Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCn1nc(-c2ccc(O)cc2)c2cccc(C)c21
InChiKey
QIOSIEYOWAWSOL-UHFFFAOYSA-N
Route Content Hash
94f5a5c4a685030f043ab69a4a16b5e29ad5403da4cc75dd24ed3f031f501e62
Route Signature
cb113e5e8c3fedf32f33845c797be09e12f933f7d224887da97b999d71c9e370
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00cp02o419dd37o16yxk",
"signature": "cb113e5e8c3fedf32f33845c797be09e12f933f7d224887da97b999d71c9e370",
"contentHash": "94f5a5c4a685030f043ab69a4a16b5e29ad5403da4cc75dd24ed3f031f501e62",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d4901pga8dddenv8yfe",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03619",
"moleculeId": "fql2pb3i0b01cr2wm4htq34z",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fql2pb3i0b01cr2wm4htq34z",
"inchikey": "QIOSIEYOWAWSOL-UHFFFAOYSA-N",
"smiles": "CCCCCn1nc(-c2ccc(O)cc2)c2cccc(C)c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00cq02o519dd186h12qs",
"routeId": "cmisc00cp02o419dd37o16yxk",
"moleculeId": "fql2pb3i0b01cr2wm4htq34z",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070225349A1;0260;500335\",\"rsmi\":\"C[O:13][c:12]1[cH:11][cH:10][c:9](-[c:8]2[n:7][n:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[c:22]3[c:16]2[cH:17][cH:18][cH:19][c:20]3[CH3:21])[cH:15][cH:14]1>BrB(Br)Br.C1=CCCCC1>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[n:7][c:8](-[c:9]2[cH:10][cH:11][c:12]([OH:13])[cH:14][cH:15]2)[c:16]2[cH:17][cH:18][cH:19][c:20]([CH3:21])[c:22]12\"}",
"molecule": {
"id": "fql2pb3i0b01cr2wm4htq34z",
"inchikey": "QIOSIEYOWAWSOL-UHFFFAOYSA-N",
"smiles": "CCCCCn1nc(-c2ccc(O)cc2)c2cccc(C)c21"
},
"children": [
{
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"parentId": "cmisc00cq02o519dd186h12qs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070225349A1;0258;500334\",\"rsmi\":\"I[CH2:5][CH2:4][CH2:3][CH2:2][CH3:1].[nH:6]1[n:7][c:8](-[c:9]2[cH:10][cH:11][c:12]([O:13][CH3:14])[cH:15][cH:16]2)[c:17]2[cH:18][cH:19][cH:20][c:21]([CH3:22])[c:23]12>[HH].[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][n:6]1[n:7][c:8](-[c:9]2[cH:10][cH:11][c:12]([O:13][CH3:14])[cH:15][cH:16]2)[c:17]2[cH:18][cH:19][cH:20][c:21]([CH3:22])[c:23]12\"}",
"molecule": {
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"inchikey": "OKAPBBCMLKVQHX-UHFFFAOYSA-N",
"smiles": "CCCCCn1nc(-c2ccc(OC)cc2)c2cccc(C)c21"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "BLXSFCHWMBESKV-UHFFFAOYSA-N",
"smiles": "CCCCCI"
},
"children": []
},
{
"id": "cmisc00cq02o819ddxmq7wie6",
"routeId": "cmisc00cp02o419dd37o16yxk",
"moleculeId": "r8ae7231lqvqo59u4c22dzpy",
"parentId": "cmisc00cq02o619ddenctswuj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070225349A1;0232;500323\",\"rsmi\":\"O=[C:7]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]1)[c:16]1[c:10](F)[c:11]([CH3:12])[cH:13][cH:14][cH:15]1.[NH2:8][NH2:9]>CN(C)c1ccncc1.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][nH:9][c:10]3[c:11]([CH3:12])[cH:13][cH:14][cH:15][c:16]23)[cH:17][cH:18]1\"}",
"molecule": {
"id": "r8ae7231lqvqo59u4c22dzpy",
"inchikey": "UWBSZPSMLLDATP-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2n[nH]c3c(C)cccc23)cc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070225349A1;0127;500285\",\"rsmi\":\"Br[Mg][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]1.CON(C)[C:7](=[O:8])[c:9]1[c:10]([F:11])[c:12]([CH3:13])[cH:14][cH:15][cH:16]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[c:9]2[c:10]([F:11])[c:12]([CH3:13])[cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "DCPIDWQQYQXOSD-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)c2cccc(C)c2F)cc1"
},
"children": [
{
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"parentId": "cmisc00cr02o919dd2uqifk4e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070225349A1;0125;500284\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[c:8]([F:9])[c:10]([CH3:11])[cH:12][cH:13][cH:14]1.[CH3:1][O:2][NH:3][CH3:4]>Cl.O=C(Cl)C(=O)Cl.c1ccncc1>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[c:7]1[c:8]([F:9])[c:10]([CH3:11])[cH:12][cH:13][cH:14]1\"}",
"molecule": {
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"inchikey": "NXJPYKFQUQPACN-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)c1cccc(C)c1F"
},
"children": [
{
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"molecule": {
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"inchikey": "KRKPYFLIYNGWTE-UHFFFAOYSA-N",
"smiles": "CNOC"
},
"children": []
},
{
"id": "cmisc00cr02oe19ddtfptnc6s",
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"molecule": {
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"inchikey": "DGNAETGARNTCIL-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C(=O)O)c1F"
},
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}
]
},
{
"id": "cmisc00cr02oc19ddhltv1q05",
"routeId": "cmisc00cp02o419dd37o16yxk",
"moleculeId": "ys52oygs6x7f00xdmv3pyw8m",
"parentId": "cmisc00cr02o919dd2uqifk4e",
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"reactionHash": null,
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"molecule": {
"id": "ys52oygs6x7f00xdmv3pyw8m",
"inchikey": "JKXAZEXIOPFJSC-UHFFFAOYSA-M",
"smiles": "COC1=CC=C=C[CH]1[Mg][Br]"
},
"children": []
}
]
},
{
"id": "cmisc00cr02oa19dd2fifi535",
"routeId": "cmisc00cp02o419dd37o16yxk",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc00cq02o819ddxmq7wie6",
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"molecule": {
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"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
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}
]
}
]
}
]
}
}