Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)NOC1CCCCO1)CC(C)C
InChiKey
YYRSQNXFTZXXGE-ZDOMSUIMSA-N
Route Content Hash
d8da75cd3f866117eda0c73d53e1ffe33d83e06b1139957120c6fae018efe475
Route Signature
f4c576685b059455c6d0fee15a68058c273ed85d93eaafd311f6bc60ca720975
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc089z02t55idd5lsryiba",
"signature": "f4c576685b059455c6d0fee15a68058c273ed85d93eaafd311f6bc60ca720975",
"contentHash": "d8da75cd3f866117eda0c73d53e1ffe33d83e06b1139957120c6fae018efe475",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc089z02t45idd3v7e7si1",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00354",
"moleculeId": "rpwv4b35w99dubqeoaatw9vy",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "rpwv4b35w99dubqeoaatw9vy",
"inchikey": "YYRSQNXFTZXXGE-ZDOMSUIMSA-N",
"smiles": "CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)NOC1CCCCO1)CC(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08a002t65idd3ro6xzy4",
"routeId": "cmisc089z02t55idd5lsryiba",
"moleculeId": "rpwv4b35w99dubqeoaatw9vy",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070049518A1;0151;435294\",\"rsmi\":\"O[C:19]([CH2:18][C@@H:17]([C:15]([NH:14][C@H:5]([C:3]([NH:2][CH3:1])=[O:4])[CH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)=[O:16])[CH2:29][CH:30]([CH3:31])[CH3:32])=[O:20].[NH2:21][O:22][CH:23]1[CH2:24][CH2:25][CH2:26][CH2:27][O:28]1>C1CCOC1.CCN(CC)CC.ClCCCl.On1nnc2ccccc21>[CH3:1][NH:2][C:3](=[O:4])[C@H:5]([CH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[NH:14][C:15](=[O:16])[C@H:17]([CH2:18][C:19](=[O:20])[NH:21][O:22][CH:23]1[CH2:24][CH2:25][CH2:26][CH2:27][O:28]1)[CH2:29][CH:30]([CH3:31])[CH3:32]\"}",
"molecule": {
"id": "rpwv4b35w99dubqeoaatw9vy",
"inchikey": "YYRSQNXFTZXXGE-ZDOMSUIMSA-N",
"smiles": "CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)NOC1CCCCO1)CC(C)C"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070049518A1;0149;435293\",\"rsmi\":\"CC(C)(C)[O:21][C:19]([CH2:18][C@@H:17]([C:15]([NH:14][C@H:5]([C:3]([NH:2][CH3:1])=[O:4])[CH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)=[O:16])[CH2:22][CH:23]([CH3:24])[CH3:25])=[O:20]>ClCCl.O=C(O)C(F)(F)F>[CH3:1][NH:2][C:3](=[O:4])[C@H:5]([CH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[NH:14][C:15](=[O:16])[C@H:17]([CH2:18][C:19](=[O:20])[OH:21])[CH2:22][CH:23]([CH3:24])[CH3:25]\"}",
"molecule": {
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"inchikey": "VTGLWMUUTZYOEZ-HOTGVXAUSA-N",
"smiles": "CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)O)CC(C)C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070049518A1;0147;435292\",\"rsmi\":\"O[C:15](=[O:16])[C@H:17]([CH2:18][C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:26][CH:27]([CH3:28])[CH3:29].[CH3:1][NH:2][C:3](=[O:4])[C@H:5]([CH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[NH2:14]>CCN(CC)CC.CN(C)C=O.ClCCCl.On1nnc2ccccc21>[CH3:1][NH:2][C:3](=[O:4])[C@H:5]([CH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[NH:14][C:15](=[O:16])[C@H:17]([CH2:18][C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:26][CH:27]([CH3:28])[CH3:29]\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20070049518A1;0146;435291\",\"rsmi\":\"C[O:16][C:14]([C@@H:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[CH2:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])=[O:15]>CO.O.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[CH2:4][C@@H:5]([CH2:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[C:14](=[O:15])[OH:16]\"}",
"molecule": {
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"inchikey": "NPIMKSLXCPUXPD-VIFPVBQESA-N",
"smiles": "CC(C)C[C@@H](CC(=O)OC(C)(C)C)C(=O)O"
},
"children": [
{
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"moleculeId": "wurt0543u83a3zsnxdlyd6yd",
"parentId": "cmisc08a102ta5idd22o7r237",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070049518A1;0144;435290\",\"rsmi\":\"CC(C)(C)OC(=O)OC(=O)O[C:10]([CH3:11])([CH3:12])[CH3:13].[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][C:7](=[O:8])[OH:9])[CH2:14][CH:15]([CH3:16])[CH3:17]>CC(C)(C)O.CN(C)c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[CH2:14][CH:15]([CH3:16])[CH3:17]\"}",
"molecule": {
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"smiles": "COC(=O)[C@H](CC(=O)OC(C)(C)C)CC(C)C"
},
"children": [
{
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"molecule": {
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},
{
"id": "cmisc08a102tg5iddpq251s48",
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"molecule": {
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"smiles": "COC(=O)[C@H](CC(=O)O)CC(C)C"
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{
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"metadata": "{\"ID\":\"US20070049518A1;0131;435288\",\"rsmi\":\"CO[C:3](=[O:4])[C@@H:5]([NH2:6])[CH2:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[CH3:1][NH2:2]>CCO.Cl>[CH3:1][NH:2][C:3](=[O:4])[C@@H:5]([NH2:6])[CH2:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
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"smiles": "CNC(=O)[C@@H](N)CCc1ccccc1"
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{
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{
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}