Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CCCc1ccccc1)NC(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1
InChiKey
WVDHLVMYPAZALQ-UHFFFAOYSA-N
Route Content Hash
cce9c9ef2a4c380c089c027a88256e1d996974072eef0880d9be9855ae740296
Route Signature
677a4ed476146d5f11b4be791f8a270363732bf413e3205c84d06c1c33d65478
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ay7040y7qddjrbs7ava",
"signature": "677a4ed476146d5f11b4be791f8a270363732bf413e3205c84d06c1c33d65478",
"contentHash": "cce9c9ef2a4c380c089c027a88256e1d996974072eef0880d9be9855ae740296",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0ay7040x7qddv4x3fe3o",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03023",
"moleculeId": "tdt93hvpd0seyrtxjy3pj7tf",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tdt93hvpd0seyrtxjy3pj7tf",
"inchikey": "WVDHLVMYPAZALQ-UHFFFAOYSA-N",
"smiles": "O=C(CCCc1ccccc1)NC(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ay8040z7qddkhodlalo",
"routeId": "cmisc0ay7040y7qddjrbs7ava",
"moleculeId": "tdt93hvpd0seyrtxjy3pj7tf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040127574A1;0912;168450\",\"rsmi\":\"O[C:2](=[O:1])[CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1.[NH2:12][CH:13]([CH2:14][c:15]1[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23][cH:24]1)[CH:25]([OH:26])[c:27]1[cH:28][cH:29][c:30]([F:31])[cH:32][cH:33]1>CC#N.CCN=C=NCCCN(C)C.Cl.O.On1nnc2ccccc21>[O:1]=[C:2]([CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[NH:12][CH:13]([CH2:14][c:15]1[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23][cH:24]1)[CH:25]([OH:26])[c:27]1[cH:28][cH:29][c:30]([F:31])[cH:32][cH:33]1\"}",
"molecule": {
"id": "tdt93hvpd0seyrtxjy3pj7tf",
"inchikey": "WVDHLVMYPAZALQ-UHFFFAOYSA-N",
"smiles": "O=C(CCCc1ccccc1)NC(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1"
},
"children": [
{
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"parentId": "cmisc0ay8040z7qddkhodlalo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040127574A1;0904;168446\",\"rsmi\":\"O=C1[NH:1][CH:2]([CH2:3][c:4]2[cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][cH:12][cH:13]2)[CH:14]([c:16]2[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]2)[O:15]1>CCO.[Na+].O>[NH2:1][CH:2]([CH2:3][c:4]1[cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][cH:12][cH:13]1)[CH:14]([OH:15])[c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "IGXNYXZOXWOYEP-UHFFFAOYSA-N",
"smiles": "NC(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20040127574A1;0902;168445\",\"rsmi\":\"O[C:2](=[O:1])[CH:4]([CH2:5][c:6]1[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]1)[CH:16]([c:17]1[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]1)[OH:24].[N-]=[N+]=[N:3]P(=O)(c1ccccc1)c1ccccc1>C1CCOC1.CCN(CC)CC.O>[O:1]=[C:2]1[NH:3][CH:4]([CH2:5][c:6]2[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]2)[CH:16]([c:17]2[cH:18][cH:19][c:20]([F:21])[cH:22][cH:23]2)[O:24]1\"}",
"molecule": {
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"inchikey": "IJNDUWONUZWQTK-UHFFFAOYSA-N",
"smiles": "O=C1NC(Cc2cccc(C(F)(F)F)c2)C(c2ccc(F)cc2)O1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20040127574A1;0900;168444\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH:4]([CH2:5][c:6]1[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]1)[CH:16]([OH:17])[c:18]1[cH:19][cH:20][c:21]([F:22])[cH:23][cH:24]1>CO.Cl.[Na+].O>[O:1]=[C:2]([OH:3])[CH:4]([CH2:5][c:6]1[cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]1)[CH:16]([OH:17])[c:18]1[cH:19][cH:20][c:21]([F:22])[cH:23][cH:24]1\"}",
"molecule": {
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"inchikey": "HQTZDDMHEMRURQ-UHFFFAOYSA-N",
"smiles": "O=C(O)C(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1"
},
"children": [
{
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"parentId": "cmisc0ay904137qddbbv9hdxx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040127574A1;0898;168443\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][cH:17]1)[C:18](=[O:19])[c:20]1[cH:21][cH:22][c:23]([F:24])[cH:25][cH:26]1>CCOCC.Cl.B.Cl.Cl.[Na+].[Zn+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][cH:17]1)[CH:18]([OH:19])[c:20]1[cH:21][cH:22][c:23]([F:24])[cH:25][cH:26]1\"}",
"molecule": {
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"inchikey": "UOIRANOCLWXUDT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1cccc(C(F)(F)F)c1)C(O)c1ccc(F)cc1"
},
"children": [
{
"id": "cmisc0ay904167qddkfc6al7g",
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"metadata": "{\"ID\":\"US20040127574A1;0896;168442\",\"rsmi\":\"Cl[CH2:7][c:8]1[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][cH:17]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:18](=[O:19])[c:20]1[cH:21][cH:22][c:23]([F:24])[cH:25][cH:26]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][c:8]1[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16][cH:17]1)[C:18](=[O:19])[c:20]1[cH:21][cH:22][c:23]([F:24])[cH:25][cH:26]1\"}",
"molecule": {
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"smiles": "CCOC(=O)C(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20040127574A1;0437;168347\",\"rsmi\":\"CCO[C:4]([O:3][CH2:2][CH3:1])=[O:5].[CH3:6][C:7](=[O:8])[c:9]1[cH:10][cH:11][c:12]([F:13])[cH:14][cH:15]1>CCO.Cl.O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[c:9]1[cH:10][cH:11][c:12]([F:13])[cH:14][cH:15]1\"}",
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{
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{
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{
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"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
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},
{
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}
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}
}