Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(c1cccc(NC(=O)c2cccc(C(C)(C)C#N)c2)c1)c1ncc2nc(NC(=O)c3cccnc3)sc2n1
InChiKey
KBJOREVJTBEBNJ-UHFFFAOYSA-N
Route Content Hash
f91ce4b7c8dc9e2004461df3c5d5661883ab21334c15b3ba5ff12234d3e263bf
Route Signature
3bb2820bdc999629ba58fda39c8065663c9d0334640087725416c70e170078d6
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": "cmisc049a00yb3oddvpky5lwe",
"signature": "3bb2820bdc999629ba58fda39c8065663c9d0334640087725416c70e170078d6",
"contentHash": "f91ce4b7c8dc9e2004461df3c5d5661883ab21334c15b3ba5ff12234d3e263bf",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc049a00ya3odd4rt195kf",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00157",
"moleculeId": "sx5g3h9nh8n07e23ep9exej9",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sx5g3h9nh8n07e23ep9exej9",
"inchikey": "KBJOREVJTBEBNJ-UHFFFAOYSA-N",
"smiles": "CN(c1cccc(NC(=O)c2cccc(C(C)(C)C#N)c2)c1)c1ncc2nc(NC(=O)c3cccnc3)sc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc049a00yb3oddvpky5lwe",
"moleculeId": "sx5g3h9nh8n07e23ep9exej9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100249119A1;2013;949741\",\"rsmi\":\"Cl[C:32](=[O:33])[c:34]1[cH:35][cH:36][cH:37][n:38][cH:39]1.[CH3:1][N:2]([c:3]1[cH:4][c:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]([C:12]([CH3:13])([CH3:14])[C:15]#[N:16])[cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[c:23]1[n:24][c:25]2[c:26]([cH:27][n:28]1)[n:29][c:30]([NH2:31])[s:40]2>Cl.O=C(O)O.[Na+].c1ccncc1>[CH3:1][N:2]([c:3]1[cH:4][c:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]([C:12]([CH3:13])([CH3:14])[C:15]#[N:16])[cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[c:23]1[n:24][c:25]2[c:26]([cH:27][n:28]1)[n:29][c:30]([NH:31][C:32](=[O:33])[c:34]1[cH:35][cH:36][cH:37][n:38][cH:39]1)[s:40]2\"}",
"molecule": {
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"inchikey": "KBJOREVJTBEBNJ-UHFFFAOYSA-N",
"smiles": "CN(c1cccc(NC(=O)c2cccc(C(C)(C)C#N)c2)c1)c1ncc2nc(NC(=O)c3cccnc3)sc2n1"
},
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{
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"metadata": "{\"ID\":\"US20100249119A1;2005;949738\",\"rsmi\":\"O=[N+:29]([O-])[c:26]1[c:25]([S:32][C:30]#[N:31])[n:24][c:23]([N:2]([CH3:1])[c:3]2[cH:4][cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[c:11]3[cH:12][c:13]([C:14]([CH3:15])([CH3:16])[C:17]#[N:18])[cH:19][cH:20][cH:21]3)[cH:22]2)[n:28][cH:27]1>CCO.CN1CCCC1=O.Cl.[Na+].O>[CH3:1][N:2]([c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[cH:12][c:13]([C:14]([CH3:15])([CH3:16])[C:17]#[N:18])[cH:19][cH:20][cH:21]2)[cH:22]1)[c:23]1[n:24][c:25]2[c:26]([cH:27][n:28]1)[n:29][c:30]([NH2:31])[s:32]2\"}",
"molecule": {
"id": "mzvsd1rj2046golkvjfpgxvk",
"inchikey": "FLZDEVKULPKVDH-UHFFFAOYSA-N",
"smiles": "CN(c1cccc(NC(=O)c2cccc(C(C)(C)C#N)c2)c1)c1ncc2nc(N)sc2n1"
},
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{
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"metadata": "{\"ID\":\"US20100249119A1;2004;949737\",\"rsmi\":\"Cl[c:23]1[n:24][cH:25][c:26]([N+:27](=[O:28])[O-:29])[c:30]([S:31][C:32]#[N:33])[n:34]1.[CH3:1][NH:2][c:3]1[cH:4][c:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]([C:12]([CH3:13])([CH3:14])[C:15]#[N:16])[cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22]1>C1CCOC1.CCN(C(C)C)C(C)C.O=C(O)O.[Na+]>[CH3:1][N:2]([c:3]1[cH:4][c:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]([C:12]([CH3:13])([CH3:14])[C:15]#[N:16])[cH:17][cH:18][cH:19]2)[cH:20][cH:21][cH:22]1)[c:23]1[n:24][cH:25][c:26]([N+:27](=[O:28])[O-:29])[c:30]([S:31][C:32]#[N:33])[n:34]1\"}",
"molecule": {
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"inchikey": "CHLIEOHEUJSNNX-UHFFFAOYSA-N",
"smiles": "CN(c1cccc(NC(=O)c2cccc(C(C)(C)C#N)c2)c1)c1ncc([N+](=O)[O-])c(SC#N)n1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100249119A1;2003;949736\",\"rsmi\":\"O=[CH:1][NH:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[cH:12][c:13]([C:14]([CH3:15])([CH3:16])[C:17]#[N:18])[cH:19][cH:20][cH:21]2)[cH:22]1>C1CCOC1.O=C(O)O.[Na+]>[CH3:1][NH:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9](=[O:10])[c:11]2[cH:12][c:13]([C:14]([CH3:15])([CH3:16])[C:17]#[N:18])[cH:19][cH:20][cH:21]2)[cH:22]1\"}",
"molecule": {
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"smiles": "CNc1cccc(NC(=O)c2cccc(C(C)(C)C#N)c2)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100249119A1;1991;949731\",\"rsmi\":\"O=[CH:18][OH:19].[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([NH2:17])[cH:20][cH:21][cH:22]2)[cH:23]1>C1CCOC1.CC(=O)OC(C)=O.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([NH:17][CH:18]=[O:19])[cH:20][cH:21][cH:22]2)[cH:23]1\"}",
"molecule": {
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"inchikey": "HVMCBPTZILMDHM-UHFFFAOYSA-N",
"smiles": "CC(C)(C#N)c1cccc(C(=O)Nc2cccc(NC=O)c2)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100249119A1;1989;949730\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[cH:15][c:14]([NH:13][C:11]([c:10]2[cH:9][cH:8][cH:7][c:6]([C:2]([CH3:1])([CH3:3])[C:4]#[N:5])[cH:21]2)=[O:12])[cH:20][cH:19][cH:18]1>C.C1CCOC1.CCO.[Pd]>[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([NH2:17])[cH:18][cH:19][cH:20]2)[cH:21]1\"}",
"molecule": {
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"smiles": "CC(C)(C#N)c1cccc(C(=O)Nc2cccc(N)c2)c1"
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{
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"metadata": "{\"ID\":\"US20100249119A1;1987;949729\",\"rsmi\":\"Cl[C:11]([c:10]1[cH:9][cH:8][cH:7][c:6]([C:2]([CH3:1])([CH3:3])[C:4]#[N:5])[cH:23]1)=[O:12].[NH2:13][c:14]1[cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21][cH:22]1>CN(C)c1ccncc1.c1ccncc1>[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21][cH:22]2)[cH:23]1\"}",
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{
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{
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}