Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC1Cc2cc(OCC(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
InChiKey
AQGIQEWWSOXMFF-UHFFFAOYSA-N
Route Content Hash
4bf93384b32be6f5b283285589d28aa41f1feca67258991cf7ad014947abed80
Route Signature
3846469e3808c7ee7001fa9ce8f8b7f3caa20037579e6a8a9c65bff5574235b6
Synthesis route with 10 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc04bb015q3oddlv0egzi2",
"signature": "3846469e3808c7ee7001fa9ce8f8b7f3caa20037579e6a8a9c65bff5574235b6",
"contentHash": "4bf93384b32be6f5b283285589d28aa41f1feca67258991cf7ad014947abed80",
"length": 10,
"isConvergent": false
},
"target": {
"id": "cmisc04bb015p3odd7l0u0jfz",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00017",
"moleculeId": "m0v9cgzbdzqkz97rzkmfa2k7",
"routeLength": 10,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "m0v9cgzbdzqkz97rzkmfa2k7",
"inchikey": "AQGIQEWWSOXMFF-UHFFFAOYSA-N",
"smiles": "CCC1Cc2cc(OCC(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc04bb015r3oddv6y73aw4",
"routeId": "cmisc04bb015q3oddlv0egzi2",
"moleculeId": "m0v9cgzbdzqkz97rzkmfa2k7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150210682A1;0864;1726788\",\"rsmi\":\"CC[O:25][C:23]([c:22]1[c:20](=[O:21])[cH:19][c:18]2[n:27]([cH:26]1)[CH:3]([CH2:2][CH3:1])[CH2:4][c:5]1[c:6]-2[cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]([CH3:15])[CH3:16])[cH:17]1)=[O:24]>CO.O.O.[Li]O>[CH3:1][CH2:2][CH:3]1[CH2:4][c:5]2[c:6]([cH:7][c:8]([O:9][CH3:10])[c:11]([O:12][CH2:13][CH:14]([CH3:15])[CH3:16])[cH:17]2)-[c:18]2[cH:19][c:20](=[O:21])[c:22]([C:23](=[O:24])[OH:25])[cH:26][n:27]21\"}",
"molecule": {
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"smiles": "CCC1Cc2cc(OCC(C)C)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150210682A1;0862;1726787\",\"rsmi\":\"Br[CH2:18][CH:19]([CH3:20])[CH3:21].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([OH:17])[c:22]([O:23][CH3:24])[cH:25]1)[CH2:26][CH:27]2[CH2:28][CH3:29]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([O:17][CH2:18][CH:19]([CH3:20])[CH3:21])[c:22]([O:23][CH3:24])[cH:25]1)[CH2:26][CH:27]2[CH2:28][CH3:29]\"}",
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"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCC(C)C)cc1CC2CC"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)CBr"
},
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},
{
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"metadata": "{\"ID\":\"US20150210682A1;0769;1726756\",\"rsmi\":\"c1ccc(C[O:17][c:16]2[cH:15][c:14]3[c:13]([cH:21][c:18]2[O:19][CH3:20])-[c:9]2[n:8]([cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:11](=[O:12])[cH:10]2)[CH:23]([CH2:24][CH3:25])[CH2:22]3)cc1>C1CCOC1.CO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([OH:17])[c:18]([O:19][CH3:20])[cH:21]1)[CH2:22][CH:23]2[CH2:24][CH3:25]\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(O)cc1CC2CC"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150210682A1;0760;1726754\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[CH:7][N:8]2[CH:9]([CH2:10][C:11]1=[O:12])[c:13]1[c:14]([cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:25]([O:26][CH3:27])[cH:28]1)[CH2:29][CH:30]2[CH2:31][CH3:32]>COCCOC.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:25]([O:26][CH3:27])[cH:28]1)[CH2:29][CH:30]2[CH2:31][CH3:32]\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCc3ccccc3)cc1CC2CC"
},
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"metadata": "{\"ID\":\"US20150210682A1;0758;1726753\",\"rsmi\":\"CCO[CH:7]=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[C:31]([CH3:30])=[O:32].[N:8]1=[CH:29][c:14]2[c:13]([cH:28][c:19]([O:20][CH2:21][c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[c:16]([O:17][CH3:18])[cH:15]2)[CH2:12][CH:9]1[CH2:10][CH3:11]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[CH:7][N:8]2[CH:9]([CH2:10][CH3:11])[CH2:12][c:13]3[c:14]([cH:15][c:16]([O:17][CH3:18])[c:19]([O:20][CH2:21][c:22]4[cH:23][cH:24][cH:25][cH:26][cH:27]4)[cH:28]3)[CH:29]2[CH2:30][C:31]1=[O:32]\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US20150210682A1;0756;1726752\",\"rsmi\":\"O=[CH:21][NH:22][CH:3]([CH2:2][CH3:1])[CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([O:17][CH3:18])[cH:19][cH:20]1>CC#N.O=P(Cl)(Cl)Cl>[CH3:1][CH2:2][CH:3]1[CH2:4][c:5]2[cH:6][c:7]([O:8][CH2:9][c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[c:16]([O:17][CH3:18])[cH:19][c:20]2[CH:21]=[N:22]1\"}",
"molecule": {
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}