Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)NCC(C)(C)O)S3)[nH]c12
InChiKey
UFEHBOZFLDKNJL-UHFFFAOYSA-N
Route Content Hash
09e6edaddbfbd4f49424bf1d848f2c9241492be0125eb640549092c8d45094e3
Route Signature
884870c5e7f95de112be26fd3ea988b7c2fe18ad9f88309902b45e56131680b2
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0410004b3oddmmjs8i2l",
"signature": "884870c5e7f95de112be26fd3ea988b7c2fe18ad9f88309902b45e56131680b2",
"contentHash": "09e6edaddbfbd4f49424bf1d848f2c9241492be0125eb640549092c8d45094e3",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc0410004a3odday08uzyo",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00031",
"moleculeId": "g3hdupk73ob2l8kpw93v66yf",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "g3hdupk73ob2l8kpw93v66yf",
"inchikey": "UFEHBOZFLDKNJL-UHFFFAOYSA-N",
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)NCC(C)(C)O)S3)[nH]c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0411004c3odd2zplapq0",
"routeId": "cmisc0410004b3oddmmjs8i2l",
"moleculeId": "g3hdupk73ob2l8kpw93v66yf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08673942B2;1308;1436415\",\"rsmi\":\"O[C:12]([CH2:11][CH:10]1[CH2:9][N:8]=[C:7]([c:6]2[nH:5][c:4]3[c:3]([O:2][CH3:1])[cH:36][c:24]([O:25][c:26]4[cH:27][cH:28][c:29]([S:30]([CH3:31])(=[O:32])=[O:33])[n:34][cH:35]4)[cH:23][c:22]3[cH:21]2)[S:20]1)=[O:13].[NH2:14][CH2:15][C:16]([CH3:17])([CH3:18])[OH:19]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.On1nnc2ccccc21>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7]3=[N:8][CH2:9][CH:10]([CH2:11][C:12](=[O:13])[NH:14][CH2:15][C:16]([CH3:17])([CH3:18])[OH:19])[S:20]3)[cH:21][c:22]2[cH:23][c:24]([O:25][c:26]2[cH:27][cH:28][c:29]([S:30]([CH3:31])(=[O:32])=[O:33])[n:34][cH:35]2)[cH:36]1\"}",
"molecule": {
"id": "g3hdupk73ob2l8kpw93v66yf",
"inchikey": "UFEHBOZFLDKNJL-UHFFFAOYSA-N",
"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CC(=O)NCC(C)(C)O)S3)[nH]c12"
},
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{
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"isLeaf": true,
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"molecule": {
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"smiles": "CC(C)(O)CN"
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},
{
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"metadata": "{\"ID\":\"US08673942B2;1198;1436383\",\"rsmi\":\"CC[O:14][C:12]([CH2:11][CH:10]1[CH2:9][N:8]=[C:7]([c:6]2[nH:5][c:4]3[c:3]([O:2][CH3:1])[cH:31][c:19]([O:20][c:21]4[cH:22][cH:23][c:24]([S:25]([CH3:26])(=[O:27])=[O:28])[n:29][cH:30]4)[cH:18][c:17]3[cH:16]2)[S:15]1)=[O:13]>C1CCOC1.CCO.[Na+].O>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7]3=[N:8][CH2:9][CH:10]([CH2:11][C:12](=[O:13])[OH:14])[S:15]3)[cH:16][c:17]2[cH:18][c:19]([O:20][c:21]2[cH:22][cH:23][c:24]([S:25]([CH3:26])(=[O:27])=[O:28])[n:29][cH:30]2)[cH:31]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US08673942B2;1195;1436382\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH3:8].[NH2:9][C:10]([c:11]1[cH:12][c:13]2[cH:14][c:15]([O:16][c:17]3[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[n:25][cH:26]3)[cH:27][c:28]([O:29][CH3:30])[c:31]2[nH:32]1)=[S:33]>C1CCOC1.CCCCP(CCCC)CCCC>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[CH2:8][N:9]=[C:10]([c:11]2[cH:12][c:13]3[cH:14][c:15]([O:16][c:17]4[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[n:25][cH:26]4)[cH:27][c:28]([O:29][CH3:30])[c:31]3[nH:32]2)[S:33]1\"}",
"molecule": {
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"smiles": "CCOC(=O)CC1CN=C(c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)cc(OC)c3[nH]2)S1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CC#CC(=O)OCC"
},
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},
{
"id": "cmisc0412004h3odduws88g19",
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"metadata": "{\"ID\":\"US08673942B2;1002;1436301\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:9])S2)cc1.O=[C:7]([c:6]1[nH:5][c:4]2[c:3]([O:2][CH3:1])[cH:25][c:13]([O:14][c:15]3[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]3)[cH:12][c:11]2[cH:10]1)[NH2:8]>C1CCOC1>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7]([NH2:8])=[S:9])[cH:10][c:11]2[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]2)[cH:25]1\"}",
"molecule": {
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"smiles": "COc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=S)[nH]c12"
},
"children": [
{
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"metadata": "{\"ID\":\"US08673942B2;1000;1436300\",\"rsmi\":\"O[C:7]([c:6]1[nH:5][c:4]2[c:3]([O:2][CH3:1])[cH:25][c:13]([O:14][c:15]3[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]3)[cH:12][c:11]2[cH:10]1)=[O:9].[NH3:8]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.On1nnc2ccccc21.O>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7]([NH2:8])=[O:9])[cH:10][c:11]2[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]2)[cH:25]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US08673942B2;0998;1436299\",\"rsmi\":\"C[O:9][C:7]([c:6]1[nH:5][c:4]2[c:3]([O:2][CH3:1])[cH:25][c:13]([O:14][c:15]3[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]3)[cH:12][c:11]2[cH:10]1)=[O:8]>C1CCOC1.CO.[Na+].O>[CH3:1][O:2][c:3]1[c:4]2[nH:5][c:6]([C:7](=[O:8])[OH:9])[cH:10][c:11]2[cH:12][c:13]([O:14][c:15]2[cH:16][cH:17][c:18]([S:19]([CH3:20])(=[O:21])=[O:22])[n:23][cH:24]2)[cH:25]1\"}",
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"metadata": "{\"ID\":\"US08673942B2;0996;1436298\",\"rsmi\":\"O[CH3:24].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[cH:8][c:9]([O:10][c:11]3[cH:12][cH:13][c:14]([S:15]([CH3:16])(=[O:17])=[O:18])[n:19][cH:20]3)[cH:21][c:22]([OH:23])[c:25]2[nH:26]1>CCOC(C)=O.Cl.O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[cH:8][c:9]([O:10][c:11]3[cH:12][cH:13][c:14]([S:15]([CH3:16])(=[O:17])=[O:18])[n:19][cH:20]3)[cH:21][c:22]([O:23][CH3:24])[c:25]2[nH:26]1\"}",
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{
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{
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{
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}