Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1c(NC(=S)NCCN)ccc2ocnc12
InChiKey
BOTATBVDXIPEQD-UHFFFAOYSA-N
Route Content Hash
80e605e2fb0e0a2edb210e36c20e246dcb32e16c3fcf99b3c61c7f4f0d8c8945
Route Signature
87f8d1ff0fdbb0805776fb1dcedad08e5804508ffe8162ea14ca363cb81e12bd
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": "cmisc049e00yt3oddajof2iyn",
"signature": "87f8d1ff0fdbb0805776fb1dcedad08e5804508ffe8162ea14ca363cb81e12bd",
"contentHash": "80e605e2fb0e0a2edb210e36c20e246dcb32e16c3fcf99b3c61c7f4f0d8c8945",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc049e00ys3oddd7qylx59",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00172",
"moleculeId": "kp0llkj00plnbalhwoxg2wca",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kp0llkj00plnbalhwoxg2wca",
"inchikey": "BOTATBVDXIPEQD-UHFFFAOYSA-N",
"smiles": "CCc1c(NC(=S)NCCN)ccc2ocnc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc049g00yu3odd2ko8trfb",
"routeId": "cmisc049e00yt3oddajof2iyn",
"moleculeId": "kp0llkj00plnbalhwoxg2wca",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06110952;;481957\",\"rsmi\":\"[CH3:1][CH2:2][c:3]1[c:4]([N:5]=[C:6]=[S:7])[cH:12][cH:13][c:14]2[c:15]1[n:16][cH:17][o:18]2.[NH2:8][CH2:9][CH2:10][NH2:11]>Cc1ccccc1>[CH3:1][CH2:2][c:3]1[c:4]([NH:5][C:6](=[S:7])[NH:8][CH2:9][CH2:10][NH2:11])[cH:12][cH:13][c:14]2[c:15]1[n:16][cH:17][o:18]2\"}",
"molecule": {
"id": "kp0llkj00plnbalhwoxg2wca",
"inchikey": "BOTATBVDXIPEQD-UHFFFAOYSA-N",
"smiles": "CCc1c(NC(=S)NCCN)ccc2ocnc12"
},
"children": [
{
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"metadata": "{\"ID\":\"US06110952;;481956\",\"rsmi\":\"[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:8][cH:9][c:10]2[c:11]1[n:12][cH:13][o:14]2.c1ccc(O[C:6](Oc2ccccn2)=[S:7])nc1>ClCCl>[CH3:1][CH2:2][c:3]1[c:4]([N:5]=[C:6]=[S:7])[cH:8][cH:9][c:10]2[c:11]1[n:12][cH:13][o:14]2\"}",
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"smiles": "CCc1c(N=C=S)ccc2ocnc12"
},
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{
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"metadata": "{\"ID\":\"US06110952;;481955\",\"rsmi\":\"O=C(C(F)(F)F)[NH:5][c:4]1[c:3]([CH2:2][CH3:1])[c:9]2[c:8]([cH:7][cH:6]1)[o:12][cH:11][n:10]2>CCOC(C)=O.CO.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:6][cH:7][c:8]2[c:9]1[n:10][cH:11][o:12]2\"}",
"molecule": {
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"smiles": "CCc1c(N)ccc2ocnc12"
},
"children": [
{
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"metadata": "{\"ID\":\"US06110952;;481954\",\"rsmi\":\"CCO[CH:17](OCC)OCC.[CH3:1][CH2:2][c:3]1[c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([OH:18])[c:15]1[NH2:16]>CO.Cl>[CH3:1][CH2:2][c:3]1[c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]2[c:15]1[n:16][cH:17][o:18]2\"}",
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},
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"molecule": {
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{
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"template": null,
"metadata": "{\"ID\":\"US06110952;;481953\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[c:3]([CH2:2][CH3:1])[c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]1[OH:15]>CO.O=C(Nc1ccccc1O)C(F)(F)F.[Pd]>[CH3:1][CH2:2][c:3]1[c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([OH:15])[c:16]1[NH2:17]\"}",
"molecule": {
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"inchikey": "LTAKARCJBJKWCI-UHFFFAOYSA-N",
"smiles": "CCc1c(NC(=O)C(F)(F)F)ccc(O)c1N"
},
"children": [
{
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"metadata": "{\"ID\":\"US06110952;;481952\",\"rsmi\":\"C[O:15][c:14]1[cH:13][cH:12][c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[c:3]([CH2:2][CH3:1])[c:16]1[N+:17](=[O:18])[O-:19]>BrB(Br)Br.CO.ClCCl.O>[CH3:1][CH2:2][c:3]1[c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([OH:15])[c:16]1[N+:17](=[O:18])[O-:19]\"}",
"molecule": {
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"smiles": "CCc1c(NC(=O)C(F)(F)F)ccc(O)c1[N+](=O)[O-]"
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{
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"metadata": "{\"ID\":\"US06110952;;481951\",\"rsmi\":\"O=C(O[C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])C(F)(F)F.[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:12][cH:13][c:14]([O:15][CH3:16])[c:17]1[N+:18](=[O:19])[O-:20]>CCN(CC)CC.Cl.ClCCl>[CH3:1][CH2:2][c:3]1[c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([O:15][CH3:16])[c:17]1[N+:18](=[O:19])[O-:20]\"}",
"molecule": {
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"smiles": "CCc1c(NC(=O)C(F)(F)F)ccc(OC)c1[N+](=O)[O-]"
},
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"metadata": "{\"ID\":\"US06110952;;481950\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([CH2:2][CH3:1])[c:11]([N+:12](=[O:13])[O-:14])[c:8]([O:9][CH3:10])[cH:7][cH:6]1>CO.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:6][cH:7][c:8]([O:9][CH3:10])[c:11]1[N+:12](=[O:13])[O-:14]\"}",
"molecule": {
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{
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{
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{
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{
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}