Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1nn(-c2ccccc2)c(NC(=O)NCc2cc(COC)ccc2OC(F)(F)F)c1C
InChiKey
YODHGCBFSROMOH-UHFFFAOYSA-N
Route Signature
f944844393eb3541f6aa895c63192379ebdb3590a739283e3f01372f9b2003f9
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_d4f3687b02a9166be78f48d6",
"signature": "f944844393eb3541f6aa895c63192379ebdb3590a739283e3f01372f9b2003f9",
"contentHash": "685e8764539768ddea0990c83ddce79f7f29515db8d97744872785828bf94755",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_29ce100f91ec068a9d537ada",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-00221",
"moleculeId": "sa_c496d8b5654da80e3aaec5d3",
"smiles": "CNC(=O)c1nn(-c2ccccc2)c(NC(=O)NCc2cc(COC)ccc2OC(F)(F)F)c1C",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_c496d8b5654da80e3aaec5d3",
"inchikey": "YODHGCBFSROMOH-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1nn(-c2ccccc2)c(NC(=O)NCc2cc(COC)ccc2OC(F)(F)F)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9290",
"routeId": "sa_d4f3687b02a9166be78f48d6",
"moleculeId": "sa_c496d8b5654da80e3aaec5d3",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "YODHGCBFSROMOH-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1nn(-c2ccccc2)c(NC(=O)NCc2cc(COC)ccc2OC(F)(F)F)c1C"
},
"smiles": "CNC(=O)c1nn(-c2ccccc2)c(NC(=O)NCc2cc(COC)ccc2OC(F)(F)F)c1C",
"reactionStepId": "sa_b2bce8489ea04b47fb4a08d5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160272592A1;0972;1935895\",\"rsmi\":\"NCc1cc(C[O:17][CH3:16])ccc1C1CC1.[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([NH2:15])[c:34]1[CH3:35].[NH2:18][CH2:19][c:20]1[c:21]([O:22][C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][c:29]([CH2:30][O:31][CH3:32])[cH:33]1>>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([NH:15][C:16](=[O:17])[NH:18][CH2:19][c:20]2[c:21]([O:22][C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][c:29]([CH2:30][O:31][CH3:32])[cH:33]2)[c:34]1[CH3:35]\"},\"mapped_reaction_smiles\":\"NCc1cc(C[O:17][CH3:16])ccc1C1CC1.[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([NH2:15])[c:34]1[CH3:35].[NH2:18][CH2:19][c:20]1[c:21]([O:22][C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][c:29]([CH2:30][O:31][CH3:32])[cH:33]1>>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([NH:15][C:16](=[O:17])[NH:18][CH2:19][c:20]2[c:21]([O:22][C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][c:29]([CH2:30][O:31][CH3:32])[cH:33]2)[c:34]1[CH3:35]\"}",
"reactionStep": {
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"reactionHash": "860ebc49b4c43244b572f8f1a3a2c73ad699dbd007bedc6cb840fff6f7b74e02"
},
"children": [
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"isLeaf": true,
"molecule": {
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"inchikey": "BRSVJAIXGUXRBM-UHFFFAOYSA-N",
"smiles": "COCc1ccc(OC(F)(F)F)c(CN)c1"
},
"smiles": "COCc1ccc(OC(F)(F)F)c(CN)c1",
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"template": null,
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"children": []
},
{
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"inchikey": "MZYATDQJCOWPLU-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1nn(-c2ccccc2)c(N)c1C"
},
"smiles": "CNC(=O)c1nn(-c2ccccc2)c(N)c1C",
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"reactionStep": {
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"reactionHash": "ccad30baa44ec4a06d75379b0fdcda7737a9b364cd2d85283a6369b0eece3f68"
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"isLeaf": true,
"molecule": {
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"smiles": "CN"
},
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{
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"molecule": {
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"inchikey": "MMDSDLIMYXFOHZ-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)O)nn(-c2ccccc2)c1N"
},
"smiles": "Cc1c(C(=O)O)nn(-c2ccccc2)c1N",
"reactionStepId": "sa_0c848d68fd2451093f8fb126",
"template": null,
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"molecule": {
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"smiles": "CCOC(=O)c1nn(-c2ccccc2)c(N)c1C"
},
"smiles": "CCOC(=O)c1nn(-c2ccccc2)c(N)c1C",
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{
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"molecule": {
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"smiles": "COCc1ccc(C2CC2)c(CN)c1"
},
"smiles": "COCc1ccc(C2CC2)c(CN)c1",
"reactionStepId": "sa_14dddb7598025401ec459ba1",
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{
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{
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]
}
}