F>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[CH:9][CH:10]2[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]2)[c:16]2[cH:17][c:18]([O:19][CH3:20])[cH:21][cH:22][cH:23]2)[cH:24]1\"}",
"molecule": {
"id": "xxwkaum5b66onwahz6f1kjhs",
"inchikey": "OMNBYAJHQNQJSV-UHFFFAOYSA-N",
"smiles": "COc1cccc(C(=CC2CCNCC2)c2cccc(OC)c2)c1"
},
"children": [
{
"id": "cmisc082601y95iddf179quxt",
"routeId": "cmisc082501y55iddmqolm1ev",
"moleculeId": "ue45ublbjlz1c2dtg4t04wwu",
"parentId": "cmisc082501y75iddxwyrtb85",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04632925;;153924\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8]([OH:9])([CH2:10][c:11]2[cH:12][cH:13][n:14][cH:15][cH:16]2)[c:17]2[cH:18][c:19]([O:20][CH3:21])[cH:22][cH:23][cH:24]2)[cH:25]1>CC(=O)O.O=[Pt].[H][H]>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8]([OH:9])([CH2:10][CH:11]2[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]2)[c:17]2[cH:18][c:19]([O:20][CH3:21])[cH:22][cH:23][cH:24]2)[cH:25]1\"}",
"molecule": {
"id": "ue45ublbjlz1c2dtg4t04wwu",
"inchikey": "CBFBFEIEHRSFSX-UHFFFAOYSA-N",
"smiles": "COc1cccc(C(O)(CC2CCNCC2)c2cccc(OC)c2)c1"
},
"children": [
{
"id": "cmisc082601yc5iddc1f5jwl8",
"routeId": "cmisc082501y55iddmqolm1ev",
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"parentId": "cmisc082601y95iddf179quxt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04632925;;153923\",\"rsmi\":\"[CH3:10][c:11]1[cH:12][cH:13][n:14][cH:15][cH:16]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[c:17]2[cH:18][c:19]([O:20][CH3:21])[cH:22][cH:23][cH:24]2)[cH:25]1>C1CCOC1.[Li]c1ccccc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8]([OH:9])([CH2:10][c:11]2[cH:12][cH:13][n:14][cH:15][cH:16]2)[c:17]2[cH:18][c:19]([O:20][CH3:21])[cH:22][cH:23][cH:24]2)[cH:25]1\"}",
"molecule": {
"id": "ds93tvuy1uqf6dj37hfh7lt1",
"inchikey": "INQDUUCFHYXMKG-UHFFFAOYSA-N",
"smiles": "COc1cccc(C(O)(Cc2ccncc2)c2cccc(OC)c2)c1"
},
"children": [
{
"id": "cmisc082601yd5idd0o5l8c10",
"routeId": "cmisc082501y55iddmqolm1ev",
"moleculeId": "gb5iol9egar8pi1si2z1u7bm",
"parentId": "cmisc082601yc5iddc1f5jwl8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gb5iol9egar8pi1si2z1u7bm",
"inchikey": "CRMSZGRTWXOBKL-UHFFFAOYSA-N",
"smiles": "COc1cccc(C(=O)c2cccc(OC)c2)c1"
},
"children": []
},
{
"id": "cmisc082601ye5idd8pl384e0",
"routeId": "cmisc082501y55iddmqolm1ev",
"moleculeId": "njfquuly2ci1e1ec220jr61v",
"parentId": "cmisc082601yc5iddc1f5jwl8",
"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "FKNQCJSGGFJEIZ-UHFFFAOYSA-N",
"smiles": "Cc1ccncc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc082601y85idd72jadybe",
"routeId": "cmisc082501y55iddmqolm1ev",
"moleculeId": "gs5km8l96grb6nvf64yb9lea",
"parentId": "cmisc082501y65idd068awjn1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US04632925;;153920\",\"rsmi\":\"O=S(Cl)[Cl:1].O[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][c:10]1[cH:11][cH:12][cH:13][n:14][cH:15]1>ClCCl>[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][c:10]1[cH:11][cH:12][cH:13][n:14][cH:15]1\"}",
"molecule": {
"id": "gs5km8l96grb6nvf64yb9lea",
"inchikey": "KDGISVFKXDIFCO-UHFFFAOYSA-N",
"smiles": "ClCCCCCCCCc1cccnc1"
},
"children": [
{
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"molecule": {
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"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
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},
{
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"molecule": {
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"smiles": "OCCCCCCCCc1cccnc1"
},
"children": []
}
]
}
]
}
}