Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCN3CCOCC3)cc1CC2C(C)(C)C
InChiKey
DAFPFIABBUDWPI-UHFFFAOYSA-N
Route Content Hash
865d90cd55c5314be9df36c575e53ed4a4982c0256ed76b162905dfb553efb28
Route Signature
9837eb87d896285d9e4fa2b9cc554727a38f3898bf95142d37956aa313f3267d
Synthesis route with 9 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc049400xs3odd7l1h1p8k",
"signature": "9837eb87d896285d9e4fa2b9cc554727a38f3898bf95142d37956aa313f3267d",
"contentHash": "865d90cd55c5314be9df36c575e53ed4a4982c0256ed76b162905dfb553efb28",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc049400xr3oddwlxnqzhr",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00123",
"moleculeId": "qlk2joqyachir1f099q1a6lb",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qlk2joqyachir1f099q1a6lb",
"inchikey": "DAFPFIABBUDWPI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCN3CCOCC3)cc1CC2C(C)(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc049500xt3oddu3p623h0",
"routeId": "cmisc049400xs3odd7l1h1p8k",
"moleculeId": "qlk2joqyachir1f099q1a6lb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160207914A9;1905;1909369\",\"rsmi\":\"Cl[CH2:18][CH2:19][CH2:20][N:21]1[CH2:22][CH2:23][O:24][CH2:25][CH2:26]1.[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:27]([O:28][CH3:29])[cH:30]1)[CH2:31][CH:32]2[C:33]([CH3:34])([CH3:35])[CH3:36]>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][CH2:19][CH2:20][N:21]3[CH2:22][CH2:23][O:24][CH2:25][CH2:26]3)[c:27]([O:28][CH3:29])[cH:30]1)[CH2:31][CH:32]2[C:33]([CH3:34])([CH3:35])[CH3:36]\"}",
"molecule": {
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"inchikey": "DAFPFIABBUDWPI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCN3CCOCC3)cc1CC2C(C)(C)C"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20160207914A9;1707;1909309\",\"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]([C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:22]3)cc1>CCO.[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[C:24]([CH3:25])([CH3:26])[CH3:27]\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(O)cc1CC2C(C)(C)C"
},
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{
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"metadata": "{\"ID\":\"US20160207914A9;1705;1909308\",\"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[C:31]([CH3:32])([CH3:33])[CH3:34]>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[C:31]([CH3:32])([CH3:33])[CH3:34]\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20160207914A9;1703;1909307\",\"rsmi\":\"CCO[CH:7]=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[C:11]([CH3:10])=[O:12].[N:8]1=[CH:9][c:13]2[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]2)[CH2:29][CH:30]1[C:31]([CH3:32])([CH3:33])[CH3:34]>CCO>[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[C:31]([CH3:32])([CH3:33])[CH3:34]\"}",
"molecule": {
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"inchikey": "JHFQNENOHPNXTR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=CN2C(CC1=O)c1cc(OC)c(OCc3ccccc3)cc1CC2C(C)(C)C"
},
"children": [
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"molecule": {
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"smiles": "CCOC=C(C(C)=O)C(=O)OCC"
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{
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"metadata": "{\"ID\":\"US20160207914A9;1701;1909306\",\"rsmi\":\"O=[CH:22][NH:21][CH:16]([CH2:15][c:14]1[cH:13][c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[c:3]([O:2][CH3:1])[cH:24][cH:23]1)[C:17]([CH3:18])([CH3:19])[CH3:20]>ClCCl.N.O.O=P(Cl)(Cl)Cl>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13][c:14]2[c:23]([cH:24]1)[CH:22]=[N:21][CH:16]([C:17]([CH3:18])([CH3:19])[CH3:20])[CH2:15]2\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20160207914A9;1699;1909305\",\"rsmi\":\"O[CH:18]=[O:19].[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13][c:14]([CH2:15][CH:16]([NH2:17])[C:20]([CH3:21])([CH3:22])[CH3:23])[cH:24][cH:25]1>C1COCCO1>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13][c:14]([CH2:15][CH:16]([NH:17][CH:18]=[O:19])[C:20]([CH3:21])([CH3:22])[CH3:23])[cH:24][cH:25]1\"}",
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{
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"metadata": "{\"ID\":\"US20160207914A9;1695;1909303\",\"rsmi\":\"Br[c:14]1[cH:13][c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[c:3]([O:2][CH3:1])[cH:23][cH:22]1.[CH3:15][C:16](=[O:17])[C:18]([CH3:19])([CH3:20])[CH3:21]>C1COCCO1.CC(C)(C)O[Na].CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Pd].[Pd]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13][c:14]([CH2:15][C:16](=[O:17])[C:18]([CH3:19])([CH3:20])[CH3:21])[cH:22][cH:23]1\"}",
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}