Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC1=C(OC)C(=O)C(Cc2cccc(C(=O)O)c2O)=C(C)C1=O
InChiKey
VGQIDQJWDAJEBV-UHFFFAOYSA-N
Route Content Hash
ab9ffe8f8f65db3f1c00f39448ee5f600ca6ba6bd77ffa3f616b10ddbecd2d72
Route Signature
36b9148694135ff7ea5eb27cdc88ee5d431076e4740ad7189ce1d021c0f8212f
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": "cmisc0ayn04347qddd5510nyq",
"signature": "36b9148694135ff7ea5eb27cdc88ee5d431076e4740ad7189ce1d021c0f8212f",
"contentHash": "ab9ffe8f8f65db3f1c00f39448ee5f600ca6ba6bd77ffa3f616b10ddbecd2d72",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0ayn04337qddhtegyww5",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00054",
"moleculeId": "bkbqze3m5bs6jvjm6ahr0kfw",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bkbqze3m5bs6jvjm6ahr0kfw",
"inchikey": "VGQIDQJWDAJEBV-UHFFFAOYSA-N",
"smiles": "COC1=C(OC)C(=O)C(Cc2cccc(C(=O)O)c2O)=C(C)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ayo04357qddn45q7sdo",
"routeId": "cmisc0ayn04347qddd5510nyq",
"moleculeId": "bkbqze3m5bs6jvjm6ahr0kfw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07064124B2;0395;727847\",\"rsmi\":\"CC(=O)[O:20][c:19]1[c:11]([CH2:10][C:9]2=[C:21]([CH3:22])[C:23](=[O:24])[C:3]([O:2][CH3:1])=[C:4]([O:5][CH3:6])[C:7]2=[O:8])[cH:12][cH:13][cH:14][c:15]1[C:16](=[O:17])[OH:18]>CO.O.O=C(O)O.[Na+]>[CH3:1][O:2][C:3]1=[C:4]([O:5][CH3:6])[C:7](=[O:8])[C:9]([CH2:10][c:11]2[cH:12][cH:13][cH:14][c:15]([C:16](=[O:17])[OH:18])[c:19]2[OH:20])=[C:21]([CH3:22])[C:23]1=[O:24]\"}",
"molecule": {
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"smiles": "COC1=C(OC)C(=O)C(Cc2cccc(C(=O)O)c2O)=C(C)C1=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US07064124B2;0392;727844\",\"rsmi\":\"C[O:8][c:7]1[c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[c:26]([O:27]C)[c:24]([CH3:25])[c:9]1[CH2:10][c:11]1[cH:12][cH:13][cH:14][c:15]([C:16](=[O:17])[OH:18])[c:19]1[O:20][C:21]([CH3:22])=[O:23]>CC#N.O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.[Ce+4].N.N>[CH3:1][O:2][C:3]1=[C:4]([O:5][CH3:6])[C:7](=[O:8])[C:9]([CH2:10][c:11]2[cH:12][cH:13][cH:14][c:15]([C:16](=[O:17])[OH:18])[c:19]2[O:20][C:21]([CH3:22])=[O:23])=[C:24]([CH3:25])[C:26]1=[O:27]\"}",
"molecule": {
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"smiles": "COC1=C(OC)C(=O)C(Cc2cccc(C(=O)O)c2OC(C)=O)=C(C)C1=O"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07064124B2;0359;727813\",\"rsmi\":\"CC(=O)O[C:25]([CH3:26])=[O:27].[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([O:8][CH3:9])[c:10]([O:11][CH3:12])[c:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][c:19]([C:20](=[O:21])[OH:22])[c:23]2[OH:24])[c:28]1[CH3:29]>O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([O:8][CH3:9])[c:10]([O:11][CH3:12])[c:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][c:19]([C:20](=[O:21])[OH:22])[c:23]2[O:24][C:25]([CH3:26])=[O:27])[c:28]1[CH3:29]\"}",
"molecule": {
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"inchikey": "USUBYUSHEMVKEM-UHFFFAOYSA-N",
"smiles": "COc1c(C)c(Cc2cccc(C(=O)O)c2OC(C)=O)c(OC)c(OC)c1OC"
},
"children": [
{
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"molecule": {
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"smiles": "CC(=O)OC(C)=O"
},
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},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07064124B2;0356;727810\",\"rsmi\":\"c1ccc(C[O:24][c:23]2[c:15]([CH2:14][c:13]3[c:10]([O:11][CH3:12])[c:7]([O:8][CH3:9])[c:4]([O:5][CH3:6])[c:3]([O:2][CH3:1])[c:25]3[CH3:26])[cH:16][cH:17][cH:18][c:19]2[C:20](=[O:21])[OH:22])cc1>CCO.[H][H].[Pd]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([O:8][CH3:9])[c:10]([O:11][CH3:12])[c:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][c:19]([C:20](=[O:21])[OH:22])[c:23]2[OH:24])[c:25]1[CH3:26]\"}",
"molecule": {
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"inchikey": "MZKNYUAXIANRGS-UHFFFAOYSA-N",
"smiles": "COc1c(C)c(Cc2cccc(C(=O)O)c2O)c(OC)c(OC)c1OC"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US07064124B2;0349;727803\",\"rsmi\":\"O=P(O)(O)[OH:22].[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([O:8][CH3:9])[c:10]([O:11][CH3:12])[c:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][c:19]([CH:20]=[O:21])[c:23]2[O:24][CH2:25][c:26]2[cH:27][cH:28][cH:29][cH:30][cH:31]2)[c:32]1[CH3:33]>CC#N.O.OO.[Na+].[Na+].[O-][Cl+]O>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([O:8][CH3:9])[c:10]([O:11][CH3:12])[c:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][c:19]([C:20](=[O:21])[OH:22])[c:23]2[O:24][CH2:25][c:26]2[cH:27][cH:28][cH:29][cH:30][cH:31]2)[c:32]1[CH3:33]\"}",
"molecule": {
"id": "c4bq5t6vxgd8dr0bcehbumvd",
"inchikey": "IPTFKCICXYCCBP-UHFFFAOYSA-N",
"smiles": "COc1c(C)c(Cc2cccc(C(=O)O)c2OCc2ccccc2)c(OC)c(OC)c1OC"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US07064124B2;0343;727797\",\"rsmi\":\"Br[CH2:24][c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1.[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([O:8][CH3:9])[c:10]([O:11][CH3:12])[c:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][c:19]([CH:20]=[O:21])[c:22]2[OH:23])[c:31]1[CH3:32]>CC(C)=O.O=C(O)O.[Na+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([O:8][CH3:9])[c:10]([O:11][CH3:12])[c:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][c:19]([CH:20]=[O:21])[c:22]2[O:23][CH2:24][c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[c:31]1[CH3:32]\"}",
"molecule": {
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},
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"molecule": {
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{
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"metadata": "{\"ID\":\"US07064124B2;0339;727793\",\"rsmi\":\"O[C:20](C(F)(F)F)=[O:21].[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([O:8][CH3:9])[c:10]([O:11][CH3:12])[c:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:22]2[OH:23])[c:24]1[CH3:25]>C1N2CN3CN1CN(C2)C3>[CH3:1][O:2][c:3]1[c:4]([O:5][CH3:6])[c:7]([O:8][CH3:9])[c:10]([O:11][CH3:12])[c:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][c:19]([CH:20]=[O:21])[c:22]2[OH:23])[c:24]1[CH3:25]\"}",
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{
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{
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}
]
}
]
}
}