Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1nc(-c2ccc3c(c2)NCCC3)ccc1OCCOc1ccccc1
InChiKey
WANCVFFMAWXYSP-UHFFFAOYSA-N
Route Content Hash
aa82fc3f5daeaa187d02d1192babe613907e60d183036a2b018af5ae0000a656
Route Signature
98ece47f18eed13de55819124a4b9e9795b450c570fa30e3db1a3ca6eee2607e
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": "cmisbzwvb00q3zfddvua8drjt",
"signature": "98ece47f18eed13de55819124a4b9e9795b450c570fa30e3db1a3ca6eee2607e",
"contentHash": "aa82fc3f5daeaa187d02d1192babe613907e60d183036a2b018af5ae0000a656",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fub00unboddzkn8kwzk",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02289",
"moleculeId": "kody3a702yrijzxf0uwhjez7",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "kody3a702yrijzxf0uwhjez7",
"inchikey": "WANCVFFMAWXYSP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(-c2ccc3c(c2)NCCC3)ccc1OCCOc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 6
},
"rootNode": {
"id": "cmisbzwvb00q4zfdd1aupbyl6",
"routeId": "cmisbzwvb00q3zfddvua8drjt",
"moleculeId": "kody3a702yrijzxf0uwhjez7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140005190A1;0334;1468334\",\"rsmi\":\"Br[c:7]1[n:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[c:20]([O:21][CH2:22][CH2:23][O:24][c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[cH:19][cH:18]1.CC1(C)OB([c:8]2[cH:9][cH:10][c:11]3[c:16]([cH:17]2)[NH:15][CH2:14][CH2:13][CH2:12]3)OC1(C)C>C1COCCO1.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=C(O)O.Br.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7](-[c:8]2[cH:9][cH:10][c:11]3[c:16]([cH:17]2)[NH:15][CH2:14][CH2:13][CH2:12]3)[cH:18][cH:19][c:20]1[O:21][CH2:22][CH2:23][O:24][c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "kody3a702yrijzxf0uwhjez7",
"inchikey": "WANCVFFMAWXYSP-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(-c2ccc3c(c2)NCCC3)ccc1OCCOc1ccccc1"
},
"children": [
{
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"moleculeId": "hw8b6pe17ls0qj4il1a0jwyt",
"parentId": "cmisbzwvb00q4zfdd1aupbyl6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140005190A1;0332;1468333\",\"rsmi\":\"Br[c:6]1[cH:7][cH:8][c:9]2[c:14]([cH:15]1)[NH:13][CH2:12][CH2:11][CH2:10]2.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:17]([CH3:18])([CH3:19])[O:16]2)OC1(C)C>C1COCCO1.CC(=O)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CCOC(C)=O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[K+].[Pd].[Pd]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]3[c:14]([cH:15]2)[NH:13][CH2:12][CH2:11][CH2:10]3)[O:16][C:17]1([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "hw8b6pe17ls0qj4il1a0jwyt",
"inchikey": "GIWFSESZFIZJQP-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3c(c2)NCCC3)OC1(C)C"
},
"children": [
{
"id": "cmisbzwvc00q7zfddswew82em",
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"moleculeId": "zsp5cyvov65p42rxhqjetxaj",
"parentId": "cmisbzwvb00q5zfdd7jr7wq9o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zsp5cyvov65p42rxhqjetxaj",
"inchikey": "DRVWZEWZXCZNAR-UHFFFAOYSA-N",
"smiles": "Brc1ccc2c(c1)NCCC2"
},
"children": []
},
{
"id": "cmisbzwvc00q8zfddrdxegffw",
"routeId": "cmisbzwvb00q3zfddvua8drjt",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzwvb00q5zfdd7jr7wq9o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
}
]
},
{
"id": "cmisbzwvb00q6zfddbuj7mmrx",
"routeId": "cmisbzwvb00q3zfddvua8drjt",
"moleculeId": "gekjjppinr54fanx5pr69jd8",
"parentId": "cmisbzwvb00q4zfdd1aupbyl6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140005190A1;0330;1468332\",\"rsmi\":\"O[CH2:13][CH2:14][O:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[cH:9][cH:10][c:11]1[OH:12]>CC(C)OC(=O)/N=N/C(=O)OC(C)C.ClCCl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[cH:9][cH:10][c:11]1[O:12][CH2:13][CH2:14][O:15][c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "gekjjppinr54fanx5pr69jd8",
"inchikey": "SXCJQGMKKHRILL-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(Br)ccc1OCCOc1ccccc1"
},
"children": [
{
"id": "cmisbzwvc00q9zfdd00y9oufd",
"routeId": "cmisbzwvb00q3zfddvua8drjt",
"moleculeId": "i0jdp1asl3eanzlkt2qjhky4",
"parentId": "cmisbzwvb00q6zfddbuj7mmrx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140005190A1;0319;1468328\",\"rsmi\":\"Br[Br:8].[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][cH:7][cH:9][cH:10][c:11]1[OH:12]>O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][c:7]([Br:8])[cH:9][cH:10][c:11]1[OH:12]\"}",
"molecule": {
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"inchikey": "UGFPNFKMYRHGBG-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nc(Br)ccc1O"
},
"children": [
{
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"molecule": {
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"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
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},
{
"id": "cmisbzwvc00qczfddngx7fk48",
"routeId": "cmisbzwvb00q3zfddvua8drjt",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140005190A1;0317;1468327\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[n:6][cH:7][cH:8][cH:9][c:10]1[OH:11].[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][cH:7][cH:8][cH:9][c:10]1[OH:11]\"}",
"molecule": {
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"inchikey": "MHKKUZDJUGIOBC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ncccc1O"
},
"children": [
{
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"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
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},
{
"id": "cmisbzwvc00qezfddrt2pajhz",
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"metadata": null,
"molecule": {
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"inchikey": "BRARRAHGNDUELT-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ncccc1O"
},
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}
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}
]
},
{
"id": "cmisbzwvc00qazfddejqo8k28",
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"molecule": {
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"smiles": "OCCOc1ccccc1"
},
"children": []
}
]
}
]
}
}